6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(2-methyl-3-pyridinyl)methyl]amino]-8-chloro-4-(3-chloro-2-fluoro-4-methylanilino)quinoline-3-carbonitrile;8-chloro-4-(3-chloro-2-fluoro-4-methylanilino)-6-[[(R)-2,3-dihydro-1H-triazol-4-yl-(4-methyl-1,3-thiazol-5-yl)methyl]amino]quinoline-3-carbonitrile;8-chloro-6-N-[(R)-deuterio-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-4-N-(1,1-dideuterio-2,2-dimethylpropyl)-3-ethynylquinoline-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]-2H-isoquinolin-1-one

C120H117Cl6F10N31OS — CID 160740048

About 6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(2-methyl-3-pyridinyl)methyl]amino]-8-chloro-4-(3-chloro-2-fluoro-4-methylanilino)quinoline-3-carbonitrile;8-chloro-4-(3-chloro-2-fluoro-4-methylanilino)-6-[[(R)-2,3-dihydro-1H-triazol-4-yl-(4-methyl-1,3-thiazol-5-yl)methyl]amino]quinoline-3-carbonitrile;8-chloro-6-N-[(R)-deuterio-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-4-N-(1,1-dideuterio-2,2-dimethylpropyl)-3-ethynylquinoline-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]-2H-isoquinolin-1-one

6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(2-methyl-3-pyridinyl)methyl]amino]-8-chloro-4-(3-chloro-2-fluoro-4-methylanilino)quinoline-3-carbonitrile;8-chloro-4-(3-chloro-2-fluoro-4-methylanilino)-6-[[(R)-2,3-dihydro-1H-triazol-4-yl-(4-methyl-1,3-thiazol-5-yl)methyl]amino]quinoline-3-carbonitrile;8-chloro-6-N-[(R)-deuterio-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-4-N-(1,1-dideuterio-2,2-dimethylpropyl)-3-ethynylquinoline-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]-2H-isoquinolin-1-one (PubChem CID 160740048) has the molecular formula C120H117Cl6F10N31OS and a molecular weight of 2447.26 g/mol. Its IUPAC name is 6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(2-methyl-3-pyridinyl)methyl]amino]-8-chloro-4-(3-chloro-2-fluoro-4-methylanilino)quinoline-3-carbonitrile;8-chloro-4-(3-chloro-2-fluoro-4-methylanilino)-6-[[(R)-2,3-dihydro-1H-triazol-4-yl-(4-methyl-1,3-thiazol-5-yl)methyl]amino]quinoline-3-carbonitrile;8-chloro-6-N-[(R)-deuterio-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-4-N-(1,1-dideuterio-2,2-dimethylpropyl)-3-ethynylquinoline-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]-2H-isoquinolin-1-one.

Molecular Properties

• Compound Name: 6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(2-methyl-3-pyridinyl)methyl]amino]-8-chloro-4-(3-chloro-2-fluoro-4-methylanilino)quinoline-3-carbonitrile;8-chloro-4-(3-chloro-2-fluoro-4-methylanilino)-6-[[(R)-2,3-dihydro-1H-triazol-4-yl-(4-methyl-1,3-thiazol-5-yl)methyl]amino]quinoline-3-carbonitrile;8-chloro-6-N-[(R)-deuterio-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-4-N-(1,1-dideuterio-2,2-dimethylpropyl)-3-ethynylquinoline-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]-2H-isoquinolin-1-one
• PubChem CID: 160740048
• Molecular Formula: C120H117Cl6F10N31OS
• Molecular Weight: 2447.26 g/mol
• Exact Mass: 2442.79
• IUPAC Name: 6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(2-methyl-3-pyridinyl)methyl]amino]-8-chloro-4-(3-chloro-2-fluoro-4-methylanilino)quinoline-3-carbonitrile;8-chloro-4-(3-chloro-2-fluoro-4-methylanilino)-6-[[(R)-2,3-dihydro-1H-triazol-4-yl-(4-methyl-1,3-thiazol-5-yl)methyl]amino]quinoline-3-carbonitrile;8-chloro-6-N-[(R)-deuterio-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-4-N-(1,1-dideuterio-2,2-dimethylpropyl)-3-ethynylquinoline-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]-2H-isoquinolin-1-one
• SMILES: C#Cc1cnc2c(Cl)cc(N[C@H](C3=CN(C4(C(F)F)CC4)NN3)c3cccc4c(=O)[nH]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)c4cccnc4C)cc23)c(F)c1Cl.Cc1ccc(Nc2c(C#N)cnc3c(Cl)cc(N[C@H](C4=CNNN4)c4scnc4C)cc23)c(F)c1Cl.[2H]C([2H])(Nc1c(C#C)cnc2c(Cl)cc(N[C@@]([2H])(C3=CN(C4(C(F)F)CC4)NN3)c3ccc(F)nc3C)cc12)C(C)(C)C
• InChI: InChI=1S/C35H38Cl2FN9.C32H29ClF5N7O.C29H31ClF3N7.C24H19Cl2FN8S/c1-20-8-9-28(31(38)30(20)37)43-32-22(17-39)18-41-33-26(32)15-23(16-27(33)36)42-34(25-7-6-12-40-21(25)2)29-19-47(45-44-29)24-10-13-46(14-11-24)35(3,4)5;1-4-17-14-40-26-22(25(17)41-16-30(2,3)32(36,37)38)12-18(13-23(26)33)42-27(20-6-5-7-21-19(20)8-11-39-28(21)46)24-15-45(44-43-24)31(9-10-31)29(34)35;1-6-17-13-34-25-20(24(17)35-15-28(3,4)5)11-18(12-21(25)30)37-26(19-7-8-23(31)36-16(19)2)22-14-40(39-38-22)29(9-10-29)27(32)33;1-11-3-4-17(20(27)19(11)26)33-21-13(7-28)8-29-22-15(21)5-14(6-16(22)25)32-23(18-9-31-35-34-18)24-12(2)30-10-36-24/h6-9,12,15-16,18-19,24,34,42,44-45H,10-11,13-14H2,1-5H3,(H,41,43);1,5-8,11-15,27,29,42-44H,9-10,16H2,2-3H3,(H,39,46)(H,40,41);1,7-8,11-14,26-27,37-39H,9-10,15H2,2-5H3,(H,34,35);3-6,8-10,23,31-32,34-35H,1-2H3,(H,29,33)/t34-;27-;26-;23-/m0011/s1/i;;15D2,26D
• InChIKey: RVLMVNWFUXOIKG-NBWZTXTISA-N
• XLogP: 26.98
• TPSA: 388.14 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 32
• Rotatable Bonds: 30
• Heavy Atoms: 169
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2447.26
LogP ≤ 5	26.98
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	32

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]-(2-methyl-3-pyridinyl)methyl]amino]-8-chloro-4-(3-chloro-2-fluoro-4-methylanilino)quinoline-3-carbonitrile;8-chloro-4-(3-chloro-2-fluoro-4-methylanilino)-6-[[(R)-2,3-dihydro-1H-triazol-4-yl-(4-methyl-1,3-thiazol-5-yl)methyl]amino]quinoline-3-carbonitrile;8-chloro-6-N-[(R)-deuterio-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-4-N-(1,1-dideuterio-2,2-dimethylpropyl)-3-ethynylquinoline-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]-2H-isoquinolin-1-one?

The IUPAC name of 6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(2-methyl-3-pyridinyl)methyl]amino]-8-chloro-4-(3-chloro-2-fluoro-4-methylanilino)quinoline-3-carbonitrile;8-chloro-4-(3-chloro-2-fluoro-4-methylanilino)-6-[[(R)-2,3-dihydro-1H-triazol-4-yl-(4-methyl-1,3-thiazol-5-yl)methyl]amino]quinoline-3-carbonitrile;8-chloro-6-N-[(R)-deuterio-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-4-N-(1,1-dideuterio-2,2-dimethylpropyl)-3-ethynylquinoline-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]-2H-isoquinolin-1-one (CID 160740048) is 6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(2-methyl-3-pyridinyl)methyl]amino]-8-chloro-4-(3-chloro-2-fluoro-4-methylanilino)quinoline-3-carbonitrile;8-chloro-4-(3-chloro-2-fluoro-4-methylanilino)-6-[[(R)-2,3-dihydro-1H-triazol-4-yl-(4-methyl-1,3-thiazol-5-yl)methyl]amino]quinoline-3-carbonitrile;8-chloro-6-N-[(R)-deuterio-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-4-N-(1,1-dideuterio-2,2-dimethylpropyl)-3-ethynylquinoline-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]-2H-isoquinolin-1-one.

What is the SMILES notation for 6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(2-methyl-3-pyridinyl)methyl]amino]-8-chloro-4-(3-chloro-2-fluoro-4-methylanilino)quinoline-3-carbonitrile;8-chloro-4-(3-chloro-2-fluoro-4-methylanilino)-6-[[(R)-2,3-dihydro-1H-triazol-4-yl-(4-methyl-1,3-thiazol-5-yl)methyl]amino]quinoline-3-carbonitrile;8-chloro-6-N-[(R)-deuterio-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-4-N-(1,1-dideuterio-2,2-dimethylpropyl)-3-ethynylquinoline-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]-2H-isoquinolin-1-one?

The canonical SMILES for 6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(2-methyl-3-pyridinyl)methyl]amino]-8-chloro-4-(3-chloro-2-fluoro-4-methylanilino)quinoline-3-carbonitrile;8-chloro-4-(3-chloro-2-fluoro-4-methylanilino)-6-[[(R)-2,3-dihydro-1H-triazol-4-yl-(4-methyl-1,3-thiazol-5-yl)methyl]amino]quinoline-3-carbonitrile;8-chloro-6-N-[(R)-deuterio-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-4-N-(1,1-dideuterio-2,2-dimethylpropyl)-3-ethynylquinoline-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]-2H-isoquinolin-1-one is C#Cc1cnc2c(Cl)cc(N[C@H](C3=CN(C4(C(F)F)CC4)NN3)c3cccc4c(=O)[nH]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)c4cccnc4C)cc23)c(F)c1Cl.Cc1ccc(Nc2c(C#N)cnc3c(Cl)cc(N[C@H](C4=CNNN4)c4scnc4C)cc23)c(F)c1Cl.[2H]C([2H])(Nc1c(C#C)cnc2c(Cl)cc(N[C@@]([2H])(C3=CN(C4(C(F)F)CC4)NN3)c3ccc(F)nc3C)cc12)C(C)(C)C.

What is the InChIKey of 6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(2-methyl-3-pyridinyl)methyl]amino]-8-chloro-4-(3-chloro-2-fluoro-4-methylanilino)quinoline-3-carbonitrile;8-chloro-4-(3-chloro-2-fluoro-4-methylanilino)-6-[[(R)-2,3-dihydro-1H-triazol-4-yl-(4-methyl-1,3-thiazol-5-yl)methyl]amino]quinoline-3-carbonitrile;8-chloro-6-N-[(R)-deuterio-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-4-N-(1,1-dideuterio-2,2-dimethylpropyl)-3-ethynylquinoline-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]-2H-isoquinolin-1-one?

The InChIKey is RVLMVNWFUXOIKG-NBWZTXTISA-N. The full InChI is InChI=1S/C35H38Cl2FN9.C32H29ClF5N7O.C29H31ClF3N7.C24H19Cl2FN8S/c1-20-8-9-28(31(38)30(20)37)43-32-22(17-39)18-41-33-26(32)15-23(16-27(33)36)42-34(25-7-6-12-40-21(25)2)29-19-47(45-44-29)24-10-13-46(14-11-24)35(3,4)5;1-4-17-14-40-26-22(25(17)41-16-30(2,3)32(36,37)38)12-18(13-23(26)33)42-27(20-6-5-7-21-19(20)8-11-39-28(21)46)24-15-45(44-43-24)31(9-10-31)29(34)35;1-6-17-13-34-25-20(24(17)35-15-28(3,4)5)11-18(12-21(25)30)37-26(19-7-8-23(31)36-16(19)2)22-14-40(39-38-22)29(9-10-29)27(32)33;1-11-3-4-17(20(27)19(11)26)33-21-13(7-28)8-29-22-15(21)5-14(6-16(22)25)32-23(18-9-31-35-34-18)24-12(2)30-10-36-24/h6-9,12,15-16,18-19,24,34,42,44-45H,10-11,13-14H2,1-5H3,(H,41,43);1,5-8,11-15,27,29,42-44H,9-10,16H2,2-3H3,(H,39,46)(H,40,41);1,7-8,11-14,26-27,37-39H,9-10,15H2,2-5H3,(H,34,35);3-6,8-10,23,31-32,34-35H,1-2H3,(H,29,33)/t34-;27-;26-;23-/m0011/s1/i;;15D2,26D;.

What are the key properties of 6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(2-methyl-3-pyridinyl)methyl]amino]-8-chloro-4-(3-chloro-2-fluoro-4-methylanilino)quinoline-3-carbonitrile;8-chloro-4-(3-chloro-2-fluoro-4-methylanilino)-6-[[(R)-2,3-dihydro-1H-triazol-4-yl-(4-methyl-1,3-thiazol-5-yl)methyl]amino]quinoline-3-carbonitrile;8-chloro-6-N-[(R)-deuterio-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-4-N-(1,1-dideuterio-2,2-dimethylpropyl)-3-ethynylquinoline-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]-2H-isoquinolin-1-one?

6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(2-methyl-3-pyridinyl)methyl]amino]-8-chloro-4-(3-chloro-2-fluoro-4-methylanilino)quinoline-3-carbonitrile;8-chloro-4-(3-chloro-2-fluoro-4-methylanilino)-6-[[(R)-2,3-dihydro-1H-triazol-4-yl-(4-methyl-1,3-thiazol-5-yl)methyl]amino]quinoline-3-carbonitrile;8-chloro-6-N-[(R)-deuterio-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-4-N-(1,1-dideuterio-2,2-dimethylpropyl)-3-ethynylquinoline-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]-2H-isoquinolin-1-one has a molecular weight of 2447.26 g/mol, XLogP of 26.98, 30 rotatable bonds, 18 hydrogen bond donors, and 32 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]-(2-methyl-3-pyridinyl)methyl]amino]-8-chloro-4-(3-chloro-2-fluoro-4-methylanilino)quinoline-3-carbonitrile;8-chloro-4-(3-chloro-2-fluoro-4-methylanilino)-6-[[(R)-2,3-dihydro-1H-triazol-4-yl-(4-methyl-1,3-thiazol-5-yl)methyl]amino]quinoline-3-carbonitrile;8-chloro-6-N-[(R)-deuterio-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-4-N-(1,1-dideuterio-2,2-dimethylpropyl)-3-ethynylquinoline-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]-2H-isoquinolin-1-one is sourced from PubChem (CID 160740048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).