6-N-[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(2-methyl-3-pyridinyl)methyl]-8-chloro-3-ethynyl-4-N-[(1R)-1-phenylethyl]quinoline-4,6-diamine;8-chloro-4-(3-chloro-2-fluoro-4-methylanilino)-6-[[(S)-(2-methyl-3-pyridinyl)-(3-propan-2-yl-1,2-dihydrotriazol-5-yl)methyl]amino]quinoline-3-carbonitrile;8-chloro-6-N-[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-3-ethynyl-4-N-[(1R)-1-phenylpropyl]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-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]-2-methylisoquinolin-1-one

C132H132Cl5F9N30O — CID 160703431

About 6-N-[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(2-methyl-3-pyridinyl)methyl]-8-chloro-3-ethynyl-4-N-[(1R)-1-phenylethyl]quinoline-4,6-diamine;8-chloro-4-(3-chloro-2-fluoro-4-methylanilino)-6-[[(S)-(2-methyl-3-pyridinyl)-(3-propan-2-yl-1,2-dihydrotriazol-5-yl)methyl]amino]quinoline-3-carbonitrile;8-chloro-6-N-[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-3-ethynyl-4-N-[(1R)-1-phenylpropyl]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-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]-2-methylisoquinolin-1-one

6-N-[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(2-methyl-3-pyridinyl)methyl]-8-chloro-3-ethynyl-4-N-[(1R)-1-phenylethyl]quinoline-4,6-diamine;8-chloro-4-(3-chloro-2-fluoro-4-methylanilino)-6-[[(S)-(2-methyl-3-pyridinyl)-(3-propan-2-yl-1,2-dihydrotriazol-5-yl)methyl]amino]quinoline-3-carbonitrile;8-chloro-6-N-[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-3-ethynyl-4-N-[(1R)-1-phenylpropyl]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-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]-2-methylisoquinolin-1-one (PubChem CID 160703431) has the molecular formula C132H132Cl5F9N30O and a molecular weight of 2502.96 g/mol. Its IUPAC name is 6-N-[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(2-methyl-3-pyridinyl)methyl]-8-chloro-3-ethynyl-4-N-[(1R)-1-phenylethyl]quinoline-4,6-diamine;8-chloro-4-(3-chloro-2-fluoro-4-methylanilino)-6-[[(S)-(2-methyl-3-pyridinyl)-(3-propan-2-yl-1,2-dihydrotriazol-5-yl)methyl]amino]quinoline-3-carbonitrile;8-chloro-6-N-[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-3-ethynyl-4-N-[(1R)-1-phenylpropyl]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-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]-2-methylisoquinolin-1-one.

Molecular Properties

• Compound Name: 6-N-[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(2-methyl-3-pyridinyl)methyl]-8-chloro-3-ethynyl-4-N-[(1R)-1-phenylethyl]quinoline-4,6-diamine;8-chloro-4-(3-chloro-2-fluoro-4-methylanilino)-6-[[(S)-(2-methyl-3-pyridinyl)-(3-propan-2-yl-1,2-dihydrotriazol-5-yl)methyl]amino]quinoline-3-carbonitrile;8-chloro-6-N-[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-3-ethynyl-4-N-[(1R)-1-phenylpropyl]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-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]-2-methylisoquinolin-1-one
• PubChem CID: 160703431
• Molecular Formula: C132H132Cl5F9N30O
• Molecular Weight: 2502.96 g/mol
• Exact Mass: 2498.95
• IUPAC Name: 6-N-[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(2-methyl-3-pyridinyl)methyl]-8-chloro-3-ethynyl-4-N-[(1R)-1-phenylethyl]quinoline-4,6-diamine;8-chloro-4-(3-chloro-2-fluoro-4-methylanilino)-6-[[(S)-(2-methyl-3-pyridinyl)-(3-propan-2-yl-1,2-dihydrotriazol-5-yl)methyl]amino]quinoline-3-carbonitrile;8-chloro-6-N-[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-3-ethynyl-4-N-[(1R)-1-phenylpropyl]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-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]-2-methylisoquinolin-1-one
• SMILES: C#Cc1cnc2c(Cl)cc(N[C@H](C3=CN(C4(C(F)F)CC4)NN3)c3ccc(F)nc3C)cc2c1N[C@H](CC)c1ccccc1.C#Cc1cnc2c(Cl)cc(N[C@H](C3=CN(C4(C(F)F)CC4)NN3)c3cccc4c(=O)n(C)ccc34)cc2c1NCC(C)(C)C(F)(F)F.C#Cc1cnc2c(Cl)cc(N[C@H](C3=CN(C4CCN(C(C)(C)C)CC4)NN3)c3cccnc3C)cc2c1N[C@H](C)c1ccccc1.Cc1ccc(Nc2c(C#N)cnc3c(Cl)cc(N[C@H](C4=CN(C(C)C)NN4)c4cccnc4C)cc23)c(F)c1Cl
• InChI: InChI=1S/C37H43ClN8.C33H31ClF5N7O.C33H31ClF3N7.C29H27Cl2FN8/c1-7-26-22-40-35-31(34(26)41-24(2)27-12-9-8-10-13-27)20-28(21-32(35)38)42-36(30-14-11-17-39-25(30)3)33-23-46(44-43-33)29-15-18-45(19-16-29)37(4,5)6;1-5-18-15-40-27-23(26(18)41-17-31(2,3)33(37,38)39)13-19(14-24(27)34)42-28(25-16-46(44-43-25)32(10-11-32)30(35)36)21-7-6-8-22-20(21)9-12-45(4)29(22)47;1-4-20-17-38-30-24(29(20)41-26(5-2)21-9-7-6-8-10-21)15-22(16-25(30)34)40-31(23-11-12-28(35)39-19(23)3)27-18-44(43-42-27)33(13-14-33)32(36)37;1-15(2)40-14-24(38-39-40)29(20-6-5-9-34-17(20)4)36-19-10-21-27(18(12-33)13-35-28(21)22(30)11-19)37-23-8-7-16(3)25(31)26(23)32/h1,8-14,17,20-24,29,36,42-44H,15-16,18-19H2,2-6H3,(H,40,41);1,6-9,12-16,28,30,42-44H,10-11,17H2,2-4H3,(H,40,41);1,6-12,15-18,26,31-32,40,42-43H,5,13-14H2,2-3H3,(H,38,41);5-11,13-15,29,36,38-39H,1-4H3,(H,35,37)/t24-,36+;28-;26-,31+;29-/m1010/s1
• InChIKey: RQXKBBBLJKFTEO-VJBGUBFZSA-N
• XLogP: 28.60
• TPSA: 344.70 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 31
• Rotatable Bonds: 34
• Heavy Atoms: 177
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2502.96
LogP ≤ 5	28.60
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	31

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-N-[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(2-methyl-3-pyridinyl)methyl]-8-chloro-3-ethynyl-4-N-[(1R)-1-phenylethyl]quinoline-4,6-diamine;8-chloro-4-(3-chloro-2-fluoro-4-methylanilino)-6-[[(S)-(2-methyl-3-pyridinyl)-(3-propan-2-yl-1,2-dihydrotriazol-5-yl)methyl]amino]quinoline-3-carbonitrile;8-chloro-6-N-[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-3-ethynyl-4-N-[(1R)-1-phenylpropyl]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-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]-2-methylisoquinolin-1-one?

The IUPAC name of 6-N-[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(2-methyl-3-pyridinyl)methyl]-8-chloro-3-ethynyl-4-N-[(1R)-1-phenylethyl]quinoline-4,6-diamine;8-chloro-4-(3-chloro-2-fluoro-4-methylanilino)-6-[[(S)-(2-methyl-3-pyridinyl)-(3-propan-2-yl-1,2-dihydrotriazol-5-yl)methyl]amino]quinoline-3-carbonitrile;8-chloro-6-N-[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-3-ethynyl-4-N-[(1R)-1-phenylpropyl]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-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]-2-methylisoquinolin-1-one (CID 160703431) is 6-N-[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(2-methyl-3-pyridinyl)methyl]-8-chloro-3-ethynyl-4-N-[(1R)-1-phenylethyl]quinoline-4,6-diamine;8-chloro-4-(3-chloro-2-fluoro-4-methylanilino)-6-[[(S)-(2-methyl-3-pyridinyl)-(3-propan-2-yl-1,2-dihydrotriazol-5-yl)methyl]amino]quinoline-3-carbonitrile;8-chloro-6-N-[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-3-ethynyl-4-N-[(1R)-1-phenylpropyl]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-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]-2-methylisoquinolin-1-one.

What is the SMILES notation for 6-N-[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(2-methyl-3-pyridinyl)methyl]-8-chloro-3-ethynyl-4-N-[(1R)-1-phenylethyl]quinoline-4,6-diamine;8-chloro-4-(3-chloro-2-fluoro-4-methylanilino)-6-[[(S)-(2-methyl-3-pyridinyl)-(3-propan-2-yl-1,2-dihydrotriazol-5-yl)methyl]amino]quinoline-3-carbonitrile;8-chloro-6-N-[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-3-ethynyl-4-N-[(1R)-1-phenylpropyl]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-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]-2-methylisoquinolin-1-one?

The canonical SMILES for 6-N-[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(2-methyl-3-pyridinyl)methyl]-8-chloro-3-ethynyl-4-N-[(1R)-1-phenylethyl]quinoline-4,6-diamine;8-chloro-4-(3-chloro-2-fluoro-4-methylanilino)-6-[[(S)-(2-methyl-3-pyridinyl)-(3-propan-2-yl-1,2-dihydrotriazol-5-yl)methyl]amino]quinoline-3-carbonitrile;8-chloro-6-N-[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-3-ethynyl-4-N-[(1R)-1-phenylpropyl]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-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]-2-methylisoquinolin-1-one is C#Cc1cnc2c(Cl)cc(N[C@H](C3=CN(C4(C(F)F)CC4)NN3)c3ccc(F)nc3C)cc2c1N[C@H](CC)c1ccccc1.C#Cc1cnc2c(Cl)cc(N[C@H](C3=CN(C4(C(F)F)CC4)NN3)c3cccc4c(=O)n(C)ccc34)cc2c1NCC(C)(C)C(F)(F)F.C#Cc1cnc2c(Cl)cc(N[C@H](C3=CN(C4CCN(C(C)(C)C)CC4)NN3)c3cccnc3C)cc2c1N[C@H](C)c1ccccc1.Cc1ccc(Nc2c(C#N)cnc3c(Cl)cc(N[C@H](C4=CN(C(C)C)NN4)c4cccnc4C)cc23)c(F)c1Cl.

What is the InChIKey of 6-N-[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(2-methyl-3-pyridinyl)methyl]-8-chloro-3-ethynyl-4-N-[(1R)-1-phenylethyl]quinoline-4,6-diamine;8-chloro-4-(3-chloro-2-fluoro-4-methylanilino)-6-[[(S)-(2-methyl-3-pyridinyl)-(3-propan-2-yl-1,2-dihydrotriazol-5-yl)methyl]amino]quinoline-3-carbonitrile;8-chloro-6-N-[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-3-ethynyl-4-N-[(1R)-1-phenylpropyl]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-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]-2-methylisoquinolin-1-one?

The InChIKey is RQXKBBBLJKFTEO-VJBGUBFZSA-N. The full InChI is InChI=1S/C37H43ClN8.C33H31ClF5N7O.C33H31ClF3N7.C29H27Cl2FN8/c1-7-26-22-40-35-31(34(26)41-24(2)27-12-9-8-10-13-27)20-28(21-32(35)38)42-36(30-14-11-17-39-25(30)3)33-23-46(44-43-33)29-15-18-45(19-16-29)37(4,5)6;1-5-18-15-40-27-23(26(18)41-17-31(2,3)33(37,38)39)13-19(14-24(27)34)42-28(25-16-46(44-43-25)32(10-11-32)30(35)36)21-7-6-8-22-20(21)9-12-45(4)29(22)47;1-4-20-17-38-30-24(29(20)41-26(5-2)21-9-7-6-8-10-21)15-22(16-25(30)34)40-31(23-11-12-28(35)39-19(23)3)27-18-44(43-42-27)33(13-14-33)32(36)37;1-15(2)40-14-24(38-39-40)29(20-6-5-9-34-17(20)4)36-19-10-21-27(18(12-33)13-35-28(21)22(30)11-19)37-23-8-7-16(3)25(31)26(23)32/h1,8-14,17,20-24,29,36,42-44H,15-16,18-19H2,2-6H3,(H,40,41);1,6-9,12-16,28,30,42-44H,10-11,17H2,2-4H3,(H,40,41);1,6-12,15-18,26,31-32,40,42-43H,5,13-14H2,2-3H3,(H,38,41);5-11,13-15,29,36,38-39H,1-4H3,(H,35,37)/t24-,36+;28-;26-,31+;29-/m1010/s1.

What are the key properties of 6-N-[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(2-methyl-3-pyridinyl)methyl]-8-chloro-3-ethynyl-4-N-[(1R)-1-phenylethyl]quinoline-4,6-diamine;8-chloro-4-(3-chloro-2-fluoro-4-methylanilino)-6-[[(S)-(2-methyl-3-pyridinyl)-(3-propan-2-yl-1,2-dihydrotriazol-5-yl)methyl]amino]quinoline-3-carbonitrile;8-chloro-6-N-[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-3-ethynyl-4-N-[(1R)-1-phenylpropyl]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-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]-2-methylisoquinolin-1-one?

6-N-[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(2-methyl-3-pyridinyl)methyl]-8-chloro-3-ethynyl-4-N-[(1R)-1-phenylethyl]quinoline-4,6-diamine;8-chloro-4-(3-chloro-2-fluoro-4-methylanilino)-6-[[(S)-(2-methyl-3-pyridinyl)-(3-propan-2-yl-1,2-dihydrotriazol-5-yl)methyl]amino]quinoline-3-carbonitrile;8-chloro-6-N-[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-3-ethynyl-4-N-[(1R)-1-phenylpropyl]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-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]-2-methylisoquinolin-1-one has a molecular weight of 2502.96 g/mol, XLogP of 28.60, 34 rotatable bonds, 16 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 6-N-[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(2-methyl-3-pyridinyl)methyl]-8-chloro-3-ethynyl-4-N-[(1R)-1-phenylethyl]quinoline-4,6-diamine;8-chloro-4-(3-chloro-2-fluoro-4-methylanilino)-6-[[(S)-(2-methyl-3-pyridinyl)-(3-propan-2-yl-1,2-dihydrotriazol-5-yl)methyl]amino]quinoline-3-carbonitrile;8-chloro-6-N-[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-3-ethynyl-4-N-[(1R)-1-phenylpropyl]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-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]-2-methylisoquinolin-1-one is sourced from PubChem (CID 160703431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).