6-N-[(R)-(3-tert-butyl-1,2-dihydrotriazol-5-yl)-deuterio-(6-fluoro-3-pyridinyl)methyl]-8-chloro-3-ethynyl-4-N-[(1R)-1-phenylpropyl]quinoline-4,6-diamine;5-[(S)-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]-2-methylisoquinolin-1-one;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(8-fluoroquinolin-5-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine;6-[[(R)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-(6-fluoro-3-pyridinyl)methyl]amino]-3-ethynyl-4-[[(1R)-1-phenylpropyl]amino]quinoline-8-carbonitrile

C129H125Cl3F9N29O — CID 159534698

About 6-N-[(R)-(3-tert-butyl-1,2-dihydrotriazol-5-yl)-deuterio-(6-fluoro-3-pyridinyl)methyl]-8-chloro-3-ethynyl-4-N-[(1R)-1-phenylpropyl]quinoline-4,6-diamine;5-[(S)-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]-2-methylisoquinolin-1-one;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(8-fluoroquinolin-5-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine;6-[[(R)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-(6-fluoro-3-pyridinyl)methyl]amino]-3-ethynyl-4-[[(1R)-1-phenylpropyl]amino]quinoline-8-carbonitrile

6-N-[(R)-(3-tert-butyl-1,2-dihydrotriazol-5-yl)-deuterio-(6-fluoro-3-pyridinyl)methyl]-8-chloro-3-ethynyl-4-N-[(1R)-1-phenylpropyl]quinoline-4,6-diamine;5-[(S)-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]-2-methylisoquinolin-1-one;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(8-fluoroquinolin-5-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine;6-[[(R)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-(6-fluoro-3-pyridinyl)methyl]amino]-3-ethynyl-4-[[(1R)-1-phenylpropyl]amino]quinoline-8-carbonitrile (PubChem CID 159534698) has the molecular formula C129H125Cl3F9N29O and a molecular weight of 2376.97 g/mol. Its IUPAC name is 6-N-[(R)-(3-tert-butyl-1,2-dihydrotriazol-5-yl)-deuterio-(6-fluoro-3-pyridinyl)methyl]-8-chloro-3-ethynyl-4-N-[(1R)-1-phenylpropyl]quinoline-4,6-diamine;5-[(S)-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]-2-methylisoquinolin-1-one;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(8-fluoroquinolin-5-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine;6-[[(R)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-(6-fluoro-3-pyridinyl)methyl]amino]-3-ethynyl-4-[[(1R)-1-phenylpropyl]amino]quinoline-8-carbonitrile.

Molecular Properties

• Compound Name: 6-N-[(R)-(3-tert-butyl-1,2-dihydrotriazol-5-yl)-deuterio-(6-fluoro-3-pyridinyl)methyl]-8-chloro-3-ethynyl-4-N-[(1R)-1-phenylpropyl]quinoline-4,6-diamine;5-[(S)-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]-2-methylisoquinolin-1-one;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(8-fluoroquinolin-5-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine;6-[[(R)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-(6-fluoro-3-pyridinyl)methyl]amino]-3-ethynyl-4-[[(1R)-1-phenylpropyl]amino]quinoline-8-carbonitrile
• PubChem CID: 159534698
• Molecular Formula: C129H125Cl3F9N29O
• Molecular Weight: 2376.97 g/mol
• Exact Mass: 2373.97
• IUPAC Name: 6-N-[(R)-(3-tert-butyl-1,2-dihydrotriazol-5-yl)-deuterio-(6-fluoro-3-pyridinyl)methyl]-8-chloro-3-ethynyl-4-N-[(1R)-1-phenylpropyl]quinoline-4,6-diamine;5-[(S)-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]-2-methylisoquinolin-1-one;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(8-fluoroquinolin-5-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine;6-[[(R)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-(6-fluoro-3-pyridinyl)methyl]amino]-3-ethynyl-4-[[(1R)-1-phenylpropyl]amino]quinoline-8-carbonitrile
• SMILES: C#Cc1cnc2c(Cl)cc(N[C@H](C3=CN(C4(C(F)(F)F)CC4)NN3)c3ccc(F)c4ncccc34)cc2c1NCC(C)(C)C.C#Cc1cnc2c(Cl)cc(N[C@H](C3=CN(C4(C(F)(F)F)CC4)NN3)c3cccc4c(=O)n(C)ccc34)cc2c1NCC(C)(C)C.[2H][C@](Nc1cc(C#N)c2ncc(C#C)c(N[C@H](CC)c3ccccc3)c2c1)(C1=CN(C2CC2)NN1)c1ccc(F)nc1.[2H][C@](Nc1cc(Cl)c2ncc(C#C)c(N[C@H](CC)c3ccccc3)c2c1)(C1=CN(C(C)(C)C)NN1)c1ccc(F)nc1
• InChI: InChI=1S/C33H33ClF3N7O.C32H30ClF4N7.C32H33ClFN7.C32H29FN8/c1-6-19-16-38-28-24(27(19)39-18-31(2,3)4)14-20(15-25(28)34)40-29(22-8-7-9-23-21(22)10-13-43(5)30(23)45)26-17-44(42-41-26)32(11-12-32)33(35,36)37;1-5-18-15-39-27-22(26(18)40-17-30(2,3)4)13-19(14-23(27)33)41-29(21-8-9-24(34)28-20(21)7-6-12-38-28)25-16-44(43-42-25)31(10-11-31)32(35,36)37;1-6-20-17-36-31-24(29(20)38-26(7-2)21-11-9-8-10-12-21)15-23(16-25(31)33)37-30(22-13-14-28(34)35-18-22)27-19-41(40-39-27)32(3,4)5;1-3-20-17-36-30-23(16-34)14-24(15-26(30)31(20)38-27(4-2)21-8-6-5-7-9-21)37-32(22-10-13-29(33)35-18-22)28-19-41(40-39-28)25-11-12-25/h1,7-10,13-17,29,40-42H,11-12,18H2,2-5H3,(H,38,39);1,6-9,12-16,29,41-43H,10-11,17H2,2-4H3,(H,39,40);1,8-19,26,30,37,39-40H,7H2,2-5H3,(H,36,38);1,5-10,13-15,17-19,25,27,32,37,39-40H,4,11-12H2,2H3,(H,36,38)/t2*29-;26-,30-;27-,32-/m0011/s1/i;;30D;32D
• InChIKey: MDLDJQASWNTBJH-TUEQJXCGSA-N
• XLogP: 26.77
• TPSA: 341.46 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 30
• Rotatable Bonds: 31
• Heavy Atoms: 171
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2376.97
LogP ≤ 5	26.77
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	30

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-N-[(R)-(3-tert-butyl-1,2-dihydrotriazol-5-yl)-deuterio-(6-fluoro-3-pyridinyl)methyl]-8-chloro-3-ethynyl-4-N-[(1R)-1-phenylpropyl]quinoline-4,6-diamine;5-[(S)-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]-2-methylisoquinolin-1-one;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(8-fluoroquinolin-5-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine;6-[[(R)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-(6-fluoro-3-pyridinyl)methyl]amino]-3-ethynyl-4-[[(1R)-1-phenylpropyl]amino]quinoline-8-carbonitrile?

The IUPAC name of 6-N-[(R)-(3-tert-butyl-1,2-dihydrotriazol-5-yl)-deuterio-(6-fluoro-3-pyridinyl)methyl]-8-chloro-3-ethynyl-4-N-[(1R)-1-phenylpropyl]quinoline-4,6-diamine;5-[(S)-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]-2-methylisoquinolin-1-one;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(8-fluoroquinolin-5-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine;6-[[(R)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-(6-fluoro-3-pyridinyl)methyl]amino]-3-ethynyl-4-[[(1R)-1-phenylpropyl]amino]quinoline-8-carbonitrile (CID 159534698) is 6-N-[(R)-(3-tert-butyl-1,2-dihydrotriazol-5-yl)-deuterio-(6-fluoro-3-pyridinyl)methyl]-8-chloro-3-ethynyl-4-N-[(1R)-1-phenylpropyl]quinoline-4,6-diamine;5-[(S)-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]-2-methylisoquinolin-1-one;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(8-fluoroquinolin-5-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine;6-[[(R)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-(6-fluoro-3-pyridinyl)methyl]amino]-3-ethynyl-4-[[(1R)-1-phenylpropyl]amino]quinoline-8-carbonitrile.

What is the SMILES notation for 6-N-[(R)-(3-tert-butyl-1,2-dihydrotriazol-5-yl)-deuterio-(6-fluoro-3-pyridinyl)methyl]-8-chloro-3-ethynyl-4-N-[(1R)-1-phenylpropyl]quinoline-4,6-diamine;5-[(S)-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]-2-methylisoquinolin-1-one;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(8-fluoroquinolin-5-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine;6-[[(R)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-(6-fluoro-3-pyridinyl)methyl]amino]-3-ethynyl-4-[[(1R)-1-phenylpropyl]amino]quinoline-8-carbonitrile?

The canonical SMILES for 6-N-[(R)-(3-tert-butyl-1,2-dihydrotriazol-5-yl)-deuterio-(6-fluoro-3-pyridinyl)methyl]-8-chloro-3-ethynyl-4-N-[(1R)-1-phenylpropyl]quinoline-4,6-diamine;5-[(S)-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]-2-methylisoquinolin-1-one;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(8-fluoroquinolin-5-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine;6-[[(R)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-(6-fluoro-3-pyridinyl)methyl]amino]-3-ethynyl-4-[[(1R)-1-phenylpropyl]amino]quinoline-8-carbonitrile is C#Cc1cnc2c(Cl)cc(N[C@H](C3=CN(C4(C(F)(F)F)CC4)NN3)c3ccc(F)c4ncccc34)cc2c1NCC(C)(C)C.C#Cc1cnc2c(Cl)cc(N[C@H](C3=CN(C4(C(F)(F)F)CC4)NN3)c3cccc4c(=O)n(C)ccc34)cc2c1NCC(C)(C)C.[2H][C@](Nc1cc(C#N)c2ncc(C#C)c(N[C@H](CC)c3ccccc3)c2c1)(C1=CN(C2CC2)NN1)c1ccc(F)nc1.[2H][C@](Nc1cc(Cl)c2ncc(C#C)c(N[C@H](CC)c3ccccc3)c2c1)(C1=CN(C(C)(C)C)NN1)c1ccc(F)nc1.

What is the InChIKey of 6-N-[(R)-(3-tert-butyl-1,2-dihydrotriazol-5-yl)-deuterio-(6-fluoro-3-pyridinyl)methyl]-8-chloro-3-ethynyl-4-N-[(1R)-1-phenylpropyl]quinoline-4,6-diamine;5-[(S)-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]-2-methylisoquinolin-1-one;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(8-fluoroquinolin-5-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine;6-[[(R)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-(6-fluoro-3-pyridinyl)methyl]amino]-3-ethynyl-4-[[(1R)-1-phenylpropyl]amino]quinoline-8-carbonitrile?

The InChIKey is MDLDJQASWNTBJH-TUEQJXCGSA-N. The full InChI is InChI=1S/C33H33ClF3N7O.C32H30ClF4N7.C32H33ClFN7.C32H29FN8/c1-6-19-16-38-28-24(27(19)39-18-31(2,3)4)14-20(15-25(28)34)40-29(22-8-7-9-23-21(22)10-13-43(5)30(23)45)26-17-44(42-41-26)32(11-12-32)33(35,36)37;1-5-18-15-39-27-22(26(18)40-17-30(2,3)4)13-19(14-23(27)33)41-29(21-8-9-24(34)28-20(21)7-6-12-38-28)25-16-44(43-42-25)31(10-11-31)32(35,36)37;1-6-20-17-36-31-24(29(20)38-26(7-2)21-11-9-8-10-12-21)15-23(16-25(31)33)37-30(22-13-14-28(34)35-18-22)27-19-41(40-39-27)32(3,4)5;1-3-20-17-36-30-23(16-34)14-24(15-26(30)31(20)38-27(4-2)21-8-6-5-7-9-21)37-32(22-10-13-29(33)35-18-22)28-19-41(40-39-28)25-11-12-25/h1,7-10,13-17,29,40-42H,11-12,18H2,2-5H3,(H,38,39);1,6-9,12-16,29,41-43H,10-11,17H2,2-4H3,(H,39,40);1,8-19,26,30,37,39-40H,7H2,2-5H3,(H,36,38);1,5-10,13-15,17-19,25,27,32,37,39-40H,4,11-12H2,2H3,(H,36,38)/t2*29-;26-,30-;27-,32-/m0011/s1/i;;30D;32D.

What are the key properties of 6-N-[(R)-(3-tert-butyl-1,2-dihydrotriazol-5-yl)-deuterio-(6-fluoro-3-pyridinyl)methyl]-8-chloro-3-ethynyl-4-N-[(1R)-1-phenylpropyl]quinoline-4,6-diamine;5-[(S)-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]-2-methylisoquinolin-1-one;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(8-fluoroquinolin-5-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine;6-[[(R)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-(6-fluoro-3-pyridinyl)methyl]amino]-3-ethynyl-4-[[(1R)-1-phenylpropyl]amino]quinoline-8-carbonitrile?

6-N-[(R)-(3-tert-butyl-1,2-dihydrotriazol-5-yl)-deuterio-(6-fluoro-3-pyridinyl)methyl]-8-chloro-3-ethynyl-4-N-[(1R)-1-phenylpropyl]quinoline-4,6-diamine;5-[(S)-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]-2-methylisoquinolin-1-one;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(8-fluoroquinolin-5-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine;6-[[(R)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-(6-fluoro-3-pyridinyl)methyl]amino]-3-ethynyl-4-[[(1R)-1-phenylpropyl]amino]quinoline-8-carbonitrile has a molecular weight of 2376.97 g/mol, XLogP of 26.77, 31 rotatable bonds, 16 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 6-N-[(R)-(3-tert-butyl-1,2-dihydrotriazol-5-yl)-deuterio-(6-fluoro-3-pyridinyl)methyl]-8-chloro-3-ethynyl-4-N-[(1R)-1-phenylpropyl]quinoline-4,6-diamine;5-[(S)-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]-2-methylisoquinolin-1-one;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(8-fluoroquinolin-5-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine;6-[[(R)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-(6-fluoro-3-pyridinyl)methyl]amino]-3-ethynyl-4-[[(1R)-1-phenylpropyl]amino]quinoline-8-carbonitrile is sourced from PubChem (CID 159534698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).