6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(6-chloro-4-methyl-3-pyridinyl)methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile;6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(6-methoxy-3-pyridinyl)methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(2-methoxy-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine;5-[(S)-[[8-chloro-3-ethynyl-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinolin-6-yl]amino]-[3-(1-methylcyclopropyl)-1,2-dihydrotriazol-5-yl]methyl]-2-methylisoquinolin-1-one

C132H141Cl7F6N32O3 — CID 160769636

About 6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(6-chloro-4-methyl-3-pyridinyl)methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile;6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(6-methoxy-3-pyridinyl)methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(2-methoxy-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine;5-[(S)-[[8-chloro-3-ethynyl-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinolin-6-yl]amino]-[3-(1-methylcyclopropyl)-1,2-dihydrotriazol-5-yl]methyl]-2-methylisoquinolin-1-one

6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(6-chloro-4-methyl-3-pyridinyl)methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile;6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(6-methoxy-3-pyridinyl)methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(2-methoxy-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine;5-[(S)-[[8-chloro-3-ethynyl-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinolin-6-yl]amino]-[3-(1-methylcyclopropyl)-1,2-dihydrotriazol-5-yl]methyl]-2-methylisoquinolin-1-one (PubChem CID 160769636) has the molecular formula C132H141Cl7F6N32O3 and a molecular weight of 2585.96 g/mol. Its IUPAC name is 6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(6-chloro-4-methyl-3-pyridinyl)methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile;6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(6-methoxy-3-pyridinyl)methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(2-methoxy-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine;5-[(S)-[[8-chloro-3-ethynyl-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinolin-6-yl]amino]-[3-(1-methylcyclopropyl)-1,2-dihydrotriazol-5-yl]methyl]-2-methylisoquinolin-1-one.

Molecular Properties

• Compound Name: 6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(6-chloro-4-methyl-3-pyridinyl)methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile;6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(6-methoxy-3-pyridinyl)methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(2-methoxy-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine;5-[(S)-[[8-chloro-3-ethynyl-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinolin-6-yl]amino]-[3-(1-methylcyclopropyl)-1,2-dihydrotriazol-5-yl]methyl]-2-methylisoquinolin-1-one
• PubChem CID: 160769636
• Molecular Formula: C132H141Cl7F6N32O3
• Molecular Weight: 2585.96 g/mol
• Exact Mass: 2580.96
• IUPAC Name: 6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(6-chloro-4-methyl-3-pyridinyl)methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile;6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(6-methoxy-3-pyridinyl)methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(2-methoxy-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine;5-[(S)-[[8-chloro-3-ethynyl-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinolin-6-yl]amino]-[3-(1-methylcyclopropyl)-1,2-dihydrotriazol-5-yl]methyl]-2-methylisoquinolin-1-one
• SMILES: C#Cc1cnc2c(Cl)cc(N[C@H](C3=CN(C4(C(F)(F)F)CC4)NN3)c3cccnc3OC)cc2c1NCC(C)(C)C.C#Cc1cnc2c(Cl)cc(N[C@H](C3=CN(C4(C)CC4)NN3)c3cccc4c(=O)n(C)ccc34)cc2c1NCC(C)(C)C(F)(F)F.COc1ccc([C@H](Nc2cc(Cl)c3ncc(C#N)c(Nc4ccc(C)c(Cl)c4)c3c2)C2=CN(C3CCN(C(C)(C)C)CC3)NN2)cn1.Cc1ccc(Nc2c(C#N)cnc3c(Cl)cc(N[C@H](C4=CN(C5CCN(C(C)(C)C)CC5)NN4)c4cnc(Cl)cc4C)cc23)cc1Cl
• InChI: InChI=1S/C35H38Cl3N9.C35H39Cl2N9O.C33H33ClF3N7O.C29H31ClF3N7O/c1-20-6-7-23(14-28(20)36)42-32-22(16-39)17-41-33-26(32)13-24(15-29(33)37)43-34(27-18-40-31(38)12-21(27)2)30-19-47(45-44-30)25-8-10-46(11-9-25)35(3,4)5;1-21-6-8-24(15-28(21)36)41-32-23(17-38)19-40-34-27(32)14-25(16-29(34)37)42-33(22-7-9-31(47-5)39-18-22)30-20-46(44-43-30)26-10-12-45(13-11-26)35(2,3)4;1-6-19-16-38-28-24(27(19)39-18-31(2,3)33(35,36)37)14-20(15-25(28)34)40-29(26-17-44(42-41-26)32(4)11-12-32)22-8-7-9-23-21(22)10-13-43(5)30(23)45;1-6-17-14-35-24-20(23(17)36-16-27(2,3)4)12-18(13-21(24)30)37-25(19-8-7-11-34-26(19)41-5)22-15-40(39-38-22)28(9-10-28)29(31,32)33/h6-7,12-15,17-19,25,34,43-45H,8-11H2,1-5H3,(H,41,42);6-9,14-16,18-20,26,33,42-44H,10-13H2,1-5H3,(H,40,41);1,7-10,13-17,29,40-42H,11-12,18H2,2-5H3,(H,38,39);1,7-8,11-15,25,37-39H,9-10,16H2,2-5H3,(H,35,36)/t34-;33-;29-;25-/m0000/s1
• InChIKey: RZDIKDKFCCLJRE-BXWSIORDSA-N
• XLogP: 28.59
• TPSA: 390.19 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 35
• Rotatable Bonds: 31
• Heavy Atoms: 180
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2585.96
LogP ≤ 5	28.59
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(6-chloro-4-methyl-3-pyridinyl)methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile;6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(6-methoxy-3-pyridinyl)methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(2-methoxy-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine;5-[(S)-[[8-chloro-3-ethynyl-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinolin-6-yl]amino]-[3-(1-methylcyclopropyl)-1,2-dihydrotriazol-5-yl]methyl]-2-methylisoquinolin-1-one?

The IUPAC name of 6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(6-chloro-4-methyl-3-pyridinyl)methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile;6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(6-methoxy-3-pyridinyl)methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(2-methoxy-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine;5-[(S)-[[8-chloro-3-ethynyl-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinolin-6-yl]amino]-[3-(1-methylcyclopropyl)-1,2-dihydrotriazol-5-yl]methyl]-2-methylisoquinolin-1-one (CID 160769636) is 6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(6-chloro-4-methyl-3-pyridinyl)methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile;6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(6-methoxy-3-pyridinyl)methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(2-methoxy-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine;5-[(S)-[[8-chloro-3-ethynyl-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinolin-6-yl]amino]-[3-(1-methylcyclopropyl)-1,2-dihydrotriazol-5-yl]methyl]-2-methylisoquinolin-1-one.

What is the SMILES notation for 6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(6-chloro-4-methyl-3-pyridinyl)methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile;6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(6-methoxy-3-pyridinyl)methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(2-methoxy-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine;5-[(S)-[[8-chloro-3-ethynyl-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinolin-6-yl]amino]-[3-(1-methylcyclopropyl)-1,2-dihydrotriazol-5-yl]methyl]-2-methylisoquinolin-1-one?

The canonical SMILES for 6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(6-chloro-4-methyl-3-pyridinyl)methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile;6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(6-methoxy-3-pyridinyl)methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(2-methoxy-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine;5-[(S)-[[8-chloro-3-ethynyl-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinolin-6-yl]amino]-[3-(1-methylcyclopropyl)-1,2-dihydrotriazol-5-yl]methyl]-2-methylisoquinolin-1-one is C#Cc1cnc2c(Cl)cc(N[C@H](C3=CN(C4(C(F)(F)F)CC4)NN3)c3cccnc3OC)cc2c1NCC(C)(C)C.C#Cc1cnc2c(Cl)cc(N[C@H](C3=CN(C4(C)CC4)NN3)c3cccc4c(=O)n(C)ccc34)cc2c1NCC(C)(C)C(F)(F)F.COc1ccc([C@H](Nc2cc(Cl)c3ncc(C#N)c(Nc4ccc(C)c(Cl)c4)c3c2)C2=CN(C3CCN(C(C)(C)C)CC3)NN2)cn1.Cc1ccc(Nc2c(C#N)cnc3c(Cl)cc(N[C@H](C4=CN(C5CCN(C(C)(C)C)CC5)NN4)c4cnc(Cl)cc4C)cc23)cc1Cl.

What is the InChIKey of 6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(6-chloro-4-methyl-3-pyridinyl)methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile;6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(6-methoxy-3-pyridinyl)methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(2-methoxy-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine;5-[(S)-[[8-chloro-3-ethynyl-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinolin-6-yl]amino]-[3-(1-methylcyclopropyl)-1,2-dihydrotriazol-5-yl]methyl]-2-methylisoquinolin-1-one?

The InChIKey is RZDIKDKFCCLJRE-BXWSIORDSA-N. The full InChI is InChI=1S/C35H38Cl3N9.C35H39Cl2N9O.C33H33ClF3N7O.C29H31ClF3N7O/c1-20-6-7-23(14-28(20)36)42-32-22(16-39)17-41-33-26(32)13-24(15-29(33)37)43-34(27-18-40-31(38)12-21(27)2)30-19-47(45-44-30)25-8-10-46(11-9-25)35(3,4)5;1-21-6-8-24(15-28(21)36)41-32-23(17-38)19-40-34-27(32)14-25(16-29(34)37)42-33(22-7-9-31(47-5)39-18-22)30-20-46(44-43-30)26-10-12-45(13-11-26)35(2,3)4;1-6-19-16-38-28-24(27(19)39-18-31(2,3)33(35,36)37)14-20(15-25(28)34)40-29(26-17-44(42-41-26)32(4)11-12-32)22-8-7-9-23-21(22)10-13-43(5)30(23)45;1-6-17-14-35-24-20(23(17)36-16-27(2,3)4)12-18(13-21(24)30)37-25(19-8-7-11-34-26(19)41-5)22-15-40(39-38-22)28(9-10-28)29(31,32)33/h6-7,12-15,17-19,25,34,43-45H,8-11H2,1-5H3,(H,41,42);6-9,14-16,18-20,26,33,42-44H,10-13H2,1-5H3,(H,40,41);1,7-10,13-17,29,40-42H,11-12,18H2,2-5H3,(H,38,39);1,7-8,11-15,25,37-39H,9-10,16H2,2-5H3,(H,35,36)/t34-;33-;29-;25-/m0000/s1.

What are the key properties of 6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(6-chloro-4-methyl-3-pyridinyl)methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile;6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(6-methoxy-3-pyridinyl)methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(2-methoxy-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine;5-[(S)-[[8-chloro-3-ethynyl-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinolin-6-yl]amino]-[3-(1-methylcyclopropyl)-1,2-dihydrotriazol-5-yl]methyl]-2-methylisoquinolin-1-one?

6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(6-chloro-4-methyl-3-pyridinyl)methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile;6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(6-methoxy-3-pyridinyl)methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(2-methoxy-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine;5-[(S)-[[8-chloro-3-ethynyl-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinolin-6-yl]amino]-[3-(1-methylcyclopropyl)-1,2-dihydrotriazol-5-yl]methyl]-2-methylisoquinolin-1-one has a molecular weight of 2585.96 g/mol, XLogP of 28.59, 31 rotatable bonds, 16 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(6-chloro-4-methyl-3-pyridinyl)methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile;6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(6-methoxy-3-pyridinyl)methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(2-methoxy-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine;5-[(S)-[[8-chloro-3-ethynyl-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinolin-6-yl]amino]-[3-(1-methylcyclopropyl)-1,2-dihydrotriazol-5-yl]methyl]-2-methylisoquinolin-1-one is sourced from PubChem (CID 160769636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).