6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]amino]-8-chloro-4-(4-fluoro-3-methylanilino)quinoline-3-carbonitrile;6-N-[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]-8-chloro-4-N-(3-chloro-2-fluorophenyl)-3-ethynylquinoline-4,6-diamine;5-[(S)-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]-[3-(1,3-difluoropropan-2-yl)-1,2-dihydrotriazol-5-yl]methyl]-2-methylisoquinolin-1-one;5-[(S)-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]-[3-[(2S)-1-fluoropropan-2-yl]-1,2-dihydrotriazol-5-yl]methyl]-2-methylisoquinolin-1-one

C132H141Cl5F5N31O2 — CID 159785265

About 6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]amino]-8-chloro-4-(4-fluoro-3-methylanilino)quinoline-3-carbonitrile;6-N-[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]-8-chloro-4-N-(3-chloro-2-fluorophenyl)-3-ethynylquinoline-4,6-diamine;5-[(S)-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]-[3-(1,3-difluoropropan-2-yl)-1,2-dihydrotriazol-5-yl]methyl]-2-methylisoquinolin-1-one;5-[(S)-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-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]-pyridin-3-ylmethyl]amino]-8-chloro-4-(4-fluoro-3-methylanilino)quinoline-3-carbonitrile;6-N-[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]-8-chloro-4-N-(3-chloro-2-fluorophenyl)-3-ethynylquinoline-4,6-diamine;5-[(S)-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]-[3-(1,3-difluoropropan-2-yl)-1,2-dihydrotriazol-5-yl]methyl]-2-methylisoquinolin-1-one;5-[(S)-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]-[3-[(2S)-1-fluoropropan-2-yl]-1,2-dihydrotriazol-5-yl]methyl]-2-methylisoquinolin-1-one (PubChem CID 159785265) has the molecular formula C132H141Cl5F5N31O2 and a molecular weight of 2466.05 g/mol. Its IUPAC name is 6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]amino]-8-chloro-4-(4-fluoro-3-methylanilino)quinoline-3-carbonitrile;6-N-[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]-8-chloro-4-N-(3-chloro-2-fluorophenyl)-3-ethynylquinoline-4,6-diamine;5-[(S)-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]-[3-(1,3-difluoropropan-2-yl)-1,2-dihydrotriazol-5-yl]methyl]-2-methylisoquinolin-1-one;5-[(S)-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-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]-pyridin-3-ylmethyl]amino]-8-chloro-4-(4-fluoro-3-methylanilino)quinoline-3-carbonitrile;6-N-[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]-8-chloro-4-N-(3-chloro-2-fluorophenyl)-3-ethynylquinoline-4,6-diamine;5-[(S)-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]-[3-(1,3-difluoropropan-2-yl)-1,2-dihydrotriazol-5-yl]methyl]-2-methylisoquinolin-1-one;5-[(S)-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]-[3-[(2S)-1-fluoropropan-2-yl]-1,2-dihydrotriazol-5-yl]methyl]-2-methylisoquinolin-1-one
• PubChem CID: 159785265
• Molecular Formula: C132H141Cl5F5N31O2
• Molecular Weight: 2466.05 g/mol
• Exact Mass: 2462.02
• IUPAC Name: 6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]amino]-8-chloro-4-(4-fluoro-3-methylanilino)quinoline-3-carbonitrile;6-N-[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]-8-chloro-4-N-(3-chloro-2-fluorophenyl)-3-ethynylquinoline-4,6-diamine;5-[(S)-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]-[3-(1,3-difluoropropan-2-yl)-1,2-dihydrotriazol-5-yl]methyl]-2-methylisoquinolin-1-one;5-[(S)-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-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(C(CF)CF)NN3)c3cccc4c(=O)n(C)ccc34)cc2c1NCC(C)(C)C.C#Cc1cnc2c(Cl)cc(N[C@H](C3=CN(C4CCN(C(C)(C)C)CC4)NN3)c3cccnc3)cc2c1Nc1cccc(Cl)c1F.C#Cc1cnc2c(Cl)cc(N[C@H](C3=CN([C@@H](C)CF)NN3)c3cccc4c(=O)n(C)ccc34)cc2c1NCC(C)(C)C.Cc1cc(Nc2c(C#N)cnc3c(Cl)cc(N[C@H](C4=CN(C5CCN(C(C)(C)C)CC5)NN4)c4cccnc4)cc23)ccc1F
• InChI: InChI=1S/C34H35Cl2FN8.C34H37ClFN9.C32H34ClF2N7O.C32H35ClFN7O/c1-5-21-19-39-33-25(31(21)41-28-10-6-9-26(35)30(28)37)16-23(17-27(33)36)40-32(22-8-7-13-38-18-22)29-20-45(43-42-29)24-11-14-44(15-12-24)34(2,3)4;1-21-14-24(7-8-29(21)36)40-31-23(17-37)19-39-33-27(31)15-25(16-28(33)35)41-32(22-6-5-11-38-18-22)30-20-45(43-42-30)26-9-12-44(13-10-26)34(2,3)4;1-6-19-16-36-29-25(28(19)37-18-32(2,3)4)12-20(13-26(29)33)38-30(27-17-42(40-39-27)21(14-34)15-35)23-8-7-9-24-22(23)10-11-41(5)31(24)43;1-7-20-16-35-29-25(28(20)36-18-32(3,4)5)13-21(14-26(29)33)37-30(27-17-41(39-38-27)19(2)15-34)23-9-8-10-24-22(23)11-12-40(6)31(24)42/h1,6-10,13,16-20,24,32,40,42-43H,11-12,14-15H2,2-4H3,(H,39,41);5-8,11,14-16,18-20,26,32,41-43H,9-10,12-13H2,1-4H3,(H,39,40);1,7-13,16-17,21,30,38-40H,14-15,18H2,2-5H3,(H,36,37);1,8-14,16-17,19,30,37-39H,15,18H2,2-6H3,(H,35,36)/t2*32-;30-;19-,30-/m0000/s1
• InChIKey: NHWFJBOMOOZBOV-MUMGECJASA-N
• XLogP: 25.97
• TPSA: 357.05 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 33
• Rotatable Bonds: 31
• Heavy Atoms: 175
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2466.05
LogP ≤ 5	25.97
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

• Structural Alerts: {'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]-pyridin-3-ylmethyl]amino]-8-chloro-4-(4-fluoro-3-methylanilino)quinoline-3-carbonitrile;6-N-[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]-8-chloro-4-N-(3-chloro-2-fluorophenyl)-3-ethynylquinoline-4,6-diamine;5-[(S)-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]-[3-(1,3-difluoropropan-2-yl)-1,2-dihydrotriazol-5-yl]methyl]-2-methylisoquinolin-1-one;5-[(S)-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-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]-pyridin-3-ylmethyl]amino]-8-chloro-4-(4-fluoro-3-methylanilino)quinoline-3-carbonitrile;6-N-[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]-8-chloro-4-N-(3-chloro-2-fluorophenyl)-3-ethynylquinoline-4,6-diamine;5-[(S)-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]-[3-(1,3-difluoropropan-2-yl)-1,2-dihydrotriazol-5-yl]methyl]-2-methylisoquinolin-1-one;5-[(S)-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]-[3-[(2S)-1-fluoropropan-2-yl]-1,2-dihydrotriazol-5-yl]methyl]-2-methylisoquinolin-1-one (CID 159785265) is 6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]amino]-8-chloro-4-(4-fluoro-3-methylanilino)quinoline-3-carbonitrile;6-N-[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]-8-chloro-4-N-(3-chloro-2-fluorophenyl)-3-ethynylquinoline-4,6-diamine;5-[(S)-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]-[3-(1,3-difluoropropan-2-yl)-1,2-dihydrotriazol-5-yl]methyl]-2-methylisoquinolin-1-one;5-[(S)-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-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]-pyridin-3-ylmethyl]amino]-8-chloro-4-(4-fluoro-3-methylanilino)quinoline-3-carbonitrile;6-N-[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]-8-chloro-4-N-(3-chloro-2-fluorophenyl)-3-ethynylquinoline-4,6-diamine;5-[(S)-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]-[3-(1,3-difluoropropan-2-yl)-1,2-dihydrotriazol-5-yl]methyl]-2-methylisoquinolin-1-one;5-[(S)-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-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]-pyridin-3-ylmethyl]amino]-8-chloro-4-(4-fluoro-3-methylanilino)quinoline-3-carbonitrile;6-N-[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]-8-chloro-4-N-(3-chloro-2-fluorophenyl)-3-ethynylquinoline-4,6-diamine;5-[(S)-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]-[3-(1,3-difluoropropan-2-yl)-1,2-dihydrotriazol-5-yl]methyl]-2-methylisoquinolin-1-one;5-[(S)-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-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(C(CF)CF)NN3)c3cccc4c(=O)n(C)ccc34)cc2c1NCC(C)(C)C.C#Cc1cnc2c(Cl)cc(N[C@H](C3=CN(C4CCN(C(C)(C)C)CC4)NN3)c3cccnc3)cc2c1Nc1cccc(Cl)c1F.C#Cc1cnc2c(Cl)cc(N[C@H](C3=CN([C@@H](C)CF)NN3)c3cccc4c(=O)n(C)ccc34)cc2c1NCC(C)(C)C.Cc1cc(Nc2c(C#N)cnc3c(Cl)cc(N[C@H](C4=CN(C5CCN(C(C)(C)C)CC5)NN4)c4cccnc4)cc23)ccc1F.

What is the InChIKey of 6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]amino]-8-chloro-4-(4-fluoro-3-methylanilino)quinoline-3-carbonitrile;6-N-[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]-8-chloro-4-N-(3-chloro-2-fluorophenyl)-3-ethynylquinoline-4,6-diamine;5-[(S)-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]-[3-(1,3-difluoropropan-2-yl)-1,2-dihydrotriazol-5-yl]methyl]-2-methylisoquinolin-1-one;5-[(S)-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]-[3-[(2S)-1-fluoropropan-2-yl]-1,2-dihydrotriazol-5-yl]methyl]-2-methylisoquinolin-1-one?

The InChIKey is NHWFJBOMOOZBOV-MUMGECJASA-N. The full InChI is InChI=1S/C34H35Cl2FN8.C34H37ClFN9.C32H34ClF2N7O.C32H35ClFN7O/c1-5-21-19-39-33-25(31(21)41-28-10-6-9-26(35)30(28)37)16-23(17-27(33)36)40-32(22-8-7-13-38-18-22)29-20-45(43-42-29)24-11-14-44(15-12-24)34(2,3)4;1-21-14-24(7-8-29(21)36)40-31-23(17-37)19-39-33-27(31)15-25(16-28(33)35)41-32(22-6-5-11-38-18-22)30-20-45(43-42-30)26-9-12-44(13-10-26)34(2,3)4;1-6-19-16-36-29-25(28(19)37-18-32(2,3)4)12-20(13-26(29)33)38-30(27-17-42(40-39-27)21(14-34)15-35)23-8-7-9-24-22(23)10-11-41(5)31(24)43;1-7-20-16-35-29-25(28(20)36-18-32(3,4)5)13-21(14-26(29)33)37-30(27-17-41(39-38-27)19(2)15-34)23-9-8-10-24-22(23)11-12-40(6)31(24)42/h1,6-10,13,16-20,24,32,40,42-43H,11-12,14-15H2,2-4H3,(H,39,41);5-8,11,14-16,18-20,26,32,41-43H,9-10,12-13H2,1-4H3,(H,39,40);1,7-13,16-17,21,30,38-40H,14-15,18H2,2-5H3,(H,36,37);1,8-14,16-17,19,30,37-39H,15,18H2,2-6H3,(H,35,36)/t2*32-;30-;19-,30-/m0000/s1.

What are the key properties of 6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]amino]-8-chloro-4-(4-fluoro-3-methylanilino)quinoline-3-carbonitrile;6-N-[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]-8-chloro-4-N-(3-chloro-2-fluorophenyl)-3-ethynylquinoline-4,6-diamine;5-[(S)-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]-[3-(1,3-difluoropropan-2-yl)-1,2-dihydrotriazol-5-yl]methyl]-2-methylisoquinolin-1-one;5-[(S)-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-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]-pyridin-3-ylmethyl]amino]-8-chloro-4-(4-fluoro-3-methylanilino)quinoline-3-carbonitrile;6-N-[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]-8-chloro-4-N-(3-chloro-2-fluorophenyl)-3-ethynylquinoline-4,6-diamine;5-[(S)-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]-[3-(1,3-difluoropropan-2-yl)-1,2-dihydrotriazol-5-yl]methyl]-2-methylisoquinolin-1-one;5-[(S)-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]-[3-[(2S)-1-fluoropropan-2-yl]-1,2-dihydrotriazol-5-yl]methyl]-2-methylisoquinolin-1-one has a molecular weight of 2466.05 g/mol, XLogP of 25.97, 31 rotatable bonds, 16 hydrogen bond donors, and 33 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]-pyridin-3-ylmethyl]amino]-8-chloro-4-(4-fluoro-3-methylanilino)quinoline-3-carbonitrile;6-N-[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]-8-chloro-4-N-(3-chloro-2-fluorophenyl)-3-ethynylquinoline-4,6-diamine;5-[(S)-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]-[3-(1,3-difluoropropan-2-yl)-1,2-dihydrotriazol-5-yl]methyl]-2-methylisoquinolin-1-one;5-[(S)-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]-[3-[(2S)-1-fluoropropan-2-yl]-1,2-dihydrotriazol-5-yl]methyl]-2-methylisoquinolin-1-one is sourced from PubChem (CID 159785265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).