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

C129H125Cl5F7N29O2 — CID 160640315

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

8-chloro-6-[[(R)-(2-chloro-6-fluoro-3-pyridinyl)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)methyl]amino]-4-[[(1R)-1-phenylpent-4-ynyl]amino]quinoline-3-carbonitrile;8-chloro-6-N-[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-quinolin-5-ylmethyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(1-methoxyisoquinolin-5-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(2-methoxyquinolin-5-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine (PubChem CID 160640315) has the molecular formula C129H125Cl5F7N29O2 and a molecular weight of 2423.87 g/mol. Its IUPAC name is 8-chloro-6-[[(R)-(2-chloro-6-fluoro-3-pyridinyl)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)methyl]amino]-4-[[(1R)-1-phenylpent-4-ynyl]amino]quinoline-3-carbonitrile;8-chloro-6-N-[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-quinolin-5-ylmethyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(1-methoxyisoquinolin-5-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(2-methoxyquinolin-5-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine.

Molecular Properties

• Compound Name: 8-chloro-6-[[(R)-(2-chloro-6-fluoro-3-pyridinyl)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)methyl]amino]-4-[[(1R)-1-phenylpent-4-ynyl]amino]quinoline-3-carbonitrile;8-chloro-6-N-[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-quinolin-5-ylmethyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(1-methoxyisoquinolin-5-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(2-methoxyquinolin-5-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine
• PubChem CID: 160640315
• Molecular Formula: C129H125Cl5F7N29O2
• Molecular Weight: 2423.87 g/mol
• Exact Mass: 2419.89
• IUPAC Name: 8-chloro-6-[[(R)-(2-chloro-6-fluoro-3-pyridinyl)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)methyl]amino]-4-[[(1R)-1-phenylpent-4-ynyl]amino]quinoline-3-carbonitrile;8-chloro-6-N-[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-quinolin-5-ylmethyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(1-methoxyisoquinolin-5-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(2-methoxyquinolin-5-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine
• SMILES: C#CCC[C@@H](Nc1c(C#N)cnc2c(Cl)cc(N[C@@H](C3=CN(C4CC4)NN3)c3ccc(F)nc3Cl)cc12)c1ccccc1.C#Cc1cnc2c(Cl)cc(N[C@H](C3=CN(C4(C(F)(F)F)CC4)NN3)c3cccc4c(OC)nccc34)cc2c1NCC(C)(C)C.C#Cc1cnc2c(Cl)cc(N[C@H](C3=CN(C4(C(F)(F)F)CC4)NN3)c3cccc4nc(OC)ccc34)cc2c1NCC(C)(C)C.C#Cc1cnc2c(Cl)cc(N[C@H](C3=CN(C4CC4)NN3)c3cccc4ncccc34)cc2c1NCC(C)(C)C
• InChI: InChI=1S/2C33H33ClF3N7O.C32H27Cl2FN8.C31H32ClN7/c1-6-19-16-39-28-24(27(19)40-18-31(2,3)4)14-20(15-25(28)34)41-29(22-8-7-9-23-21(22)10-13-38-30(23)45-5)26-17-44(43-42-26)32(11-12-32)33(35,36)37;1-6-19-16-38-29-23(28(19)39-18-31(2,3)4)14-20(15-24(29)34)40-30(22-8-7-9-25-21(22)10-11-27(41-25)45-5)26-17-44(43-42-26)32(12-13-32)33(35,36)37;1-2-3-9-26(19-7-5-4-6-8-19)39-29-20(16-36)17-37-30-24(29)14-21(15-25(30)33)38-31(23-12-13-28(35)40-32(23)34)27-18-43(42-41-27)22-10-11-22;1-5-19-16-34-29-24(28(19)35-18-31(2,3)4)14-20(15-25(29)32)36-30(27-17-39(38-37-27)21-11-12-21)23-8-6-10-26-22(23)9-7-13-33-26/h1,7-10,13-17,29,41-43H,11-12,18H2,2-5H3,(H,39,40);1,7-11,14-17,30,40,42-43H,12-13,18H2,2-5H3,(H,38,39);1,4-8,12-15,17-18,22,26,31,38,41-42H,3,9-11H2,(H,37,39);1,6-10,13-17,21,30,36-38H,11-12,18H2,2-4H3,(H,34,35)/t29-;30-;26-,31-;30-/m0010/s1
• InChIKey: RJBZZGCEPQGWCW-QBOBVLGGSA-N
• XLogP: 27.95
• TPSA: 350.81 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 31
• Rotatable Bonds: 33
• Heavy Atoms: 172
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2423.87
LogP ≤ 5	27.95
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 8-chloro-6-[[(R)-(2-chloro-6-fluoro-3-pyridinyl)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)methyl]amino]-4-[[(1R)-1-phenylpent-4-ynyl]amino]quinoline-3-carbonitrile;8-chloro-6-N-[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-quinolin-5-ylmethyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(1-methoxyisoquinolin-5-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(2-methoxyquinolin-5-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine?

The IUPAC name of 8-chloro-6-[[(R)-(2-chloro-6-fluoro-3-pyridinyl)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)methyl]amino]-4-[[(1R)-1-phenylpent-4-ynyl]amino]quinoline-3-carbonitrile;8-chloro-6-N-[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-quinolin-5-ylmethyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(1-methoxyisoquinolin-5-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(2-methoxyquinolin-5-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine (CID 160640315) is 8-chloro-6-[[(R)-(2-chloro-6-fluoro-3-pyridinyl)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)methyl]amino]-4-[[(1R)-1-phenylpent-4-ynyl]amino]quinoline-3-carbonitrile;8-chloro-6-N-[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-quinolin-5-ylmethyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(1-methoxyisoquinolin-5-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(2-methoxyquinolin-5-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine.

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

The canonical SMILES for 8-chloro-6-[[(R)-(2-chloro-6-fluoro-3-pyridinyl)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)methyl]amino]-4-[[(1R)-1-phenylpent-4-ynyl]amino]quinoline-3-carbonitrile;8-chloro-6-N-[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-quinolin-5-ylmethyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(1-methoxyisoquinolin-5-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(2-methoxyquinolin-5-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine is C#CCC[C@@H](Nc1c(C#N)cnc2c(Cl)cc(N[C@@H](C3=CN(C4CC4)NN3)c3ccc(F)nc3Cl)cc12)c1ccccc1.C#Cc1cnc2c(Cl)cc(N[C@H](C3=CN(C4(C(F)(F)F)CC4)NN3)c3cccc4c(OC)nccc34)cc2c1NCC(C)(C)C.C#Cc1cnc2c(Cl)cc(N[C@H](C3=CN(C4(C(F)(F)F)CC4)NN3)c3cccc4nc(OC)ccc34)cc2c1NCC(C)(C)C.C#Cc1cnc2c(Cl)cc(N[C@H](C3=CN(C4CC4)NN3)c3cccc4ncccc34)cc2c1NCC(C)(C)C.

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

The InChIKey is RJBZZGCEPQGWCW-QBOBVLGGSA-N. The full InChI is InChI=1S/2C33H33ClF3N7O.C32H27Cl2FN8.C31H32ClN7/c1-6-19-16-39-28-24(27(19)40-18-31(2,3)4)14-20(15-25(28)34)41-29(22-8-7-9-23-21(22)10-13-38-30(23)45-5)26-17-44(43-42-26)32(11-12-32)33(35,36)37;1-6-19-16-38-29-23(28(19)39-18-31(2,3)4)14-20(15-24(29)34)40-30(22-8-7-9-25-21(22)10-11-27(41-25)45-5)26-17-44(43-42-26)32(12-13-32)33(35,36)37;1-2-3-9-26(19-7-5-4-6-8-19)39-29-20(16-36)17-37-30-24(29)14-21(15-25(30)33)38-31(23-12-13-28(35)40-32(23)34)27-18-43(42-41-27)22-10-11-22;1-5-19-16-34-29-24(28(19)35-18-31(2,3)4)14-20(15-25(29)32)36-30(27-17-39(38-37-27)21-11-12-21)23-8-6-10-26-22(23)9-7-13-33-26/h1,7-10,13-17,29,41-43H,11-12,18H2,2-5H3,(H,39,40);1,7-11,14-17,30,40,42-43H,12-13,18H2,2-5H3,(H,38,39);1,4-8,12-15,17-18,22,26,31,38,41-42H,3,9-11H2,(H,37,39);1,6-10,13-17,21,30,36-38H,11-12,18H2,2-4H3,(H,34,35)/t29-;30-;26-,31-;30-/m0010/s1.

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

8-chloro-6-[[(R)-(2-chloro-6-fluoro-3-pyridinyl)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)methyl]amino]-4-[[(1R)-1-phenylpent-4-ynyl]amino]quinoline-3-carbonitrile;8-chloro-6-N-[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-quinolin-5-ylmethyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(1-methoxyisoquinolin-5-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(2-methoxyquinolin-5-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine has a molecular weight of 2423.87 g/mol, XLogP of 27.95, 33 rotatable bonds, 16 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 8-chloro-6-[[(R)-(2-chloro-6-fluoro-3-pyridinyl)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)methyl]amino]-4-[[(1R)-1-phenylpent-4-ynyl]amino]quinoline-3-carbonitrile;8-chloro-6-N-[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-quinolin-5-ylmethyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(1-methoxyisoquinolin-5-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(2-methoxyquinolin-5-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine is sourced from PubChem (CID 160640315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).