6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(5,6-difluoro-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]-(2-propan-2-yloxy-3-pyridinyl)methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile;5-[(S)-[[8-chloro-3-ethynyl-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinolin-6-yl]amino]-[3-(1-cyclopropylcyclopropyl)-1,2-dihydrotriazol-5-yl]methyl]-2-methylisoquinolin-1-one;5-[(S)-[[8-chloro-3-ethynyl-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinolin-6-yl]amino]-[3-[(2S)-1-fluoropropan-2-yl]-1,2-dihydrotriazol-5-yl]methyl]-2-methylisoquinolin-1-one

C138H145Cl6F9N32O3 — CID 159862850

About 6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(5,6-difluoro-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]-(2-propan-2-yloxy-3-pyridinyl)methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile;5-[(S)-[[8-chloro-3-ethynyl-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinolin-6-yl]amino]-[3-(1-cyclopropylcyclopropyl)-1,2-dihydrotriazol-5-yl]methyl]-2-methylisoquinolin-1-one;5-[(S)-[[8-chloro-3-ethynyl-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinolin-6-yl]amino]-[3-[(2S)-1-fluoropropan-2-yl]-1,2-dihydrotriazol-5-yl]methyl]-2-methylisoquinolin-1-one

6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(5,6-difluoro-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]-(2-propan-2-yloxy-3-pyridinyl)methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile;5-[(S)-[[8-chloro-3-ethynyl-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinolin-6-yl]amino]-[3-(1-cyclopropylcyclopropyl)-1,2-dihydrotriazol-5-yl]methyl]-2-methylisoquinolin-1-one;5-[(S)-[[8-chloro-3-ethynyl-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinolin-6-yl]amino]-[3-[(2S)-1-fluoropropan-2-yl]-1,2-dihydrotriazol-5-yl]methyl]-2-methylisoquinolin-1-one (PubChem CID 159862850) has the molecular formula C138H145Cl6F9N32O3 and a molecular weight of 2683.60 g/mol. Its IUPAC name is 6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(5,6-difluoro-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]-(2-propan-2-yloxy-3-pyridinyl)methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile;5-[(S)-[[8-chloro-3-ethynyl-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinolin-6-yl]amino]-[3-(1-cyclopropylcyclopropyl)-1,2-dihydrotriazol-5-yl]methyl]-2-methylisoquinolin-1-one;5-[(S)-[[8-chloro-3-ethynyl-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinolin-6-yl]amino]-[3-[(2S)-1-fluoropropan-2-yl]-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]-(5,6-difluoro-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]-(2-propan-2-yloxy-3-pyridinyl)methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile;5-[(S)-[[8-chloro-3-ethynyl-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinolin-6-yl]amino]-[3-(1-cyclopropylcyclopropyl)-1,2-dihydrotriazol-5-yl]methyl]-2-methylisoquinolin-1-one;5-[(S)-[[8-chloro-3-ethynyl-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinolin-6-yl]amino]-[3-[(2S)-1-fluoropropan-2-yl]-1,2-dihydrotriazol-5-yl]methyl]-2-methylisoquinolin-1-one
• PubChem CID: 159862850
• Molecular Formula: C138H145Cl6F9N32O3
• Molecular Weight: 2683.60 g/mol
• Exact Mass: 2679.02
• IUPAC Name: 6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(5,6-difluoro-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]-(2-propan-2-yloxy-3-pyridinyl)methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile;5-[(S)-[[8-chloro-3-ethynyl-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinolin-6-yl]amino]-[3-(1-cyclopropylcyclopropyl)-1,2-dihydrotriazol-5-yl]methyl]-2-methylisoquinolin-1-one;5-[(S)-[[8-chloro-3-ethynyl-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinolin-6-yl]amino]-[3-[(2S)-1-fluoropropan-2-yl]-1,2-dihydrotriazol-5-yl]methyl]-2-methylisoquinolin-1-one
• SMILES: C#Cc1cnc2c(Cl)cc(N[C@H](C3=CN(C4(C5CC5)CC4)NN3)c3cccc4c(=O)n(C)ccc34)cc2c1NCC(C)(C)C(F)(F)F.C#Cc1cnc2c(Cl)cc(N[C@H](C3=CN([C@@H](C)CF)NN3)c3cccc4c(=O)n(C)ccc34)cc2c1NCC(C)(C)C(F)(F)F.Cc1ccc(Nc2c(C#N)cnc3c(Cl)cc(N[C@H](C4=CN(C5CCN(C(C)(C)C)CC5)NN4)c4cccnc4OC(C)C)cc23)cc1Cl.Cc1ccc(Nc2c(C#N)cnc3c(Cl)cc(N[C@H](C4=CN(C5CCN(C(C)(C)C)CC5)NN4)c4cnc(F)c(F)c4)cc23)cc1Cl
• InChI: InChI=1S/C37H43Cl2N9O.C35H35ClF3N7O.C34H35Cl2F2N9.C32H32ClF4N7O/c1-22(2)49-36-28(8-7-13-41-36)35(32-21-48(46-45-32)27-11-14-47(15-12-27)37(4,5)6)44-26-16-29-33(43-25-10-9-23(3)30(38)17-25)24(19-40)20-42-34(29)31(39)18-26;1-5-20-17-40-30-26(29(20)41-19-33(2,3)35(37,38)39)15-22(16-27(30)36)42-31(24-7-6-8-25-23(24)11-14-45(4)32(25)47)28-18-46(44-43-28)34(12-13-34)21-9-10-21;1-19-5-6-22(13-26(19)35)42-30-21(15-39)17-40-32-25(30)12-23(14-27(32)36)43-31(20-11-28(37)33(38)41-16-20)29-18-47(45-44-29)24-7-9-46(10-8-24)34(2,3)4;1-6-19-15-38-28-24(27(19)39-17-31(3,4)32(35,36)37)12-20(13-25(28)33)40-29(26-16-44(42-41-26)18(2)14-34)22-8-7-9-23-21(22)10-11-43(5)30(23)45/h7-10,13,16-18,20-22,27,35,44-46H,11-12,14-15H2,1-6H3,(H,42,43);1,6-8,11,14-18,21,31,42-44H,9-10,12-13,19H2,2-4H3,(H,40,41);5-6,11-14,16-18,24,31,43-45H,7-10H2,1-4H3,(H,40,42);1,7-13,15-16,18,29,40-42H,14,17H2,2-5H3,(H,38,39)/t35-;2*31-;18-,29-/m0000/s1
• InChIKey: NRJCMYXWHPOPGX-BPYHNTPCSA-N
• XLogP: 29.33
• TPSA: 390.07 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 35
• Rotatable Bonds: 34
• Heavy Atoms: 188
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2683.60
LogP ≤ 5	29.33
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]-(5,6-difluoro-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]-(2-propan-2-yloxy-3-pyridinyl)methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile;5-[(S)-[[8-chloro-3-ethynyl-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinolin-6-yl]amino]-[3-(1-cyclopropylcyclopropyl)-1,2-dihydrotriazol-5-yl]methyl]-2-methylisoquinolin-1-one;5-[(S)-[[8-chloro-3-ethynyl-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinolin-6-yl]amino]-[3-[(2S)-1-fluoropropan-2-yl]-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]-(5,6-difluoro-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]-(2-propan-2-yloxy-3-pyridinyl)methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile;5-[(S)-[[8-chloro-3-ethynyl-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinolin-6-yl]amino]-[3-(1-cyclopropylcyclopropyl)-1,2-dihydrotriazol-5-yl]methyl]-2-methylisoquinolin-1-one;5-[(S)-[[8-chloro-3-ethynyl-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinolin-6-yl]amino]-[3-[(2S)-1-fluoropropan-2-yl]-1,2-dihydrotriazol-5-yl]methyl]-2-methylisoquinolin-1-one (CID 159862850) is 6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(5,6-difluoro-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]-(2-propan-2-yloxy-3-pyridinyl)methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile;5-[(S)-[[8-chloro-3-ethynyl-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinolin-6-yl]amino]-[3-(1-cyclopropylcyclopropyl)-1,2-dihydrotriazol-5-yl]methyl]-2-methylisoquinolin-1-one;5-[(S)-[[8-chloro-3-ethynyl-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinolin-6-yl]amino]-[3-[(2S)-1-fluoropropan-2-yl]-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]-(5,6-difluoro-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]-(2-propan-2-yloxy-3-pyridinyl)methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile;5-[(S)-[[8-chloro-3-ethynyl-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinolin-6-yl]amino]-[3-(1-cyclopropylcyclopropyl)-1,2-dihydrotriazol-5-yl]methyl]-2-methylisoquinolin-1-one;5-[(S)-[[8-chloro-3-ethynyl-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinolin-6-yl]amino]-[3-[(2S)-1-fluoropropan-2-yl]-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]-(5,6-difluoro-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]-(2-propan-2-yloxy-3-pyridinyl)methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile;5-[(S)-[[8-chloro-3-ethynyl-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinolin-6-yl]amino]-[3-(1-cyclopropylcyclopropyl)-1,2-dihydrotriazol-5-yl]methyl]-2-methylisoquinolin-1-one;5-[(S)-[[8-chloro-3-ethynyl-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinolin-6-yl]amino]-[3-[(2S)-1-fluoropropan-2-yl]-1,2-dihydrotriazol-5-yl]methyl]-2-methylisoquinolin-1-one is C#Cc1cnc2c(Cl)cc(N[C@H](C3=CN(C4(C5CC5)CC4)NN3)c3cccc4c(=O)n(C)ccc34)cc2c1NCC(C)(C)C(F)(F)F.C#Cc1cnc2c(Cl)cc(N[C@H](C3=CN([C@@H](C)CF)NN3)c3cccc4c(=O)n(C)ccc34)cc2c1NCC(C)(C)C(F)(F)F.Cc1ccc(Nc2c(C#N)cnc3c(Cl)cc(N[C@H](C4=CN(C5CCN(C(C)(C)C)CC5)NN4)c4cccnc4OC(C)C)cc23)cc1Cl.Cc1ccc(Nc2c(C#N)cnc3c(Cl)cc(N[C@H](C4=CN(C5CCN(C(C)(C)C)CC5)NN4)c4cnc(F)c(F)c4)cc23)cc1Cl.

What is the InChIKey of 6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(5,6-difluoro-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]-(2-propan-2-yloxy-3-pyridinyl)methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile;5-[(S)-[[8-chloro-3-ethynyl-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinolin-6-yl]amino]-[3-(1-cyclopropylcyclopropyl)-1,2-dihydrotriazol-5-yl]methyl]-2-methylisoquinolin-1-one;5-[(S)-[[8-chloro-3-ethynyl-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinolin-6-yl]amino]-[3-[(2S)-1-fluoropropan-2-yl]-1,2-dihydrotriazol-5-yl]methyl]-2-methylisoquinolin-1-one?

The InChIKey is NRJCMYXWHPOPGX-BPYHNTPCSA-N. The full InChI is InChI=1S/C37H43Cl2N9O.C35H35ClF3N7O.C34H35Cl2F2N9.C32H32ClF4N7O/c1-22(2)49-36-28(8-7-13-41-36)35(32-21-48(46-45-32)27-11-14-47(15-12-27)37(4,5)6)44-26-16-29-33(43-25-10-9-23(3)30(38)17-25)24(19-40)20-42-34(29)31(39)18-26;1-5-20-17-40-30-26(29(20)41-19-33(2,3)35(37,38)39)15-22(16-27(30)36)42-31(24-7-6-8-25-23(24)11-14-45(4)32(25)47)28-18-46(44-43-28)34(12-13-34)21-9-10-21;1-19-5-6-22(13-26(19)35)42-30-21(15-39)17-40-32-25(30)12-23(14-27(32)36)43-31(20-11-28(37)33(38)41-16-20)29-18-47(45-44-29)24-7-9-46(10-8-24)34(2,3)4;1-6-19-15-38-28-24(27(19)39-17-31(3,4)32(35,36)37)12-20(13-25(28)33)40-29(26-16-44(42-41-26)18(2)14-34)22-8-7-9-23-21(22)10-11-43(5)30(23)45/h7-10,13,16-18,20-22,27,35,44-46H,11-12,14-15H2,1-6H3,(H,42,43);1,6-8,11,14-18,21,31,42-44H,9-10,12-13,19H2,2-4H3,(H,40,41);5-6,11-14,16-18,24,31,43-45H,7-10H2,1-4H3,(H,40,42);1,7-13,15-16,18,29,40-42H,14,17H2,2-5H3,(H,38,39)/t35-;2*31-;18-,29-/m0000/s1.

What are the key properties of 6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(5,6-difluoro-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]-(2-propan-2-yloxy-3-pyridinyl)methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile;5-[(S)-[[8-chloro-3-ethynyl-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinolin-6-yl]amino]-[3-(1-cyclopropylcyclopropyl)-1,2-dihydrotriazol-5-yl]methyl]-2-methylisoquinolin-1-one;5-[(S)-[[8-chloro-3-ethynyl-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinolin-6-yl]amino]-[3-[(2S)-1-fluoropropan-2-yl]-1,2-dihydrotriazol-5-yl]methyl]-2-methylisoquinolin-1-one?

6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(5,6-difluoro-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]-(2-propan-2-yloxy-3-pyridinyl)methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile;5-[(S)-[[8-chloro-3-ethynyl-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinolin-6-yl]amino]-[3-(1-cyclopropylcyclopropyl)-1,2-dihydrotriazol-5-yl]methyl]-2-methylisoquinolin-1-one;5-[(S)-[[8-chloro-3-ethynyl-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinolin-6-yl]amino]-[3-[(2S)-1-fluoropropan-2-yl]-1,2-dihydrotriazol-5-yl]methyl]-2-methylisoquinolin-1-one has a molecular weight of 2683.60 g/mol, XLogP of 29.33, 34 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]-(5,6-difluoro-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]-(2-propan-2-yloxy-3-pyridinyl)methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile;5-[(S)-[[8-chloro-3-ethynyl-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinolin-6-yl]amino]-[3-(1-cyclopropylcyclopropyl)-1,2-dihydrotriazol-5-yl]methyl]-2-methylisoquinolin-1-one;5-[(S)-[[8-chloro-3-ethynyl-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinolin-6-yl]amino]-[3-[(2S)-1-fluoropropan-2-yl]-1,2-dihydrotriazol-5-yl]methyl]-2-methylisoquinolin-1-one is sourced from PubChem (CID 159862850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).