6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(1,3-thiazol-4-yl)methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-(3-piperidin-4-yl-1,2-dihydrotriazol-5-yl)-(1,3-thiazol-4-yl)methyl]amino]quinoline-3-carbonitrile;6-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-3-ethynyl-4-[(2,2,3,3-tetramethylcyclopropyl)methylamino]quinoline-8-carbonitrile;3-ethynyl-6-[[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-(1-methylcyclopropyl)-1,2-dihydrotriazol-5-yl]methyl]amino]-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-8-carbonitrile

C123H127Cl4F7N34S2 — CID 159364554

About 6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(1,3-thiazol-4-yl)methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-(3-piperidin-4-yl-1,2-dihydrotriazol-5-yl)-(1,3-thiazol-4-yl)methyl]amino]quinoline-3-carbonitrile;6-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-3-ethynyl-4-[(2,2,3,3-tetramethylcyclopropyl)methylamino]quinoline-8-carbonitrile;3-ethynyl-6-[[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-(1-methylcyclopropyl)-1,2-dihydrotriazol-5-yl]methyl]amino]-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-8-carbonitrile

6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(1,3-thiazol-4-yl)methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-(3-piperidin-4-yl-1,2-dihydrotriazol-5-yl)-(1,3-thiazol-4-yl)methyl]amino]quinoline-3-carbonitrile;6-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-3-ethynyl-4-[(2,2,3,3-tetramethylcyclopropyl)methylamino]quinoline-8-carbonitrile;3-ethynyl-6-[[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-(1-methylcyclopropyl)-1,2-dihydrotriazol-5-yl]methyl]amino]-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-8-carbonitrile (PubChem CID 159364554) has the molecular formula C123H127Cl4F7N34S2 and a molecular weight of 2420.54 g/mol. Its IUPAC name is 6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(1,3-thiazol-4-yl)methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-(3-piperidin-4-yl-1,2-dihydrotriazol-5-yl)-(1,3-thiazol-4-yl)methyl]amino]quinoline-3-carbonitrile;6-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-3-ethynyl-4-[(2,2,3,3-tetramethylcyclopropyl)methylamino]quinoline-8-carbonitrile;3-ethynyl-6-[[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-(1-methylcyclopropyl)-1,2-dihydrotriazol-5-yl]methyl]amino]-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-8-carbonitrile.

Molecular Properties

• Compound Name: 6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(1,3-thiazol-4-yl)methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-(3-piperidin-4-yl-1,2-dihydrotriazol-5-yl)-(1,3-thiazol-4-yl)methyl]amino]quinoline-3-carbonitrile;6-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-3-ethynyl-4-[(2,2,3,3-tetramethylcyclopropyl)methylamino]quinoline-8-carbonitrile;3-ethynyl-6-[[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-(1-methylcyclopropyl)-1,2-dihydrotriazol-5-yl]methyl]amino]-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-8-carbonitrile
• PubChem CID: 159364554
• Molecular Formula: C123H127Cl4F7N34S2
• Molecular Weight: 2420.54 g/mol
• Exact Mass: 2416.91
• IUPAC Name: 6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(1,3-thiazol-4-yl)methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-(3-piperidin-4-yl-1,2-dihydrotriazol-5-yl)-(1,3-thiazol-4-yl)methyl]amino]quinoline-3-carbonitrile;6-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-3-ethynyl-4-[(2,2,3,3-tetramethylcyclopropyl)methylamino]quinoline-8-carbonitrile;3-ethynyl-6-[[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-(1-methylcyclopropyl)-1,2-dihydrotriazol-5-yl]methyl]amino]-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-8-carbonitrile
• SMILES: C#Cc1cnc2c(C#N)cc(N[C@H](C3=CN(C4(C(F)F)CC4)NN3)c3ccc(F)nc3C)cc2c1NCC1C(C)(C)C1(C)C.C#Cc1cnc2c(C#N)cc(N[C@H](C3=CN(C4(C)CC4)NN3)c3ccc(F)nc3C)cc2c1NCC(C)(C)C(F)(F)F.Cc1ccc(Nc2c(C#N)cnc3c(Cl)cc(N[C@H](C4=CN(C5CCN(C(C)(C)C)CC5)NN4)c4cscn4)cc23)cc1Cl.Cc1ccc(Nc2c(C#N)cnc3c(Cl)cc(N[C@H](C4=CN(C5CCNCC5)NN4)c4cscn4)cc23)cc1Cl
• InChI: InChI=1S/C33H35F3N8.C32H35Cl2N9S.C30H30F4N8.C28H27Cl2N9S/c1-7-19-15-38-28-20(14-37)12-21(13-23(28)27(19)39-16-25-31(3,4)32(25,5)6)41-29(22-8-9-26(34)40-18(22)2)24-17-44(43-42-24)33(10-11-33)30(35)36;1-19-5-6-21(12-25(19)33)38-29-20(14-35)15-36-30-24(29)11-22(13-26(30)34)39-31(28-17-44-18-37-28)27-16-43(41-40-27)23-7-9-42(10-8-23)32(2,3)4;1-6-18-14-36-26-19(13-35)11-20(12-22(26)25(18)37-16-28(3,4)30(32,33)34)39-27(21-7-8-24(31)38-17(21)2)23-15-42(41-40-23)29(5)9-10-29;1-16-2-3-18(9-22(16)29)35-26-17(11-31)12-33-27-21(26)8-19(10-23(27)30)36-28(25-14-40-15-34-25)24-13-39(38-37-24)20-4-6-32-7-5-20/h1,8-9,12-13,15,17,25,29-30,41-43H,10-11,16H2,2-6H3,(H,38,39);5-6,11-13,15-18,23,31,39-41H,7-10H2,1-4H3,(H,36,38);1,7-8,11-12,14-15,27,39-41H,9-10,16H2,2-5H3,(H,36,37);2-3,8-10,12-15,20,28,32,36-38H,4-7H2,1H3,(H,33,35)/t29-;31-;27-;28-/m0101/s1
• InChIKey: LIYQPBFWMHDOPJ-IBUBIZOBSA-N
• XLogP: 25.44
• TPSA: 418.99 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 36
• Rotatable Bonds: 31
• Heavy Atoms: 170
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2420.54
LogP ≤ 5	25.44
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	36

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]-(1,3-thiazol-4-yl)methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-(3-piperidin-4-yl-1,2-dihydrotriazol-5-yl)-(1,3-thiazol-4-yl)methyl]amino]quinoline-3-carbonitrile;6-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-3-ethynyl-4-[(2,2,3,3-tetramethylcyclopropyl)methylamino]quinoline-8-carbonitrile;3-ethynyl-6-[[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-(1-methylcyclopropyl)-1,2-dihydrotriazol-5-yl]methyl]amino]-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-8-carbonitrile?

The IUPAC name of 6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(1,3-thiazol-4-yl)methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-(3-piperidin-4-yl-1,2-dihydrotriazol-5-yl)-(1,3-thiazol-4-yl)methyl]amino]quinoline-3-carbonitrile;6-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-3-ethynyl-4-[(2,2,3,3-tetramethylcyclopropyl)methylamino]quinoline-8-carbonitrile;3-ethynyl-6-[[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-(1-methylcyclopropyl)-1,2-dihydrotriazol-5-yl]methyl]amino]-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-8-carbonitrile (CID 159364554) is 6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(1,3-thiazol-4-yl)methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-(3-piperidin-4-yl-1,2-dihydrotriazol-5-yl)-(1,3-thiazol-4-yl)methyl]amino]quinoline-3-carbonitrile;6-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-3-ethynyl-4-[(2,2,3,3-tetramethylcyclopropyl)methylamino]quinoline-8-carbonitrile;3-ethynyl-6-[[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-(1-methylcyclopropyl)-1,2-dihydrotriazol-5-yl]methyl]amino]-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-8-carbonitrile.

What is the SMILES notation for 6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(1,3-thiazol-4-yl)methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-(3-piperidin-4-yl-1,2-dihydrotriazol-5-yl)-(1,3-thiazol-4-yl)methyl]amino]quinoline-3-carbonitrile;6-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-3-ethynyl-4-[(2,2,3,3-tetramethylcyclopropyl)methylamino]quinoline-8-carbonitrile;3-ethynyl-6-[[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-(1-methylcyclopropyl)-1,2-dihydrotriazol-5-yl]methyl]amino]-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-8-carbonitrile?

The canonical SMILES for 6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(1,3-thiazol-4-yl)methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-(3-piperidin-4-yl-1,2-dihydrotriazol-5-yl)-(1,3-thiazol-4-yl)methyl]amino]quinoline-3-carbonitrile;6-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-3-ethynyl-4-[(2,2,3,3-tetramethylcyclopropyl)methylamino]quinoline-8-carbonitrile;3-ethynyl-6-[[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-(1-methylcyclopropyl)-1,2-dihydrotriazol-5-yl]methyl]amino]-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-8-carbonitrile is C#Cc1cnc2c(C#N)cc(N[C@H](C3=CN(C4(C(F)F)CC4)NN3)c3ccc(F)nc3C)cc2c1NCC1C(C)(C)C1(C)C.C#Cc1cnc2c(C#N)cc(N[C@H](C3=CN(C4(C)CC4)NN3)c3ccc(F)nc3C)cc2c1NCC(C)(C)C(F)(F)F.Cc1ccc(Nc2c(C#N)cnc3c(Cl)cc(N[C@H](C4=CN(C5CCN(C(C)(C)C)CC5)NN4)c4cscn4)cc23)cc1Cl.Cc1ccc(Nc2c(C#N)cnc3c(Cl)cc(N[C@H](C4=CN(C5CCNCC5)NN4)c4cscn4)cc23)cc1Cl.

What is the InChIKey of 6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(1,3-thiazol-4-yl)methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-(3-piperidin-4-yl-1,2-dihydrotriazol-5-yl)-(1,3-thiazol-4-yl)methyl]amino]quinoline-3-carbonitrile;6-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-3-ethynyl-4-[(2,2,3,3-tetramethylcyclopropyl)methylamino]quinoline-8-carbonitrile;3-ethynyl-6-[[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-(1-methylcyclopropyl)-1,2-dihydrotriazol-5-yl]methyl]amino]-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-8-carbonitrile?

The InChIKey is LIYQPBFWMHDOPJ-IBUBIZOBSA-N. The full InChI is InChI=1S/C33H35F3N8.C32H35Cl2N9S.C30H30F4N8.C28H27Cl2N9S/c1-7-19-15-38-28-20(14-37)12-21(13-23(28)27(19)39-16-25-31(3,4)32(25,5)6)41-29(22-8-9-26(34)40-18(22)2)24-17-44(43-42-24)33(10-11-33)30(35)36;1-19-5-6-21(12-25(19)33)38-29-20(14-35)15-36-30-24(29)11-22(13-26(30)34)39-31(28-17-44-18-37-28)27-16-43(41-40-27)23-7-9-42(10-8-23)32(2,3)4;1-6-18-14-36-26-19(13-35)11-20(12-22(26)25(18)37-16-28(3,4)30(32,33)34)39-27(21-7-8-24(31)38-17(21)2)23-15-42(41-40-23)29(5)9-10-29;1-16-2-3-18(9-22(16)29)35-26-17(11-31)12-33-27-21(26)8-19(10-23(27)30)36-28(25-14-40-15-34-25)24-13-39(38-37-24)20-4-6-32-7-5-20/h1,8-9,12-13,15,17,25,29-30,41-43H,10-11,16H2,2-6H3,(H,38,39);5-6,11-13,15-18,23,31,39-41H,7-10H2,1-4H3,(H,36,38);1,7-8,11-12,14-15,27,39-41H,9-10,16H2,2-5H3,(H,36,37);2-3,8-10,12-15,20,28,32,36-38H,4-7H2,1H3,(H,33,35)/t29-;31-;27-;28-/m0101/s1.

What are the key properties of 6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(1,3-thiazol-4-yl)methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-(3-piperidin-4-yl-1,2-dihydrotriazol-5-yl)-(1,3-thiazol-4-yl)methyl]amino]quinoline-3-carbonitrile;6-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-3-ethynyl-4-[(2,2,3,3-tetramethylcyclopropyl)methylamino]quinoline-8-carbonitrile;3-ethynyl-6-[[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-(1-methylcyclopropyl)-1,2-dihydrotriazol-5-yl]methyl]amino]-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-8-carbonitrile?

6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(1,3-thiazol-4-yl)methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-(3-piperidin-4-yl-1,2-dihydrotriazol-5-yl)-(1,3-thiazol-4-yl)methyl]amino]quinoline-3-carbonitrile;6-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-3-ethynyl-4-[(2,2,3,3-tetramethylcyclopropyl)methylamino]quinoline-8-carbonitrile;3-ethynyl-6-[[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-(1-methylcyclopropyl)-1,2-dihydrotriazol-5-yl]methyl]amino]-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-8-carbonitrile has a molecular weight of 2420.54 g/mol, XLogP of 25.44, 31 rotatable bonds, 17 hydrogen bond donors, and 36 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]-(1,3-thiazol-4-yl)methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-(3-piperidin-4-yl-1,2-dihydrotriazol-5-yl)-(1,3-thiazol-4-yl)methyl]amino]quinoline-3-carbonitrile;6-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-3-ethynyl-4-[(2,2,3,3-tetramethylcyclopropyl)methylamino]quinoline-8-carbonitrile;3-ethynyl-6-[[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-(1-methylcyclopropyl)-1,2-dihydrotriazol-5-yl]methyl]amino]-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-8-carbonitrile is sourced from PubChem (CID 159364554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).