Molecule Details

JUL-TUD-06b2044f-18 View Submission
Cc1nn(CC2CC2)cc1NC(=O)Cc1cc(Cl)c(Cl)cc1F
3-aminopyridine-like Check Availability on Manifold
Molecular Properties
SMILES:
Cc1nn(CC2CC2)cc1NC(=O)Cc1cc(Cl)c(Cl)cc1F
MW: 355.07
Fraction sp3: 0.38
HBA: 3
HBD: 1
Rotatable Bonds: 5
TPSA: 46.92
cLogP: 4.23
Covalent Warhead: ✗
Covalent Fragment: ✗

halogenated ring

Cc1nnc2n1CC(CNC(=O)Cc1cc(Cl)c(Cl)cc1F)CC2

JUL-TUD-06b2044f-124
0.402

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O=C(Cc1cc(Cl)c(F)cc1Cl)Nc1cnnn1CC1CC1

JUL-TUD-06b2044f-86
0.374

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Cn1cc(C2COCCN2C(=O)Cc2cc(Cl)c(Cl)cc2F)cn1

JUL-TUD-06b2044f-148
0.337

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O=C(Cc1cc(Cl)c(F)cc1F)Nc1cncc2c1cnn2CC1CCO1

JUL-TUD-06b2044f-95
0.327

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COCCOCC1c2c(ncn2C)CCN1C(=O)Cc1cc(Cl)c(Cl)cc1F

JUL-TUD-06b2044f-133
0.324

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O=C(Cc1cc(Cl)c(Cl)cc1F)NCCC(O)c1cncnc1

JUL-TUD-06b2044f-117
0.319

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COCC1c2cnn(C)c2CCN1C(=O)Cc1cc(Cl)c(Cl)cc1F

JUL-TUD-06b2044f-131
0.313

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COc1cc(Cl)c(Cl)cc1CC(=O)Nc1cnnn1C1CC1

JUL-TUD-06b2044f-59
0.295

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CCc1nccn1CCC(=O)NCc1cc(Cl)c(Br)cc1F

JUL-TUD-06b2044f-127
0.293

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COc1ccncc1NC(=O)Cc1cc(F)c(F)cc1F

BAR-COM-0f94fc3d-34
0.286

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O=C(Cn1ccnc1)N(Cc1cc(Cl)c(Cl)cc1F)C1CCOCC1

JUL-TUD-06b2044f-130
0.277

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Cc1c(NC(=O)Cc2cccc(Cl)c2F)cnn1C

JAG-UCB-a3ef7265-5
0.275

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Cc1ccc(C(=O)N2CCN(Cc3cc(Cl)c(Cl)cc3F)CC2)s1

JUL-TUD-06b2044f-30
0.274

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O=C(Cc1cc(Cl)c(F)cc1F)NC1CCOc2cc(Cl)c(F)cc21

JUL-TUD-06b2044f-32
0.271

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Cc1nn(C(C)C)c(C)c1CC(=O)Nc1nncn1C1CC1

JAG-UCB-a3ef7265-19
0.269

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O=C(Cc1cc(F)cc(F)c1F)Nc1cnn(CC2CCOC2)c1

JUL-TUD-06b2044f-99
0.267

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CS(=O)(=O)NCc1cc(Cl)c(Cl)cc1CC(=O)Nc1cncc2ccccc12

ALP-POS-df536be7-5
0.265

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CC1COc2cc(Cl)c(Cl)cc2C1C(=O)Nc1cnnn1CC1CC1

JUL-TUD-06b2044f-7
0.264

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O=C(Cn1nnnc1CN1CCOCC1)NCc1cc(Cl)c(Cl)cc1F

JUL-TUD-06b2044f-152
0.264

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O=C(Cc1cc(Cl)ccc1F)Nc1cncc2ccccc12

RAL-THA-2d450e86-25
0.258

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O=C(Cc1cc(Cl)ccc1F)Nc1cncc2ccccc12

PET-UNK-dd44aeb6-1
0.258

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O=C(Cc1cc(Cl)c(F)cc1F)NC1COc2nccc(Cl)c21

JUL-TUD-06b2044f-37
0.257

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O=C(Cc1cc(Cl)c(F)cc1F)NC1COc2cc(Cl)cc(F)c21

JUL-TUD-06b2044f-36
0.255

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CCn1nc(C)c(CC(=O)NCc2cc(Cl)c(Cl)cc2OC)c1C

JUL-TUD-06b2044f-28
0.247

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Cn1cnnc1NC(=O)Cc1cccc(Cl)c1F

JAG-UCB-a3ef7265-2
0.247

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O=C(Cn1cncn1)NCc1cc(F)c(Cl)cc1Cl

JUL-TUD-06b2044f-98
0.245

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O=C(Cc1cccc(Cl)c1)Nc1nncn1C1CC1

NAU-LAT-e1818702-1
0.245

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O=C(Cc1cccc(Cl)c1)Nc1nncn1C1CC1

JAN-GHE-f4ca5a00-12
0.245

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O=C(Cc1c(F)cc(F)cc1F)NC1CCOc2cc(Cl)c(Cl)cc21

JUL-TUD-06b2044f-31
0.242

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CCOc1cc(Cl)c(Cl)cc1CNC(=O)CCn1nc(C)cc1C

JUL-TUD-06b2044f-34
0.240

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O=C(c1cccnc1)N1CCN(Cc2cc(Cl)c(Cl)cc2F)CC1

JUL-TUD-06b2044f-126
0.240

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COc1c(CC(=O)Nc2cncc3ccccc23)cc(Cl)cc1CC1CC(=O)N1

EDJ-MED-50011917-3
0.239

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O=C(Cc1cc(F)c(Cl)cc1Cl)Nn1cnnc1

JUL-TUD-06b2044f-97
0.239

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Cn1nncc1NC(=O)Cc1c(Cl)ccc(Cl)c1OCC1CCO1

JUL-TUD-06b2044f-94
0.238

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COc1ccc(Cl)cc1CC(=O)Nc1cn(C)c(=O)c2ccccc12

MAT-POS-3b92565d-7
0.238

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C=CC(=O)Nc1c(Cl)cccc1CC(=O)Nc1cccnc1C

AGN-NEW-cce853d0-2
0.238

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O=C(c1ccsc1)N1CCN(Cc2cc(Cl)c(Cl)cc2F)CC1

JUL-TUD-06b2044f-29
0.237

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O=C(Cc1cc(F)ccc1F)Nc1cnccc1O

MAR-TRE-7f7bb9f0-91
0.237

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Cc1ccc(N2CCOC2=O)cc1NC(=O)Cc1cnccc1Cl

BAR-COM-0f94fc3d-26
0.236

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O=C(Cc1cc(Cl)cc(Cl)c1F)Nc1cnn2ccncc12

JUL-TUD-06b2044f-96
0.235

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N#CC1(CS(=O)(=O)NCc2cc(Cl)c(Cl)cc2CC(=O)Nc2cncc3ccccc23)CC1

ALP-POS-bb8a3193-7
0.235

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O=C(Cc1cc(F)ccc1F)Nc1cncc2ccccc12

RAL-THA-2d450e86-26
0.235

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O=C(Cc1ccc(Cl)c(Cl)c1)Nc1cnnn1C1CCOCC1

JUL-TUD-06b2044f-68
0.235

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CCn1cnnc1CNC(=O)Cc1cc(F)c(Cl)cc1Cl

JUL-TUD-06b2044f-115
0.235

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COCCn1cc(CC(=O)Nc2cc(Cl)ccc2C)c2cccnc21

MAR-TRE-3159af1a-46
0.234

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Cc1nnc(NC(=O)Cc2cccc(Cl)c2F)n1C

JAG-UCB-a3ef7265-4
0.234

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CS(=O)(=O)NCc1ccc(Cl)cc1CC(=O)Nc1cnccc1C1CC1

ALP-POS-df536be7-3
0.234

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Cc1ccc(Cl)cc1CC(=O)Nc1cncc2ccccc12

RAL-THA-2d450e86-27
0.232

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O=C(Cc1ccc(F)c(Cl)c1)Nc1cncc2ccccc12

RAL-THA-2d450e86-6
0.230

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O=C(Cc1cc(Cl)c(F)cc1Cl)Nc1ncnc2c(F)c(F)cc(F)c12

JUL-TUD-06b2044f-19
0.230

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Cc1ccncc1NC(=O)Cc1cc(Cl)cc(-c2ccc(C3CC3(F)F)cc2)c1

MAT-POS-f42f3716-1
0.229

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COC(=O)Nc1ccc(Cl)cc1CC(=O)Nc1cncc2ccccc12

MIC-UNK-df9dcda8-4
0.229

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CS(=O)(=O)N1CCCC(NCc2ccc(Cl)cc2CC(=O)Nc2cncc3ccccc23)C1

MIC-UNK-06e5f114-3
0.228

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Cn1cnc2c(N3CCN(Cc4cc(Cl)c(Cl)cc4F)C3=O)cncc21

JUL-TUD-06b2044f-92
0.227

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COc1c(NC(=O)Cc2cccc(Cl)c2Cl)c(C)nn1C

JAG-UCB-a3ef7265-8
0.227

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CS(=O)(=O)Nc1ccc(Cl)cc1CC(=O)Nc1cncc2ccccc12

MIC-UNK-df9dcda8-1
0.226

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COc1cc(Cl)c(Cl)cc1CNC(=O)Cc1cn(C)c2cccc(F)c12

JUL-TUD-06b2044f-35
0.226

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Cc1c(CC(=O)Nc2cncc3ccccc23)cc(Cl)cc1OC1CC(=O)N1

EDJ-MED-50011917-2
0.226

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CC1(C(=O)Nc2cncc3cc(F)ccc23)CN(CC2CC2)S(=O)(=O)c2ccc(Cl)cc21

EDG-MED-b8f93667-5
0.226

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CCn1cc(CC(=O)Nc2cccnc2F)c2ccccc21

BAR-COM-0f94fc3d-57
0.225

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Cc1cc(Cl)c(CNC(=O)CCCc2ccc(F)nc2)cc1Cl

JUL-TUD-06b2044f-137
0.225

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CS(=O)(=O)N1CCC(CNc2ccc(Cl)cc2CC(=O)Nc2cncc3ccccc23)C1

MIC-UNK-37660950-4
0.225

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Cc1ccncc1NC(=O)Cc1cc(Cl)cc2oc(S(N)(=O)=O)cc12

NAU-LAT-0543f7f2-8
0.224

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O=C(Nc1nncn1C1CC1)[C@]1(F)CCOc2ccc(Cl)cc21

JOH-UNI-766085ab-1
0.224

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Cc1ccncc1NC(=O)Cc1cc(Cl)cc(NC2CCCC2O)c1

MAT-POS-044491d2-1
0.224

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Cc1nnc(NC(=O)Cc2cccc(Cl)c2F)s1

JAG-UCB-a3ef7265-10
0.223

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CCCCOc1ccc(Cl)cc1CC(=O)Nc1cnccc1C

EDG-MED-0da5ad92-7
0.223

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CN1CC(CNC(=O)C2CCOc3cc(F)c(Cl)cc32)C1

JUL-TUD-06b2044f-66
0.223

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CCC[C@H]1COc2ccc(Cl)cc2[C@@H]1C(=O)Nc1nncn1C1CC1

JAN-GHE-299e5c7e-4
0.223

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Cc1ccncc1NC(=O)Cc1cc(F)cc(OC2CC(=O)N2)c1

RAL-THA-901e9a10-2
0.222

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Cc1ccncc1NC(=O)Cc1ccc(Cl)c(OC2CC(=O)N2)c1

RAL-THA-901e9a10-8
0.222

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Cc1ccncc1NC(=O)Cc1cnn(C2(I)CC2)c1

DAR-DIA-0cde14eb-64
0.222

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COc1ccc(Cl)cc1CC(=O)Nc1cncc2ccccc12

MAT-POS-bbbbc21a-1
0.221

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COc1ccc(Cl)cc1CC(=O)Nc1cncc2ccccc12

MAT-POS-3b92565d-1
0.221

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O=C(Cc1cccc(Cl)c1)Nc1cncc2cnn(C3CC3)c12

EDJ-MED-239d8ca5-1
0.221

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COc1ccc(Cl)cc1CC(=O)Nc1cncc2ccccc12

RAL-THA-2d450e86-29
0.221

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CNc1cnc(F)c(NC(=O)CC2CCCCC2)c1

SID-ELM-b654bfa2-8
0.221

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N#CC1(CS(=O)(=O)NCc2cc(Cl)c(Cl)cc2CC(=O)Nc2cncc3c2CCCC3)CC1

ALP-POS-bb8a3193-2
0.220

View
CN(c1ccc(Cl)cc1CC(=O)Nc1cncc2ccccc12)S(C)(=O)=O

MIC-UNK-df9dcda8-2
0.220

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O=C(Nc1cnn(CC2CCOC2)c1)C1Cc2cc(Cl)c(Cl)cc21

JUL-TUD-06b2044f-5
0.220

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Cc1ccncc1NC(=O)Cc1ccncc1NC(=O)C(C)c1cccc(Cl)c1

MAK-UNK-f203cb68-4
0.220

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O=C(Cc1cc(Cl)ccc1Cl)Nc1cncc2ccccc12

PET-UNK-dd44aeb6-2
0.220

View
O=C(Cc1cccc(Cl)c1)Nc1cncc2cccc(F)c12

RUB-POS-1325a9ea-2
0.220

View
O=C(Cc1cccc(Cl)c1)Nc1cncc2cccc(F)c12

MIC-UNK-50cce87d-1
0.220

View
O=C(Cc1cccc(Cl)c1F)Nc1cncc2ccccc12

RAL-THA-2d450e86-19
0.220

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CCOc1cc(Cl)c(Cl)cc1CNC(=O)Cc1nc(C)c(C)s1

JUL-TUD-06b2044f-33
0.220

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CNc1cncnc1NC(=O)C1Cc2cc(Cl)c(Cl)cc21

JUL-TUD-06b2044f-60
0.220

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Cc1c(Cl)cccc1CC(=O)Nc1cncc2ccccc12

RAL-THA-2d450e86-20
0.220

View
O=C(Cc1cc(Cl)ccc1Cl)Nc1cncc2ccccc12

RAL-THA-2d450e86-24
0.220

View
Cc1c(Cl)cccc1CC(=O)Nc1cncc2ccccc12

MAT-POS-afd4d4fd-1
0.220

View
O=C(CCl)N1CCN(S(=O)(=O)c2ccc(F)c(Cl)c2)CC1

MAK-UNK-7c9d1431-10
0.220

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CS(=O)(=O)N1CCCC(CNc2ccc(Cl)cc2CC(=O)Nc2cncc3ccccc23)C1

MIC-UNK-37660950-3
0.220

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CC(=O)NCC[C@H]1COc2c(CC(=O)Nc3cnccc3C)cc(Cl)cc21

MIC-UNK-ea979c74-3
0.219

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CN(C)Cc1ccc(Cl)cc1CC(=O)Nc1cncc2ccccc12

BEN-DND-d1eb1f41-6
0.219

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CN(C)c1cnc(F)c(NC(=O)CC2CCCCC2)c1

SID-ELM-b654bfa2-9
0.219

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CNc1cnc(Cl)c(NC(=O)CC2CCCCC2)c1

SID-ELM-8b394441-17
0.219

View
CNC(=O)CN1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)c(F)cc2C1=O

EDJ-MED-015fb6b4-3
0.218

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CNC(=O)CNC(=O)c1ccc(Cl)cc1CC(=O)Nc1cncc2ccccc12

ALP-POS-d7944b10-1
0.218

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CNC(=O)CNC(=O)c1ccc(Cl)cc1CC(=O)Nc1cncc2ccccc12

ALP-POS-6479a3a9-3
0.218

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CNC(=O)CNCc1ccc(Cl)cc1CC(=O)Nc1cncc2ccccc12

ALP-POS-d7944b10-2
0.218

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Discussion:

Contributor: Julien Hazemann, TU-Dortmund & Idorsia Pharmaceuticals Ltd - Wed, 14 Jul 2021 12:04:53 +0000