8-chloro-6-[[(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-[[(1R)-1-phenylpent-4-ynyl]amino]quinoline-3-carbonitrile;8-chloro-6-N-[(S)-[3-[1-(difluoromethyl)cyclopropyl]-4-fluoro-1,2-dihydrotriazol-5-yl]-(1-methoxyisoquinolin-5-yl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-4-(2,2-dimethylpropylamino)-6-[[(6-fluoro-2-methyl-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-[4-fluoro-3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(1-methoxyisoquinolin-5-yl)methyl]quinoline-4,6-diamine

C127H124Cl4F12N30O2 — CID 158996946

About 8-chloro-6-[[(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-[[(1R)-1-phenylpent-4-ynyl]amino]quinoline-3-carbonitrile;8-chloro-6-N-[(S)-[3-[1-(difluoromethyl)cyclopropyl]-4-fluoro-1,2-dihydrotriazol-5-yl]-(1-methoxyisoquinolin-5-yl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-4-(2,2-dimethylpropylamino)-6-[[(6-fluoro-2-methyl-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-[4-fluoro-3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(1-methoxyisoquinolin-5-yl)methyl]quinoline-4,6-diamine

8-chloro-6-[[(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-[[(1R)-1-phenylpent-4-ynyl]amino]quinoline-3-carbonitrile;8-chloro-6-N-[(S)-[3-[1-(difluoromethyl)cyclopropyl]-4-fluoro-1,2-dihydrotriazol-5-yl]-(1-methoxyisoquinolin-5-yl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-4-(2,2-dimethylpropylamino)-6-[[(6-fluoro-2-methyl-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-[4-fluoro-3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(1-methoxyisoquinolin-5-yl)methyl]quinoline-4,6-diamine (PubChem CID 158996946) has the molecular formula C127H124Cl4F12N30O2 and a molecular weight of 2472.38 g/mol. Its IUPAC name is 8-chloro-6-[[(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-[[(1R)-1-phenylpent-4-ynyl]amino]quinoline-3-carbonitrile;8-chloro-6-N-[(S)-[3-[1-(difluoromethyl)cyclopropyl]-4-fluoro-1,2-dihydrotriazol-5-yl]-(1-methoxyisoquinolin-5-yl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-4-(2,2-dimethylpropylamino)-6-[[(6-fluoro-2-methyl-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-[4-fluoro-3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(1-methoxyisoquinolin-5-yl)methyl]quinoline-4,6-diamine.

Molecular Properties

• Compound Name: 8-chloro-6-[[(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-[[(1R)-1-phenylpent-4-ynyl]amino]quinoline-3-carbonitrile;8-chloro-6-N-[(S)-[3-[1-(difluoromethyl)cyclopropyl]-4-fluoro-1,2-dihydrotriazol-5-yl]-(1-methoxyisoquinolin-5-yl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-4-(2,2-dimethylpropylamino)-6-[[(6-fluoro-2-methyl-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-[4-fluoro-3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(1-methoxyisoquinolin-5-yl)methyl]quinoline-4,6-diamine
• PubChem CID: 158996946
• Molecular Formula: C127H124Cl4F12N30O2
• Molecular Weight: 2472.38 g/mol
• Exact Mass: 2468.91
• IUPAC Name: 8-chloro-6-[[(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-[[(1R)-1-phenylpent-4-ynyl]amino]quinoline-3-carbonitrile;8-chloro-6-N-[(S)-[3-[1-(difluoromethyl)cyclopropyl]-4-fluoro-1,2-dihydrotriazol-5-yl]-(1-methoxyisoquinolin-5-yl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-4-(2,2-dimethylpropylamino)-6-[[(6-fluoro-2-methyl-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-[4-fluoro-3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(1-methoxyisoquinolin-5-yl)methyl]quinoline-4,6-diamine
• SMILES: C#CCC[C@@H](Nc1c(C#N)cnc2c(Cl)cc(NC(C3=CN(C4CC4)NN3)c3ccc(F)nc3C)cc12)c1ccccc1.C#Cc1cnc2c(Cl)cc(N[C@H](C3=C(F)N(C4(C(F)(F)F)CC4)NN3)c3cccc4c(OC)nccc34)cc2c1NCC(C)(C)C.C#Cc1cnc2c(Cl)cc(N[C@H](C3=C(F)N(C4(C(F)F)CC4)NN3)c3cccc4c(OC)nccc34)cc2c1NCC(C)(C)C.Cc1nc(F)ccc1C(Nc1cc(Cl)c2ncc(C#N)c(NCC(C)(C)C)c2c1)C1=CN(C2(C(F)(F)F)CC2)NN1
• InChI: InChI=1S/C33H32ClF4N7O.C33H33ClF3N7O.C33H30ClFN8.C28H29ClF4N8/c1-6-18-16-40-26-23(25(18)41-17-31(2,3)4)14-19(15-24(26)34)42-27(21-8-7-9-22-20(21)10-13-39-30(22)46-5)28-29(35)45(44-43-28)32(11-12-32)33(36,37)38;1-6-18-16-39-26-23(25(18)40-17-32(2,3)4)14-19(15-24(26)34)41-27(21-8-7-9-22-20(21)10-13-38-30(22)45-5)28-29(35)44(43-42-28)33(11-12-33)31(36)37;1-3-4-10-28(21-8-6-5-7-9-21)40-31-22(17-36)18-37-32-26(31)15-23(16-27(32)34)39-33(25-13-14-30(35)38-20(25)2)29-19-43(42-41-29)24-11-12-24;1-15-18(5-6-22(30)37-15)25(21-13-41(40-39-21)27(7-8-27)28(31,32)33)38-17-9-19-23(36-14-26(2,3)4)16(11-34)12-35-24(19)20(29)10-17/h1,7-10,13-16,27,42-44H,11-12,17H2,2-5H3,(H,40,41);1,7-10,13-16,27,31,41-43H,11-12,17H2,2-5H3,(H,39,40);1,5-9,13-16,18-19,24,28,33,39,41-42H,4,10-12H2,2H3,(H,37,40);5-6,9-10,12-13,25,38-40H,7-8,14H2,1-4H3,(H,35,36)/t2*27-;28-,33?;/m001./s1
• InChIKey: JQVUZTUUWOHLPP-MBQSCNNTSA-N
• XLogP: 28.02
• TPSA: 374.60 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 32
• Rotatable Bonds: 34
• Heavy Atoms: 175
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2472.38
LogP ≤ 5	28.02
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-chloro-6-[[(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-[[(1R)-1-phenylpent-4-ynyl]amino]quinoline-3-carbonitrile;8-chloro-6-N-[(S)-[3-[1-(difluoromethyl)cyclopropyl]-4-fluoro-1,2-dihydrotriazol-5-yl]-(1-methoxyisoquinolin-5-yl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-4-(2,2-dimethylpropylamino)-6-[[(6-fluoro-2-methyl-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-[4-fluoro-3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(1-methoxyisoquinolin-5-yl)methyl]quinoline-4,6-diamine?

The IUPAC name of 8-chloro-6-[[(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-[[(1R)-1-phenylpent-4-ynyl]amino]quinoline-3-carbonitrile;8-chloro-6-N-[(S)-[3-[1-(difluoromethyl)cyclopropyl]-4-fluoro-1,2-dihydrotriazol-5-yl]-(1-methoxyisoquinolin-5-yl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-4-(2,2-dimethylpropylamino)-6-[[(6-fluoro-2-methyl-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-[4-fluoro-3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(1-methoxyisoquinolin-5-yl)methyl]quinoline-4,6-diamine (CID 158996946) is 8-chloro-6-[[(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-[[(1R)-1-phenylpent-4-ynyl]amino]quinoline-3-carbonitrile;8-chloro-6-N-[(S)-[3-[1-(difluoromethyl)cyclopropyl]-4-fluoro-1,2-dihydrotriazol-5-yl]-(1-methoxyisoquinolin-5-yl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-4-(2,2-dimethylpropylamino)-6-[[(6-fluoro-2-methyl-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-[4-fluoro-3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(1-methoxyisoquinolin-5-yl)methyl]quinoline-4,6-diamine.

What is the SMILES notation for 8-chloro-6-[[(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-[[(1R)-1-phenylpent-4-ynyl]amino]quinoline-3-carbonitrile;8-chloro-6-N-[(S)-[3-[1-(difluoromethyl)cyclopropyl]-4-fluoro-1,2-dihydrotriazol-5-yl]-(1-methoxyisoquinolin-5-yl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-4-(2,2-dimethylpropylamino)-6-[[(6-fluoro-2-methyl-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-[4-fluoro-3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(1-methoxyisoquinolin-5-yl)methyl]quinoline-4,6-diamine?

The canonical SMILES for 8-chloro-6-[[(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-[[(1R)-1-phenylpent-4-ynyl]amino]quinoline-3-carbonitrile;8-chloro-6-N-[(S)-[3-[1-(difluoromethyl)cyclopropyl]-4-fluoro-1,2-dihydrotriazol-5-yl]-(1-methoxyisoquinolin-5-yl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-4-(2,2-dimethylpropylamino)-6-[[(6-fluoro-2-methyl-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-[4-fluoro-3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(1-methoxyisoquinolin-5-yl)methyl]quinoline-4,6-diamine is C#CCC[C@@H](Nc1c(C#N)cnc2c(Cl)cc(NC(C3=CN(C4CC4)NN3)c3ccc(F)nc3C)cc12)c1ccccc1.C#Cc1cnc2c(Cl)cc(N[C@H](C3=C(F)N(C4(C(F)(F)F)CC4)NN3)c3cccc4c(OC)nccc34)cc2c1NCC(C)(C)C.C#Cc1cnc2c(Cl)cc(N[C@H](C3=C(F)N(C4(C(F)F)CC4)NN3)c3cccc4c(OC)nccc34)cc2c1NCC(C)(C)C.Cc1nc(F)ccc1C(Nc1cc(Cl)c2ncc(C#N)c(NCC(C)(C)C)c2c1)C1=CN(C2(C(F)(F)F)CC2)NN1.

What is the InChIKey of 8-chloro-6-[[(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-[[(1R)-1-phenylpent-4-ynyl]amino]quinoline-3-carbonitrile;8-chloro-6-N-[(S)-[3-[1-(difluoromethyl)cyclopropyl]-4-fluoro-1,2-dihydrotriazol-5-yl]-(1-methoxyisoquinolin-5-yl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-4-(2,2-dimethylpropylamino)-6-[[(6-fluoro-2-methyl-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-[4-fluoro-3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(1-methoxyisoquinolin-5-yl)methyl]quinoline-4,6-diamine?

The InChIKey is JQVUZTUUWOHLPP-MBQSCNNTSA-N. The full InChI is InChI=1S/C33H32ClF4N7O.C33H33ClF3N7O.C33H30ClFN8.C28H29ClF4N8/c1-6-18-16-40-26-23(25(18)41-17-31(2,3)4)14-19(15-24(26)34)42-27(21-8-7-9-22-20(21)10-13-39-30(22)46-5)28-29(35)45(44-43-28)32(11-12-32)33(36,37)38;1-6-18-16-39-26-23(25(18)40-17-32(2,3)4)14-19(15-24(26)34)41-27(21-8-7-9-22-20(21)10-13-38-30(22)45-5)28-29(35)44(43-42-28)33(11-12-33)31(36)37;1-3-4-10-28(21-8-6-5-7-9-21)40-31-22(17-36)18-37-32-26(31)15-23(16-27(32)34)39-33(25-13-14-30(35)38-20(25)2)29-19-43(42-41-29)24-11-12-24;1-15-18(5-6-22(30)37-15)25(21-13-41(40-39-21)27(7-8-27)28(31,32)33)38-17-9-19-23(36-14-26(2,3)4)16(11-34)12-35-24(19)20(29)10-17/h1,7-10,13-16,27,42-44H,11-12,17H2,2-5H3,(H,40,41);1,7-10,13-16,27,31,41-43H,11-12,17H2,2-5H3,(H,39,40);1,5-9,13-16,18-19,24,28,33,39,41-42H,4,10-12H2,2H3,(H,37,40);5-6,9-10,12-13,25,38-40H,7-8,14H2,1-4H3,(H,35,36)/t2*27-;28-,33?;/m001./s1.

What are the key properties of 8-chloro-6-[[(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-[[(1R)-1-phenylpent-4-ynyl]amino]quinoline-3-carbonitrile;8-chloro-6-N-[(S)-[3-[1-(difluoromethyl)cyclopropyl]-4-fluoro-1,2-dihydrotriazol-5-yl]-(1-methoxyisoquinolin-5-yl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-4-(2,2-dimethylpropylamino)-6-[[(6-fluoro-2-methyl-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-[4-fluoro-3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(1-methoxyisoquinolin-5-yl)methyl]quinoline-4,6-diamine?

8-chloro-6-[[(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-[[(1R)-1-phenylpent-4-ynyl]amino]quinoline-3-carbonitrile;8-chloro-6-N-[(S)-[3-[1-(difluoromethyl)cyclopropyl]-4-fluoro-1,2-dihydrotriazol-5-yl]-(1-methoxyisoquinolin-5-yl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-4-(2,2-dimethylpropylamino)-6-[[(6-fluoro-2-methyl-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-[4-fluoro-3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(1-methoxyisoquinolin-5-yl)methyl]quinoline-4,6-diamine has a molecular weight of 2472.38 g/mol, XLogP of 28.02, 34 rotatable bonds, 16 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for 8-chloro-6-[[(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-[[(1R)-1-phenylpent-4-ynyl]amino]quinoline-3-carbonitrile;8-chloro-6-N-[(S)-[3-[1-(difluoromethyl)cyclopropyl]-4-fluoro-1,2-dihydrotriazol-5-yl]-(1-methoxyisoquinolin-5-yl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-4-(2,2-dimethylpropylamino)-6-[[(6-fluoro-2-methyl-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-[4-fluoro-3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(1-methoxyisoquinolin-5-yl)methyl]quinoline-4,6-diamine is sourced from PubChem (CID 158996946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).