Molecule Details

UNK-CYC-68f84b31-8 View Submission
N#Cc1cnn(-c2cccc(C(=O)NNC(=O)c3ccc(F)cc3Br)c2)c1N
Molecular Properties
SMILES:
N#Cc1cnn(-c2cccc(C(=O)NNC(=O)c3ccc(F)cc3Br)c2)c1N
MW: 442.02
Fraction sp3: 0.0
HBA: 6
HBD: 3
Rotatable Bonds: 3
TPSA: 125.83
cLogP: 2.3
Covalent Warhead: ✗
Covalent Fragment: ✗
Order Status
Shipped: 2021-05-12

Oxygen-nitrogen single bond

Singel acyclic N-N bonds

Filter9_metal

Filter20_hydrazine

aniline

aryl bromide

acyl hydrazine

Hetero_hetero

hydrazine

N#Cc1cnn(-c2cccc(C(=O)NNC(=O)c3ccc(Cl)cc3F)c2)c1N

UNK-CYC-68f84b31-44
0.671

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N#Cc1cnn(-c2cccc(C(=O)NNC(=O)NCC(F)(F)F)c2)c1N

UNK-CYC-68f84b31-54
0.639

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N#Cc1cnn(-c2cccc(C(=O)NNC(=O)c3cccc(C(F)(F)F)c3)c2)c1N

UNK-CYC-68f84b31-58
0.639

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N#Cc1cnn(-c2cccc(C(=O)NNC(=O)c3c(Cl)cccc3Cl)c2)c1N

UNK-CYC-68f84b31-39
0.600

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N#Cc1cnn(-c2cccc(C(=O)NNC(=O)OCc3ccccc3)c2)c1N

UNK-CYC-68f84b31-52
0.560

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CC(NC(=O)c1cccc(-n2ncc(C#N)c2N)c1)C(F)(F)C(F)(F)F

UNK-CYC-68f84b31-15
0.552

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COC(=O)C(CC(F)(F)F)NC(=O)c1cccc(-n2ncc(C#N)c2N)c1

UNK-CYC-68f84b31-79
0.527

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CCS(=O)(=O)CC(C)NC(=O)c1cccc(-n2ncc(C#N)c2N)c1

UNK-CYC-68f84b31-26
0.511

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CC(Oc1cccc(Cl)c1)C(=O)NNC(=O)c1cccc(-n2ncc(C#N)c2N)c1

UNK-CYC-68f84b31-29
0.505

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CC(NC(=O)c1cccc(-n2ncc(C#N)c2N)c1)C(O)c1c(F)cccc1F

UNK-CYC-68f84b31-14
0.495

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N#Cc1cnn(-c2cccc(C(=O)NC(CCc3ccccc3)C(F)(F)F)c2)c1N

UNK-CYC-68f84b31-3
0.490

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COCC(C)(CC(=O)OC)NC(=O)c1cccc(-n2ncc(C#N)c2N)c1

UNK-CYC-68f84b31-59
0.484

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CC(CC(=O)OCc1ccccc1)NC(=O)c1cccc(-n2ncc(C#N)c2N)c1

UNK-CYC-68f84b31-6
0.480

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COc1ccc([C@H](NC(=O)c2cccc(-n3ncc(C#N)c3N)c2)C(F)(F)F)cc1F

UNK-CYC-68f84b31-9
0.475

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CC(C)(C)OC(=O)N[C@@H]1C[C@H]1NC(=O)c1cccc(-n2ncc(C#N)c2N)c1

UNK-CYC-68f84b31-71
0.465

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CC(C)C[C@H](NC(=O)c1cccc(-n2ncc(C#N)c2N)c1)C(=O)NCCN(C)C

UNK-CYC-68f84b31-48
0.450

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N#Cc1cnn(-c2cccc(C(=O)N3C[C@@H](F)C[C@@H]3C(F)(F)F)c2)c1N

UNK-CYC-68f84b31-11
0.448

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N#Cc1cnn(-c2cccc(C(=O)NCC(O)COc3cccc(C(F)(F)F)c3)c2)c1N

UNK-CYC-68f84b31-30
0.431

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CC(C)CC(NC(=O)c1cccc(-n2ncc(C#N)c2N)c1)C(=O)Nc1nccs1

UNK-CYC-68f84b31-10
0.429

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CCC(NC(=O)c1cccc(-n2ncc(C#N)c2N)c1)C1CN(Cc2ccccc2)CCO1

UNK-CYC-68f84b31-55
0.425

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CCC(C)N(CC(=O)OC)C(=O)c1cccc(-n2ncc(C#N)c2N)c1

UNK-CYC-68f84b31-61
0.418

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CCN(C(=O)c1cccc(-n2ncc(C#N)c2N)c1)C(C)CS(=O)(=O)CC

UNK-CYC-68f84b31-12
0.408

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CC(C)(C)OC(=O)NC[C@@H]1C[C@H](F)CN1C(=O)c1cccc(-n2ncc(C#N)c2N)c1

UNK-CYC-68f84b31-28
0.384

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CC(C)NC(=O)OCC1CCCCN1C(=O)c1cccc(-n2ncc(C#N)c2N)c1

UNK-CYC-68f84b31-47
0.373

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CC1CN(CC2CCCN2C(=O)c2cccc(-n3ncc(C#N)c3N)c2)CC(C)O1

UNK-CYC-68f84b31-27
0.363

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O=C(NNC(=O)c1c(Cl)cccc1Cl)c1cccc(-n2nccc2C(F)(F)F)c1

UNK-CYC-68f84b31-4
0.340

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O=C(NNC(=O)c1cccc(-n2nccc2C(F)(F)F)c1)OCc1ccccc1

UNK-CYC-68f84b31-70
0.327

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CCC(CC)NC(=O)C(=O)NNC(=O)c1cccc(-n2nccc2C(F)(F)F)c1

UNK-CYC-68f84b31-45
0.327

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N#CC(Cc1ccccc1)NC(=O)c1cccc(-n2nccc2C(F)(F)F)c1

UNK-CYC-68f84b31-41
0.312

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CC(C)c1nc(C#N)c(NNC(=O)c2cccc(-n3nccc3C(F)(F)F)c2)o1

UNK-CYC-68f84b31-90
0.310

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CC(NC(=O)OC(C)(C)C)C(=O)NNC(=O)c1cccc(-n2nccc2C(F)(F)F)c1

UNK-CYC-68f84b31-74
0.309

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N#CC(NC(=O)c1cccc(-n2nccc2C(F)(F)F)c1)c1c(F)cccc1Cl

UNK-CYC-68f84b31-53
0.304

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CCOC(=O)CC(C#N)NC(=O)c1cccc(-n2nccc2C(F)(F)F)c1

UNK-CYC-68f84b31-83
0.303

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CC(NC(=O)c1cccc(-n2nccc2C(F)(F)F)c1)c1c(F)cccc1F

UNK-CYC-68f84b31-65
0.295

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N#Cc1cnn(-c2ccccc2)c1NC(=O)COC(=O)c1cccc(-n2nccc2C(F)(F)F)c1

UNK-CYC-68f84b31-24
0.292

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CCOC(=O)C(CCC#N)NC(=O)c1cccc(-n2nccc2C(F)(F)F)c1

UNK-CYC-68f84b31-80
0.289

View
CCOC(=O)C(C)NC(=O)C(C)NC(=O)c1cccc(-n2nccc2C(F)(F)F)c1

UNK-CYC-68f84b31-62
0.286

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CC(C)OCCC(C#N)NC(=O)c1cccc(-n2nccc2C(F)(F)F)c1

UNK-CYC-68f84b31-68
0.283

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CCS(=O)(=O)CC(C)NC(=O)c1cccc(-n2nccc2C(F)(F)F)c1

UNK-CYC-68f84b31-34
0.283

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COC(=O)C[C@@H](C)NC(=O)c1cccc(-n2nccc2C(F)(F)F)c1

UNK-CYC-68f84b31-81
0.280

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COCC(NC(=O)c1cccc(-n2nccc2C(F)(F)F)c1)C(=O)OC

UNK-CYC-68f84b31-60
0.280

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N#Cc1ccc(Cl)cc1NC(=O)COC(=O)c1cccc(-n2nccc2C(F)(F)F)c1

UNK-CYC-68f84b31-46
0.277

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COCC(C)(CC(=O)OC)NC(=O)c1cccc(-n2nccc2C(F)(F)F)c1

UNK-CYC-68f84b31-64
0.264

View
N#Cc1cnn(-c2ccccc2NC(=O)Cc2ccn[nH]2)c1N

BAR-COM-4e090d3a-14
0.257

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COC(=O)[C@H](Cc1c[nH]cn1)NC(=O)c1cccc(-n2nccc2C(F)(F)F)c1

UNK-CYC-68f84b31-78
0.250

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Nc1nnnn1-c1cccc(C(=O)Nc2c(-c3cccnc3)nc3ccccn23)c1

BAR-COM-4e090d3a-2
0.246

View
N#Cc1cc(S(=O)(=O)NC(=O)c2cncnc2)ccc1F

MAR-TRE-8190bb11-1
0.245

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N#CC1CC(F)CN1C(=O)c1cccc(-n2nccc2C(F)(F)F)c1

UNK-CYC-68f84b31-19
0.241

View
CC(OC(=O)c1cccc(-n2nccc2C(F)(F)F)c1)C(=O)Nc1cc(Cl)ccc1C#N

UNK-CYC-68f84b31-51
0.240

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CC(NC(=O)c1cncnc1)(C(=O)O)c1ccc(F)cc1Br

MAR-TRE-8190bb11-22
0.240

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N#Cc1ccc(S(=O)(=O)NC(=O)c2cncnc2)cc1Br

MAR-TRE-92684b97-60
0.237

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COC(=O)C(C)NC(=O)c1ccc(F)cc1NC(=O)c1cncnc1

MAR-TRE-a9136c7b-12
0.236

View
CCN(CC(C)C#N)C(=O)c1cccc(-n2nccc2C(F)(F)F)c1

UNK-CYC-68f84b31-31
0.232

View
CC(NC(=O)c1cncnc1)(C(=O)O)c1cccc(F)c1

MAR-TRE-8190bb11-36
0.230

View
N#Cc1cccc(C(=O)NCCn2c(=O)n(Cc3ccc(F)cc3)c3cccnc32)c1

MAR-TRE-04c86cea-54
0.228

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O=C(NCc1cccc(NC(=O)c2cccc(F)c2)c1)c1cncnc1

MAR-TRE-9d18ae8c-10
0.227

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N#Cc1cnc(SCC(=O)Nc2ccc(Cl)c(Br)c2)nc1N

MAR-TRE-6c5ef77a-45
0.227

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O=C(O)Cc1cccc(C(=O)NC(=O)c2cncnc2)c1

MAR-TRE-92684b97-66
0.227

View
COC(=O)CC(C)(NC(=O)c1cncnc1)c1cccc(F)c1

MAR-TRE-799db12b-75
0.226

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CCNc1ncc(C#N)cc1CCc1cccc(C(N)=O)c1

GAB-REV-df64cf17-1
0.224

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CCC(CC#N)NC(=O)C(=O)Nc1cccc(-n2nccc2C(F)(F)F)c1

UNK-CYC-68f84b31-43
0.224

View
CC(C)NC(=O)OCC1CCCCN1C(=O)c1cccc(-n2nccc2C(F)(F)F)c1

UNK-CYC-68f84b31-73
0.224

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N#Cc1cccc(C(=O)Nc2ncc([N+](=O)[O-])s2)c1

GAB-FAC-0d239413-1
0.221

View
N#Cc1ccncc1NC(=O)c1cccc(NC(=O)Nc2cccnc2)c1

MAK-UNK-10dfa458-24
0.220

View
CSc1nc(N)nc(SCC(=O)Nc2cccc(F)c2)c1C#N

MAR-TRE-f5c2d31c-6
0.216

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CSc1nc(N)nc(SCC(=O)Nc2cccc(F)c2)c1C#N

MAR-TRE-6c5ef77a-47
0.216

View
O=C(CNC(=O)c1cccc(O)c1)NC(=O)c1cncnc1

MAR-TRE-66ac689e-28
0.216

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CCC(C(=O)Nc1c(C#N)cnn1-c1nc(C)cc(C)n1)c1ccccc1

MAT-POS-b5746674-123
0.214

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N#Cc1cnc2nc(-c3ccccc3)nn2c1N

MAT-POS-b5746674-118
0.214

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NC(=O)CCCCC(=O)N1CCN(Cc2cccc(F)c2)CC1

VIT-UNK-2a0afa28-3
0.214

View
O=C(NC(CCO)c1cccc(F)c1)c1cncnc1

MAR-TRE-66ac689e-68
0.214

View
N#Cc1cnc2ncnn2c1N

MAR-TRE-6c5ef77a-95
0.213

View
N#Cc1cccnc1SCC(=O)Nc1cccc(F)c1

MAR-TRE-0fda4e82-47
0.213

View
Cc1cc(S(=O)(=O)NC(=O)c2cncnc2)ccc1C#N

MAR-TRE-92684b97-59
0.210

View
Cc1cc(C)nc(-n2ncc(C#N)c2NC(=O)C(c2ccccc2)c2ccccc2)n1

MAT-POS-b5746674-124
0.209

View
N#CS(=O)(=O)Nc1cccc(C(=O)Nc2cccc(N3CCCC3=O)c2)c1

MAK-UNK-10dfa458-25
0.209

View
Cc1ccncc1-c1ccc(=O)n(-c2cccc(C(=O)Nc3ccco3)c2)c1

BEN-VAN-5787f7d3-5
0.208

View
N#CCCn1cc(C(=O)NC(=O)c2cncnc2)cn1

MAR-TRE-e82e6c98-19
0.208

View
N#Cc1ccc(S(=O)(=O)NC(=O)c2cncnc2)cc1Cl

MAR-TRE-8190bb11-60
0.208

View
O=C(NCC(Cc1cccc(F)c1)C(=O)O)c1cncnc1

MAR-TRE-92684b97-91
0.208

View
COc1ccc(C(N)=O)cc1S(=O)(=O)NC(=O)c1cccc(F)c1

WIL-UNI-1faa9b10-44
0.208

View
NC(=O)c1cccc(CNC(=O)NCc2cnn(-c3ccccc3)c2)c1

AAR-UNI-c25c2f1e-25
0.207

View
O=C(NC(Cn1cnc2ccccc21)c1ccc(F)cc1)c1cncnc1

MAR-TRE-92684b97-49
0.207

View
CC(NC(=O)c1ccc(Br)o1)C(=O)NS(=O)(=O)c1ccc(C#N)c(C(F)(F)F)c1

UNK-CYC-68f84b31-18
0.207

View
CC(C)(C#N)C(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)NCCc1cccc(F)c1)c1cccnc1

PET-UNK-7d68125a-2
0.206

View
O=C(NS(=O)(=O)c1ccc(F)c(C(=O)O)c1)c1cncnc1

MAR-TRE-8190bb11-37
0.206

View
O=C(N/N=C/c1cc(Br)c(O)c(Br)c1O)c1cccc(Br)c1

MAR-UCB-195bc32d-53
0.206

View
N#Cc1cc(C(=O)N2CCCCC2CNS(N)(=O)=O)cnc1C(F)(F)F

UNK-CYC-68f84b31-7
0.205

View
N#Cc1c(F)cccc1S(=O)(=O)NC(=O)c1cncnc1

MAR-TRE-8190bb11-15
0.204

View
O=C(NC(CCO)c1ccc(F)cc1F)c1cncnc1

MAR-TRE-a9136c7b-33
0.204

View
O=C(NC(c1cccc(F)c1)c1ccccn1)c1cncnc1

MAR-TRE-92684b97-18
0.204

View
N#Cc1cc(C(=O)Nc2ccccc2)c(N)nc1SCC(N)=O

MAR-TRE-0fda4e82-84
0.204

View
O=C(c1cccc(F)c1)C1CCN(C(=O)CCl)CC1

BEN-DND-76ad4ac9-4
0.202

View
N#Cc1cnc(SCC(=O)Nc2ccccc2F)nc1N

MAR-TRE-a3327163-46
0.202

View
N#Cc1cccc(C(=O)N[C@H]2[C@H](O)[C@H](O)C[C@@H]2c2ccc(C(F)(F)F)cc2)c1

FAR-UNI-736b943a-9
0.202

View
N#Cc1ccsc1S(=O)(=O)NC(=O)c1cncnc1

MAR-TRE-8190bb11-44
0.200

View
N#Cc1ccnc(C(=O)N2CCCCC2CNS(N)(=O)=O)c1F

UNK-CYC-68f84b31-1
0.200

View
N#Cc1cnc(SCC(=O)NCCc2ccccc2)nc1N

MAR-TRE-0fda4e82-1
0.200

View
CS(=O)(=O)Nc1cccc(C(=O)NCC(O)c2cccc(F)c2)c1

WIL-UNI-1faa9b10-7
0.200

View
NS(=O)(=O)c1cc(Cl)c(F)c(C(=O)NNc2ccc(Cl)c(F)c2)c1

WIL-UNI-1faa9b10-10
0.200

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Discussion:

Contributor: UNK, Cyclica - Sun, 16 May 2021 03:20:21 +0000