8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-(2-chloro-3-pyridinyl)-(3-propan-2-yl-1,2-dihydrotriazol-5-yl)methyl]amino]quinoline-3-carbonitrile;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(R)-1,3-oxazol-5-yl-(3-propan-2-yl-1,2-dihydrotriazol-5-yl)methyl]amino]quinoline-3-carbonitrile;5-[(S)-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]-(3-methyl-1,2-dihydrotriazol-5-yl)methyl]-2-methylisoquinolin-1-one;5-[(S)-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]-1-methylquinolin-2-one

C117H114Cl7F3N30O3 — CID 159014263

About 8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-(2-chloro-3-pyridinyl)-(3-propan-2-yl-1,2-dihydrotriazol-5-yl)methyl]amino]quinoline-3-carbonitrile;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(R)-1,3-oxazol-5-yl-(3-propan-2-yl-1,2-dihydrotriazol-5-yl)methyl]amino]quinoline-3-carbonitrile;5-[(S)-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]-(3-methyl-1,2-dihydrotriazol-5-yl)methyl]-2-methylisoquinolin-1-one;5-[(S)-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]-1-methylquinolin-2-one

8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-(2-chloro-3-pyridinyl)-(3-propan-2-yl-1,2-dihydrotriazol-5-yl)methyl]amino]quinoline-3-carbonitrile;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(R)-1,3-oxazol-5-yl-(3-propan-2-yl-1,2-dihydrotriazol-5-yl)methyl]amino]quinoline-3-carbonitrile;5-[(S)-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]-(3-methyl-1,2-dihydrotriazol-5-yl)methyl]-2-methylisoquinolin-1-one;5-[(S)-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]-1-methylquinolin-2-one (PubChem CID 159014263) has the molecular formula C117H114Cl7F3N30O3 and a molecular weight of 2293.57 g/mol. Its IUPAC name is 8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-(2-chloro-3-pyridinyl)-(3-propan-2-yl-1,2-dihydrotriazol-5-yl)methyl]amino]quinoline-3-carbonitrile;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(R)-1,3-oxazol-5-yl-(3-propan-2-yl-1,2-dihydrotriazol-5-yl)methyl]amino]quinoline-3-carbonitrile;5-[(S)-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]-(3-methyl-1,2-dihydrotriazol-5-yl)methyl]-2-methylisoquinolin-1-one;5-[(S)-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]-1-methylquinolin-2-one.

Molecular Properties

• Compound Name: 8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-(2-chloro-3-pyridinyl)-(3-propan-2-yl-1,2-dihydrotriazol-5-yl)methyl]amino]quinoline-3-carbonitrile;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(R)-1,3-oxazol-5-yl-(3-propan-2-yl-1,2-dihydrotriazol-5-yl)methyl]amino]quinoline-3-carbonitrile;5-[(S)-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]-(3-methyl-1,2-dihydrotriazol-5-yl)methyl]-2-methylisoquinolin-1-one;5-[(S)-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]-1-methylquinolin-2-one
• PubChem CID: 159014263
• Molecular Formula: C117H114Cl7F3N30O3
• Molecular Weight: 2293.57 g/mol
• Exact Mass: 2288.75
• IUPAC Name: 8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-(2-chloro-3-pyridinyl)-(3-propan-2-yl-1,2-dihydrotriazol-5-yl)methyl]amino]quinoline-3-carbonitrile;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(R)-1,3-oxazol-5-yl-(3-propan-2-yl-1,2-dihydrotriazol-5-yl)methyl]amino]quinoline-3-carbonitrile;5-[(S)-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]-(3-methyl-1,2-dihydrotriazol-5-yl)methyl]-2-methylisoquinolin-1-one;5-[(S)-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]-1-methylquinolin-2-one
• SMILES: C#Cc1cnc2c(Cl)cc(N[C@H](C3=CN(C)NN3)c3cccc4c(=O)n(C)ccc34)cc2c1NCC(C)(C)C.C#Cc1cnc2c(Cl)cc(N[C@H](C3=CN(C4(C(F)(F)F)CC4)NN3)c3cccc4c3ccc(=O)n4C)cc2c1NCC(C)(C)C.Cc1ccc(Nc2c(C#N)cnc3c(Cl)cc(N[C@H](C4=CN(C(C)C)NN4)c4cccnc4Cl)cc23)cc1Cl.Cc1ccc(Nc2c(C#N)cnc3c(Cl)cc(N[C@H](C4=CN(C(C)C)NN4)c4cnco4)cc23)cc1Cl
• InChI: InChI=1S/C33H33ClF3N7O.C30H32ClN7O.C28H25Cl3N8.C26H24Cl2N8O/c1-6-19-16-38-29-23(28(19)39-18-31(2,3)4)14-20(15-24(29)34)40-30(22-8-7-9-26-21(22)10-11-27(45)43(26)5)25-17-44(42-41-25)32(12-13-32)33(35,36)37;1-7-18-15-32-27-23(26(18)33-17-30(2,3)4)13-19(14-24(27)31)34-28(25-16-38(6)36-35-25)21-9-8-10-22-20(21)11-12-37(5)29(22)39;1-15(2)39-14-24(37-38-39)27(20-5-4-8-33-28(20)31)36-19-9-21-25(35-18-7-6-16(3)22(29)10-18)17(12-32)13-34-26(21)23(30)11-19;1-14(2)36-12-22(34-35-36)26(23-11-30-13-37-23)33-18-6-19-24(32-17-5-4-15(3)20(27)7-17)16(9-29)10-31-25(19)21(28)8-18/h1,7-11,14-17,30,40-42H,12-13,18H2,2-5H3,(H,38,39);1,8-16,28,34-36H,17H2,2-6H3,(H,32,33);4-11,13-15,27,36-38H,1-3H3,(H,34,35);4-8,10-14,26,33-35H,1-3H3,(H,31,32)/t30-;28-;27-;26-/m0001/s1
• InChIKey: JSWQQJXMPAYRKG-GLOFZKHISA-N
• XLogP: 25.14
• TPSA: 387.50 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 33
• Rotatable Bonds: 27
• Heavy Atoms: 160
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2293.57
LogP ≤ 5	25.14
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'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-(3-chloro-4-methylanilino)-6-[[(S)-(2-chloro-3-pyridinyl)-(3-propan-2-yl-1,2-dihydrotriazol-5-yl)methyl]amino]quinoline-3-carbonitrile;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(R)-1,3-oxazol-5-yl-(3-propan-2-yl-1,2-dihydrotriazol-5-yl)methyl]amino]quinoline-3-carbonitrile;5-[(S)-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]-(3-methyl-1,2-dihydrotriazol-5-yl)methyl]-2-methylisoquinolin-1-one;5-[(S)-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]-1-methylquinolin-2-one?

The IUPAC name of 8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-(2-chloro-3-pyridinyl)-(3-propan-2-yl-1,2-dihydrotriazol-5-yl)methyl]amino]quinoline-3-carbonitrile;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(R)-1,3-oxazol-5-yl-(3-propan-2-yl-1,2-dihydrotriazol-5-yl)methyl]amino]quinoline-3-carbonitrile;5-[(S)-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]-(3-methyl-1,2-dihydrotriazol-5-yl)methyl]-2-methylisoquinolin-1-one;5-[(S)-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]-1-methylquinolin-2-one (CID 159014263) is 8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-(2-chloro-3-pyridinyl)-(3-propan-2-yl-1,2-dihydrotriazol-5-yl)methyl]amino]quinoline-3-carbonitrile;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(R)-1,3-oxazol-5-yl-(3-propan-2-yl-1,2-dihydrotriazol-5-yl)methyl]amino]quinoline-3-carbonitrile;5-[(S)-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]-(3-methyl-1,2-dihydrotriazol-5-yl)methyl]-2-methylisoquinolin-1-one;5-[(S)-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]-1-methylquinolin-2-one.

What is the SMILES notation for 8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-(2-chloro-3-pyridinyl)-(3-propan-2-yl-1,2-dihydrotriazol-5-yl)methyl]amino]quinoline-3-carbonitrile;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(R)-1,3-oxazol-5-yl-(3-propan-2-yl-1,2-dihydrotriazol-5-yl)methyl]amino]quinoline-3-carbonitrile;5-[(S)-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]-(3-methyl-1,2-dihydrotriazol-5-yl)methyl]-2-methylisoquinolin-1-one;5-[(S)-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]-1-methylquinolin-2-one?

The canonical SMILES for 8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-(2-chloro-3-pyridinyl)-(3-propan-2-yl-1,2-dihydrotriazol-5-yl)methyl]amino]quinoline-3-carbonitrile;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(R)-1,3-oxazol-5-yl-(3-propan-2-yl-1,2-dihydrotriazol-5-yl)methyl]amino]quinoline-3-carbonitrile;5-[(S)-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]-(3-methyl-1,2-dihydrotriazol-5-yl)methyl]-2-methylisoquinolin-1-one;5-[(S)-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]-1-methylquinolin-2-one is C#Cc1cnc2c(Cl)cc(N[C@H](C3=CN(C)NN3)c3cccc4c(=O)n(C)ccc34)cc2c1NCC(C)(C)C.C#Cc1cnc2c(Cl)cc(N[C@H](C3=CN(C4(C(F)(F)F)CC4)NN3)c3cccc4c3ccc(=O)n4C)cc2c1NCC(C)(C)C.Cc1ccc(Nc2c(C#N)cnc3c(Cl)cc(N[C@H](C4=CN(C(C)C)NN4)c4cccnc4Cl)cc23)cc1Cl.Cc1ccc(Nc2c(C#N)cnc3c(Cl)cc(N[C@H](C4=CN(C(C)C)NN4)c4cnco4)cc23)cc1Cl.

What is the InChIKey of 8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-(2-chloro-3-pyridinyl)-(3-propan-2-yl-1,2-dihydrotriazol-5-yl)methyl]amino]quinoline-3-carbonitrile;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(R)-1,3-oxazol-5-yl-(3-propan-2-yl-1,2-dihydrotriazol-5-yl)methyl]amino]quinoline-3-carbonitrile;5-[(S)-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]-(3-methyl-1,2-dihydrotriazol-5-yl)methyl]-2-methylisoquinolin-1-one;5-[(S)-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]-1-methylquinolin-2-one?

The InChIKey is JSWQQJXMPAYRKG-GLOFZKHISA-N. The full InChI is InChI=1S/C33H33ClF3N7O.C30H32ClN7O.C28H25Cl3N8.C26H24Cl2N8O/c1-6-19-16-38-29-23(28(19)39-18-31(2,3)4)14-20(15-24(29)34)40-30(22-8-7-9-26-21(22)10-11-27(45)43(26)5)25-17-44(42-41-25)32(12-13-32)33(35,36)37;1-7-18-15-32-27-23(26(18)33-17-30(2,3)4)13-19(14-24(27)31)34-28(25-16-38(6)36-35-25)21-9-8-10-22-20(21)11-12-37(5)29(22)39;1-15(2)39-14-24(37-38-39)27(20-5-4-8-33-28(20)31)36-19-9-21-25(35-18-7-6-16(3)22(29)10-18)17(12-32)13-34-26(21)23(30)11-19;1-14(2)36-12-22(34-35-36)26(23-11-30-13-37-23)33-18-6-19-24(32-17-5-4-15(3)20(27)7-17)16(9-29)10-31-25(19)21(28)8-18/h1,7-11,14-17,30,40-42H,12-13,18H2,2-5H3,(H,38,39);1,8-16,28,34-36H,17H2,2-6H3,(H,32,33);4-11,13-15,27,36-38H,1-3H3,(H,34,35);4-8,10-14,26,33-35H,1-3H3,(H,31,32)/t30-;28-;27-;26-/m0001/s1.

What are the key properties of 8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-(2-chloro-3-pyridinyl)-(3-propan-2-yl-1,2-dihydrotriazol-5-yl)methyl]amino]quinoline-3-carbonitrile;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(R)-1,3-oxazol-5-yl-(3-propan-2-yl-1,2-dihydrotriazol-5-yl)methyl]amino]quinoline-3-carbonitrile;5-[(S)-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]-(3-methyl-1,2-dihydrotriazol-5-yl)methyl]-2-methylisoquinolin-1-one;5-[(S)-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]-1-methylquinolin-2-one?

8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-(2-chloro-3-pyridinyl)-(3-propan-2-yl-1,2-dihydrotriazol-5-yl)methyl]amino]quinoline-3-carbonitrile;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(R)-1,3-oxazol-5-yl-(3-propan-2-yl-1,2-dihydrotriazol-5-yl)methyl]amino]quinoline-3-carbonitrile;5-[(S)-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]-(3-methyl-1,2-dihydrotriazol-5-yl)methyl]-2-methylisoquinolin-1-one;5-[(S)-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]-1-methylquinolin-2-one has a molecular weight of 2293.57 g/mol, XLogP of 25.14, 27 rotatable bonds, 16 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for 8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-(2-chloro-3-pyridinyl)-(3-propan-2-yl-1,2-dihydrotriazol-5-yl)methyl]amino]quinoline-3-carbonitrile;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(R)-1,3-oxazol-5-yl-(3-propan-2-yl-1,2-dihydrotriazol-5-yl)methyl]amino]quinoline-3-carbonitrile;5-[(S)-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]-(3-methyl-1,2-dihydrotriazol-5-yl)methyl]-2-methylisoquinolin-1-one;5-[(S)-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]-1-methylquinolin-2-one is sourced from PubChem (CID 159014263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).