6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]amino]-8-chloro-4-(3-chloro-2-fluoro-4-methylanilino)quinoline-3-carbonitrile;6-N-[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]-8-chloro-3-ethynyl-4-N-[(1R)-1-phenylethyl]quinoline-4,6-diamine;8-chloro-6-N-[(S)-[3-(1-cyclopropyl-2,2-difluoroethyl)-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-6-N-[(S)-[3-(1-cyclopropyl-2,2,2-trifluoroethyl)-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine

C130H142Cl5F8N31 — CID 159313896

About 6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]amino]-8-chloro-4-(3-chloro-2-fluoro-4-methylanilino)quinoline-3-carbonitrile;6-N-[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]-8-chloro-3-ethynyl-4-N-[(1R)-1-phenylethyl]quinoline-4,6-diamine;8-chloro-6-N-[(S)-[3-(1-cyclopropyl-2,2-difluoroethyl)-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-6-N-[(S)-[3-(1-cyclopropyl-2,2,2-trifluoroethyl)-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine

6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]amino]-8-chloro-4-(3-chloro-2-fluoro-4-methylanilino)quinoline-3-carbonitrile;6-N-[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]-8-chloro-3-ethynyl-4-N-[(1R)-1-phenylethyl]quinoline-4,6-diamine;8-chloro-6-N-[(S)-[3-(1-cyclopropyl-2,2-difluoroethyl)-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-6-N-[(S)-[3-(1-cyclopropyl-2,2,2-trifluoroethyl)-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine (PubChem CID 159313896) has the molecular formula C130H142Cl5F8N31 and a molecular weight of 2468.03 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-(3-chloro-2-fluoro-4-methylanilino)quinoline-3-carbonitrile;6-N-[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]-8-chloro-3-ethynyl-4-N-[(1R)-1-phenylethyl]quinoline-4,6-diamine;8-chloro-6-N-[(S)-[3-(1-cyclopropyl-2,2-difluoroethyl)-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-6-N-[(S)-[3-(1-cyclopropyl-2,2,2-trifluoroethyl)-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine.

Molecular Properties

• Compound Name: 6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]amino]-8-chloro-4-(3-chloro-2-fluoro-4-methylanilino)quinoline-3-carbonitrile;6-N-[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]-8-chloro-3-ethynyl-4-N-[(1R)-1-phenylethyl]quinoline-4,6-diamine;8-chloro-6-N-[(S)-[3-(1-cyclopropyl-2,2-difluoroethyl)-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-6-N-[(S)-[3-(1-cyclopropyl-2,2,2-trifluoroethyl)-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine
• PubChem CID: 159313896
• Molecular Formula: C130H142Cl5F8N31
• Molecular Weight: 2468.03 g/mol
• Exact Mass: 2464.04
• IUPAC Name: 6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]amino]-8-chloro-4-(3-chloro-2-fluoro-4-methylanilino)quinoline-3-carbonitrile;6-N-[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]-8-chloro-3-ethynyl-4-N-[(1R)-1-phenylethyl]quinoline-4,6-diamine;8-chloro-6-N-[(S)-[3-(1-cyclopropyl-2,2-difluoroethyl)-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-6-N-[(S)-[3-(1-cyclopropyl-2,2,2-trifluoroethyl)-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine
• SMILES: C#Cc1cnc2c(Cl)cc(N[C@H](C3=CN(C(C(F)F)C4CC4)NN3)c3ccc(F)nc3C)cc2c1NCC(C)(C)C.C#Cc1cnc2c(Cl)cc(N[C@H](C3=CN(C(C4CC4)C(F)(F)F)NN3)c3ccc(F)nc3C)cc2c1NCC(C)(C)C.C#Cc1cnc2c(Cl)cc(N[C@H](C3=CN(C4CCN(C(C)(C)C)CC4)NN3)c3cccnc3)cc2c1N[C@H](C)c1ccccc1.Cc1ccc(Nc2c(C#N)cnc3c(Cl)cc(N[C@H](C4=CN(C5CCN(C(C)(C)C)CC5)NN4)c4cccnc4)cc23)c(F)c1Cl
• InChI: InChI=1S/C36H41ClN8.C34H36Cl2FN9.C30H32ClF4N7.C30H33ClF3N7/c1-6-25-22-39-35-30(33(25)40-24(2)26-11-8-7-9-12-26)19-28(20-31(35)37)41-34(27-13-10-16-38-21-27)32-23-45(43-42-32)29-14-17-44(18-15-29)36(3,4)5;1-20-7-8-27(30(37)29(20)36)42-31-22(16-38)18-40-33-25(31)14-23(15-26(33)35)41-32(21-6-5-11-39-17-21)28-19-46(44-43-28)24-9-12-45(13-10-24)34(2,3)4;1-6-17-13-36-26-21(25(17)37-15-29(3,4)5)11-19(12-22(26)31)39-27(20-9-10-24(32)38-16(20)2)23-14-42(41-40-23)28(18-7-8-18)30(33,34)35;1-6-17-13-35-26-21(25(17)36-15-30(3,4)5)11-19(12-22(26)31)38-27(20-9-10-24(32)37-16(20)2)23-14-41(40-39-23)28(29(33)34)18-7-8-18/h1,7-13,16,19-24,29,34,41-43H,14-15,17-18H2,2-5H3,(H,39,40);5-8,11,14-15,17-19,24,32,41,43-44H,9-10,12-13H2,1-4H3,(H,40,42);1,9-14,18,27-28,39-41H,7-8,15H2,2-5H3,(H,36,37);1,9-14,18,27-29,38-40H,7-8,15H2,2-5H3,(H,35,36)/t24-,34+;32-;2*27-,28?/m1000/s1
• InChIKey: LCWURVMXZLDOFN-RKTBEBOHSA-N
• XLogP: 27.97
• TPSA: 338.83 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 31
• Rotatable Bonds: 32
• Heavy Atoms: 174
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2468.03
LogP ≤ 5	27.97
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-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]amino]-8-chloro-4-(3-chloro-2-fluoro-4-methylanilino)quinoline-3-carbonitrile;6-N-[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]-8-chloro-3-ethynyl-4-N-[(1R)-1-phenylethyl]quinoline-4,6-diamine;8-chloro-6-N-[(S)-[3-(1-cyclopropyl-2,2-difluoroethyl)-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-6-N-[(S)-[3-(1-cyclopropyl-2,2,2-trifluoroethyl)-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine?

The IUPAC name of 6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]amino]-8-chloro-4-(3-chloro-2-fluoro-4-methylanilino)quinoline-3-carbonitrile;6-N-[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]-8-chloro-3-ethynyl-4-N-[(1R)-1-phenylethyl]quinoline-4,6-diamine;8-chloro-6-N-[(S)-[3-(1-cyclopropyl-2,2-difluoroethyl)-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-6-N-[(S)-[3-(1-cyclopropyl-2,2,2-trifluoroethyl)-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine (CID 159313896) is 6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]amino]-8-chloro-4-(3-chloro-2-fluoro-4-methylanilino)quinoline-3-carbonitrile;6-N-[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]-8-chloro-3-ethynyl-4-N-[(1R)-1-phenylethyl]quinoline-4,6-diamine;8-chloro-6-N-[(S)-[3-(1-cyclopropyl-2,2-difluoroethyl)-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-6-N-[(S)-[3-(1-cyclopropyl-2,2,2-trifluoroethyl)-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine.

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-(3-chloro-2-fluoro-4-methylanilino)quinoline-3-carbonitrile;6-N-[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]-8-chloro-3-ethynyl-4-N-[(1R)-1-phenylethyl]quinoline-4,6-diamine;8-chloro-6-N-[(S)-[3-(1-cyclopropyl-2,2-difluoroethyl)-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-6-N-[(S)-[3-(1-cyclopropyl-2,2,2-trifluoroethyl)-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine?

The canonical SMILES for 6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]amino]-8-chloro-4-(3-chloro-2-fluoro-4-methylanilino)quinoline-3-carbonitrile;6-N-[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]-8-chloro-3-ethynyl-4-N-[(1R)-1-phenylethyl]quinoline-4,6-diamine;8-chloro-6-N-[(S)-[3-(1-cyclopropyl-2,2-difluoroethyl)-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-6-N-[(S)-[3-(1-cyclopropyl-2,2,2-trifluoroethyl)-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine is C#Cc1cnc2c(Cl)cc(N[C@H](C3=CN(C(C(F)F)C4CC4)NN3)c3ccc(F)nc3C)cc2c1NCC(C)(C)C.C#Cc1cnc2c(Cl)cc(N[C@H](C3=CN(C(C4CC4)C(F)(F)F)NN3)c3ccc(F)nc3C)cc2c1NCC(C)(C)C.C#Cc1cnc2c(Cl)cc(N[C@H](C3=CN(C4CCN(C(C)(C)C)CC4)NN3)c3cccnc3)cc2c1N[C@H](C)c1ccccc1.Cc1ccc(Nc2c(C#N)cnc3c(Cl)cc(N[C@H](C4=CN(C5CCN(C(C)(C)C)CC5)NN4)c4cccnc4)cc23)c(F)c1Cl.

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-(3-chloro-2-fluoro-4-methylanilino)quinoline-3-carbonitrile;6-N-[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]-8-chloro-3-ethynyl-4-N-[(1R)-1-phenylethyl]quinoline-4,6-diamine;8-chloro-6-N-[(S)-[3-(1-cyclopropyl-2,2-difluoroethyl)-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-6-N-[(S)-[3-(1-cyclopropyl-2,2,2-trifluoroethyl)-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine?

The InChIKey is LCWURVMXZLDOFN-RKTBEBOHSA-N. The full InChI is InChI=1S/C36H41ClN8.C34H36Cl2FN9.C30H32ClF4N7.C30H33ClF3N7/c1-6-25-22-39-35-30(33(25)40-24(2)26-11-8-7-9-12-26)19-28(20-31(35)37)41-34(27-13-10-16-38-21-27)32-23-45(43-42-32)29-14-17-44(18-15-29)36(3,4)5;1-20-7-8-27(30(37)29(20)36)42-31-22(16-38)18-40-33-25(31)14-23(15-26(33)35)41-32(21-6-5-11-39-17-21)28-19-46(44-43-28)24-9-12-45(13-10-24)34(2,3)4;1-6-17-13-36-26-21(25(17)37-15-29(3,4)5)11-19(12-22(26)31)39-27(20-9-10-24(32)38-16(20)2)23-14-42(41-40-23)28(18-7-8-18)30(33,34)35;1-6-17-13-35-26-21(25(17)36-15-30(3,4)5)11-19(12-22(26)31)38-27(20-9-10-24(32)37-16(20)2)23-14-41(40-39-23)28(29(33)34)18-7-8-18/h1,7-13,16,19-24,29,34,41-43H,14-15,17-18H2,2-5H3,(H,39,40);5-8,11,14-15,17-19,24,32,41,43-44H,9-10,12-13H2,1-4H3,(H,40,42);1,9-14,18,27-28,39-41H,7-8,15H2,2-5H3,(H,36,37);1,9-14,18,27-29,38-40H,7-8,15H2,2-5H3,(H,35,36)/t24-,34+;32-;2*27-,28?/m1000/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-(3-chloro-2-fluoro-4-methylanilino)quinoline-3-carbonitrile;6-N-[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]-8-chloro-3-ethynyl-4-N-[(1R)-1-phenylethyl]quinoline-4,6-diamine;8-chloro-6-N-[(S)-[3-(1-cyclopropyl-2,2-difluoroethyl)-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-6-N-[(S)-[3-(1-cyclopropyl-2,2,2-trifluoroethyl)-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine?

6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]amino]-8-chloro-4-(3-chloro-2-fluoro-4-methylanilino)quinoline-3-carbonitrile;6-N-[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]-8-chloro-3-ethynyl-4-N-[(1R)-1-phenylethyl]quinoline-4,6-diamine;8-chloro-6-N-[(S)-[3-(1-cyclopropyl-2,2-difluoroethyl)-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-6-N-[(S)-[3-(1-cyclopropyl-2,2,2-trifluoroethyl)-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine has a molecular weight of 2468.03 g/mol, XLogP of 27.97, 32 rotatable bonds, 16 hydrogen bond donors, and 31 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-(3-chloro-2-fluoro-4-methylanilino)quinoline-3-carbonitrile;6-N-[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]-8-chloro-3-ethynyl-4-N-[(1R)-1-phenylethyl]quinoline-4,6-diamine;8-chloro-6-N-[(S)-[3-(1-cyclopropyl-2,2-difluoroethyl)-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-6-N-[(S)-[3-(1-cyclopropyl-2,2,2-trifluoroethyl)-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine is sourced from PubChem (CID 159313896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).