8-chloro-4-N-cyclohexyl-3-ethynyl-6-N-[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine;bis(8-chloro-6-[[(R)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-(6-fluoro-3-pyridinyl)methyl]amino]-4-[[(1S)-1-phenylpent-4-ynyl]amino]quinoline-3-carbonitrile);1-[5-[(S)-[[8-cyano-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]-isoquinolin-5-ylmethyl]-1,2-dihydrotriazol-3-yl]cyclobutane-1-carboxamide

C128H121Cl3F6N32O — CID 159897712

About 8-chloro-4-N-cyclohexyl-3-ethynyl-6-N-[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine;bis(8-chloro-6-[[(R)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-(6-fluoro-3-pyridinyl)methyl]amino]-4-[[(1S)-1-phenylpent-4-ynyl]amino]quinoline-3-carbonitrile);1-[5-[(S)-[[8-cyano-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]-isoquinolin-5-ylmethyl]-1,2-dihydrotriazol-3-yl]cyclobutane-1-carboxamide

8-chloro-4-N-cyclohexyl-3-ethynyl-6-N-[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine;bis(8-chloro-6-[[(R)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-(6-fluoro-3-pyridinyl)methyl]amino]-4-[[(1S)-1-phenylpent-4-ynyl]amino]quinoline-3-carbonitrile);1-[5-[(S)-[[8-cyano-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]-isoquinolin-5-ylmethyl]-1,2-dihydrotriazol-3-yl]cyclobutane-1-carboxamide (PubChem CID 159897712) has the molecular formula C128H121Cl3F6N32O and a molecular weight of 2345.96 g/mol. Its IUPAC name is 8-chloro-4-N-cyclohexyl-3-ethynyl-6-N-[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine;bis(8-chloro-6-[[(R)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-(6-fluoro-3-pyridinyl)methyl]amino]-4-[[(1S)-1-phenylpent-4-ynyl]amino]quinoline-3-carbonitrile);1-[5-[(S)-[[8-cyano-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]-isoquinolin-5-ylmethyl]-1,2-dihydrotriazol-3-yl]cyclobutane-1-carboxamide.

Molecular Properties

• Compound Name: 8-chloro-4-N-cyclohexyl-3-ethynyl-6-N-[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine;bis(8-chloro-6-[[(R)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-(6-fluoro-3-pyridinyl)methyl]amino]-4-[[(1S)-1-phenylpent-4-ynyl]amino]quinoline-3-carbonitrile);1-[5-[(S)-[[8-cyano-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]-isoquinolin-5-ylmethyl]-1,2-dihydrotriazol-3-yl]cyclobutane-1-carboxamide
• PubChem CID: 159897712
• Molecular Formula: C128H121Cl3F6N32O
• Molecular Weight: 2345.96 g/mol
• Exact Mass: 2342.95
• IUPAC Name: 8-chloro-4-N-cyclohexyl-3-ethynyl-6-N-[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine;bis(8-chloro-6-[[(R)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-(6-fluoro-3-pyridinyl)methyl]amino]-4-[[(1S)-1-phenylpent-4-ynyl]amino]quinoline-3-carbonitrile);1-[5-[(S)-[[8-cyano-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]-isoquinolin-5-ylmethyl]-1,2-dihydrotriazol-3-yl]cyclobutane-1-carboxamide
• SMILES: C#Cc1cnc2c(C#N)cc(N[C@H](C3=CN(C4(C(N)=O)CCC4)NN3)c3cccc4cnccc34)cc2c1NCC(C)(C)C.C#Cc1cnc2c(Cl)cc(N[C@H](C3=CN(C4(C(F)(F)F)CC4)NN3)c3ccc(F)nc3C)cc2c1NC1CCCCC1.[2H][C@](Nc1cc(Cl)c2ncc(C#N)c(N[C@@H](CCC#C)c3ccccc3)c2c1)(C1=CN(C2CC2)NN1)c1ccc(F)nc1.[2H][C@](Nc1cc(Cl)c2ncc(C#N)c(N[C@@H](CCC#C)c3ccccc3)c2c1)(C1=CN(C2CC2)NN1)c1ccc(F)nc1
• InChI: InChI=1S/C34H35N9O.2C32H28ClFN8.C30H30ClF4N7/c1-5-21-18-38-30-23(16-35)14-24(15-27(30)29(21)39-20-33(2,3)4)40-31(26-9-6-8-22-17-37-13-10-25(22)26)28-19-43(42-41-28)34(32(36)44)11-7-12-34;2*1-2-3-9-27(20-7-5-4-6-8-20)39-30-22(16-35)18-37-32-25(30)14-23(15-26(32)33)38-31(21-10-13-29(34)36-17-21)28-19-42(41-40-28)24-11-12-24;1-3-18-15-36-27-22(26(18)38-19-7-5-4-6-8-19)13-20(14-23(27)31)39-28(21-9-10-25(32)37-17(21)2)24-16-42(41-40-24)29(11-12-29)30(33,34)35/h1,6,8-10,13-15,17-19,31,40-42H,7,11-12,20H2,2-4H3,(H2,36,44)(H,38,39);2*1,4-8,10,13-15,17-19,24,27,31,38,40-41H,3,9,11-12H2,(H,37,39);1,9-10,13-16,19,28,39-41H,4-8,11-12H2,2H3,(H,36,38)/t31-;2*27-,31+;28-/m0000/s1/i;2*31D
• InChIKey: NVODMEJRTTWLHY-ZPRIOXEXSA-N
• XLogP: 24.38
• TPSA: 423.02 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 32
• Rotatable Bonds: 35
• Heavy Atoms: 170
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2345.96
LogP ≤ 5	24.38
H-Bond Donors ≤ 5	17
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 8-chloro-4-N-cyclohexyl-3-ethynyl-6-N-[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine;bis(8-chloro-6-[[(R)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-(6-fluoro-3-pyridinyl)methyl]amino]-4-[[(1S)-1-phenylpent-4-ynyl]amino]quinoline-3-carbonitrile);1-[5-[(S)-[[8-cyano-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]-isoquinolin-5-ylmethyl]-1,2-dihydrotriazol-3-yl]cyclobutane-1-carboxamide?

The IUPAC name of 8-chloro-4-N-cyclohexyl-3-ethynyl-6-N-[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine;bis(8-chloro-6-[[(R)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-(6-fluoro-3-pyridinyl)methyl]amino]-4-[[(1S)-1-phenylpent-4-ynyl]amino]quinoline-3-carbonitrile);1-[5-[(S)-[[8-cyano-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]-isoquinolin-5-ylmethyl]-1,2-dihydrotriazol-3-yl]cyclobutane-1-carboxamide (CID 159897712) is 8-chloro-4-N-cyclohexyl-3-ethynyl-6-N-[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine;bis(8-chloro-6-[[(R)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-(6-fluoro-3-pyridinyl)methyl]amino]-4-[[(1S)-1-phenylpent-4-ynyl]amino]quinoline-3-carbonitrile);1-[5-[(S)-[[8-cyano-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]-isoquinolin-5-ylmethyl]-1,2-dihydrotriazol-3-yl]cyclobutane-1-carboxamide.

What is the SMILES notation for 8-chloro-4-N-cyclohexyl-3-ethynyl-6-N-[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine;bis(8-chloro-6-[[(R)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-(6-fluoro-3-pyridinyl)methyl]amino]-4-[[(1S)-1-phenylpent-4-ynyl]amino]quinoline-3-carbonitrile);1-[5-[(S)-[[8-cyano-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]-isoquinolin-5-ylmethyl]-1,2-dihydrotriazol-3-yl]cyclobutane-1-carboxamide?

The canonical SMILES for 8-chloro-4-N-cyclohexyl-3-ethynyl-6-N-[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine;bis(8-chloro-6-[[(R)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-(6-fluoro-3-pyridinyl)methyl]amino]-4-[[(1S)-1-phenylpent-4-ynyl]amino]quinoline-3-carbonitrile);1-[5-[(S)-[[8-cyano-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]-isoquinolin-5-ylmethyl]-1,2-dihydrotriazol-3-yl]cyclobutane-1-carboxamide is C#Cc1cnc2c(C#N)cc(N[C@H](C3=CN(C4(C(N)=O)CCC4)NN3)c3cccc4cnccc34)cc2c1NCC(C)(C)C.C#Cc1cnc2c(Cl)cc(N[C@H](C3=CN(C4(C(F)(F)F)CC4)NN3)c3ccc(F)nc3C)cc2c1NC1CCCCC1.[2H][C@](Nc1cc(Cl)c2ncc(C#N)c(N[C@@H](CCC#C)c3ccccc3)c2c1)(C1=CN(C2CC2)NN1)c1ccc(F)nc1.[2H][C@](Nc1cc(Cl)c2ncc(C#N)c(N[C@@H](CCC#C)c3ccccc3)c2c1)(C1=CN(C2CC2)NN1)c1ccc(F)nc1.

What is the InChIKey of 8-chloro-4-N-cyclohexyl-3-ethynyl-6-N-[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine;bis(8-chloro-6-[[(R)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-(6-fluoro-3-pyridinyl)methyl]amino]-4-[[(1S)-1-phenylpent-4-ynyl]amino]quinoline-3-carbonitrile);1-[5-[(S)-[[8-cyano-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]-isoquinolin-5-ylmethyl]-1,2-dihydrotriazol-3-yl]cyclobutane-1-carboxamide?

The InChIKey is NVODMEJRTTWLHY-ZPRIOXEXSA-N. The full InChI is InChI=1S/C34H35N9O.2C32H28ClFN8.C30H30ClF4N7/c1-5-21-18-38-30-23(16-35)14-24(15-27(30)29(21)39-20-33(2,3)4)40-31(26-9-6-8-22-17-37-13-10-25(22)26)28-19-43(42-41-28)34(32(36)44)11-7-12-34;2*1-2-3-9-27(20-7-5-4-6-8-20)39-30-22(16-35)18-37-32-25(30)14-23(15-26(32)33)38-31(21-10-13-29(34)36-17-21)28-19-42(41-40-28)24-11-12-24;1-3-18-15-36-27-22(26(18)38-19-7-5-4-6-8-19)13-20(14-23(27)31)39-28(21-9-10-25(32)37-17(21)2)24-16-42(41-40-24)29(11-12-29)30(33,34)35/h1,6,8-10,13-15,17-19,31,40-42H,7,11-12,20H2,2-4H3,(H2,36,44)(H,38,39);2*1,4-8,10,13-15,17-19,24,27,31,38,40-41H,3,9,11-12H2,(H,37,39);1,9-10,13-16,19,28,39-41H,4-8,11-12H2,2H3,(H,36,38)/t31-;2*27-,31+;28-/m0000/s1/i;2*31D;.

What are the key properties of 8-chloro-4-N-cyclohexyl-3-ethynyl-6-N-[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine;bis(8-chloro-6-[[(R)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-(6-fluoro-3-pyridinyl)methyl]amino]-4-[[(1S)-1-phenylpent-4-ynyl]amino]quinoline-3-carbonitrile);1-[5-[(S)-[[8-cyano-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]-isoquinolin-5-ylmethyl]-1,2-dihydrotriazol-3-yl]cyclobutane-1-carboxamide?

8-chloro-4-N-cyclohexyl-3-ethynyl-6-N-[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine;bis(8-chloro-6-[[(R)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-(6-fluoro-3-pyridinyl)methyl]amino]-4-[[(1S)-1-phenylpent-4-ynyl]amino]quinoline-3-carbonitrile);1-[5-[(S)-[[8-cyano-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]-isoquinolin-5-ylmethyl]-1,2-dihydrotriazol-3-yl]cyclobutane-1-carboxamide has a molecular weight of 2345.96 g/mol, XLogP of 24.38, 35 rotatable bonds, 17 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for 8-chloro-4-N-cyclohexyl-3-ethynyl-6-N-[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine;bis(8-chloro-6-[[(R)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-(6-fluoro-3-pyridinyl)methyl]amino]-4-[[(1S)-1-phenylpent-4-ynyl]amino]quinoline-3-carbonitrile);1-[5-[(S)-[[8-cyano-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]-isoquinolin-5-ylmethyl]-1,2-dihydrotriazol-3-yl]cyclobutane-1-carboxamide is sourced from PubChem (CID 159897712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).