8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-(2,6-dichloro-3-pyridinyl)-[3-(2-hydroxyethyl)-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-(4,6-dichloro-3-pyridinyl)-[3-(2-hydroxyethyl)-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile;6-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(1-methoxyisoquinolin-5-yl)methyl]amino]-3-ethynyl-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-8-carbonitrile;4-(2,2-dimethylpropylamino)-3-ethynyl-6-[[(S)-imidazo[1,2-a]pyridin-6-yl-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-8-carbonitrile

C119H105Cl8F8N33O3 — CID 162194332

About 8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-(2,6-dichloro-3-pyridinyl)-[3-(2-hydroxyethyl)-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-(4,6-dichloro-3-pyridinyl)-[3-(2-hydroxyethyl)-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile;6-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(1-methoxyisoquinolin-5-yl)methyl]amino]-3-ethynyl-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-8-carbonitrile;4-(2,2-dimethylpropylamino)-3-ethynyl-6-[[(S)-imidazo[1,2-a]pyridin-6-yl-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-8-carbonitrile

8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-(2,6-dichloro-3-pyridinyl)-[3-(2-hydroxyethyl)-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-(4,6-dichloro-3-pyridinyl)-[3-(2-hydroxyethyl)-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile;6-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(1-methoxyisoquinolin-5-yl)methyl]amino]-3-ethynyl-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-8-carbonitrile;4-(2,2-dimethylpropylamino)-3-ethynyl-6-[[(S)-imidazo[1,2-a]pyridin-6-yl-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-8-carbonitrile (PubChem CID 162194332) has the molecular formula C119H105Cl8F8N33O3 and a molecular weight of 2480.98 g/mol. Its IUPAC name is 8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-(2,6-dichloro-3-pyridinyl)-[3-(2-hydroxyethyl)-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-(4,6-dichloro-3-pyridinyl)-[3-(2-hydroxyethyl)-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile;6-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(1-methoxyisoquinolin-5-yl)methyl]amino]-3-ethynyl-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-8-carbonitrile;4-(2,2-dimethylpropylamino)-3-ethynyl-6-[[(S)-imidazo[1,2-a]pyridin-6-yl-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-8-carbonitrile.

Molecular Properties

• Compound Name: 8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-(2,6-dichloro-3-pyridinyl)-[3-(2-hydroxyethyl)-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-(4,6-dichloro-3-pyridinyl)-[3-(2-hydroxyethyl)-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile;6-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(1-methoxyisoquinolin-5-yl)methyl]amino]-3-ethynyl-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-8-carbonitrile;4-(2,2-dimethylpropylamino)-3-ethynyl-6-[[(S)-imidazo[1,2-a]pyridin-6-yl-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-8-carbonitrile
• PubChem CID: 162194332
• Molecular Formula: C119H105Cl8F8N33O3
• Molecular Weight: 2480.98 g/mol
• Exact Mass: 2475.65
• IUPAC Name: 8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-(2,6-dichloro-3-pyridinyl)-[3-(2-hydroxyethyl)-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-(4,6-dichloro-3-pyridinyl)-[3-(2-hydroxyethyl)-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile;6-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(1-methoxyisoquinolin-5-yl)methyl]amino]-3-ethynyl-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-8-carbonitrile;4-(2,2-dimethylpropylamino)-3-ethynyl-6-[[(S)-imidazo[1,2-a]pyridin-6-yl-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-8-carbonitrile
• SMILES: C#Cc1cnc2c(C#N)cc(N[C@H](C3=CN(C4(C(F)(F)F)CC4)NN3)c3ccc4nccn4c3)cc2c1NCC(C)(C)C.C#Cc1cnc2c(C#N)cc(N[C@H](C3=CN(C4(C(F)F)CC4)NN3)c3cccc4c(OC)nccc34)cc2c1NCC(C)(C)C(F)(F)F.Cc1ccc(Nc2c(C#N)cnc3c(Cl)cc(N[C@H](C4=CN(CCO)NN4)c4ccc(Cl)nc4Cl)cc23)cc1Cl.Cc1ccc(Nc2c(C#N)cnc3c(Cl)cc(N[C@H](C4=CN(CCO)NN4)c4cnc(Cl)cc4Cl)cc23)cc1Cl
• InChI: InChI=1S/C34H31F5N8O.C31H30F3N9.2C27H22Cl4N8O/c1-5-19-16-42-28-20(15-40)13-21(14-25(28)27(19)43-18-32(2,3)34(37,38)39)44-29(26-17-47(46-45-26)33(10-11-33)31(35)36)23-7-6-8-24-22(23)9-12-41-30(24)48-4;1-5-19-15-37-27-21(14-35)12-22(13-23(27)26(19)38-18-29(2,3)4)39-28(20-6-7-25-36-10-11-42(25)16-20)24-17-43(41-40-24)30(8-9-30)31(32,33)34;1-14-2-3-16(7-20(14)28)35-25-15(10-32)11-34-26-18(25)6-17(8-22(26)30)36-27(19-12-33-24(31)9-21(19)29)23-13-39(4-5-40)38-37-23;1-14-2-3-16(9-20(14)28)34-24-15(11-32)12-33-25-19(24)8-17(10-21(25)29)35-26(18-4-5-23(30)36-27(18)31)22-13-39(6-7-40)38-37-22/h1,6-9,12-14,16-17,29,31,44-46H,10-11,18H2,2-4H3,(H,42,43);1,6-7,10-13,15-17,28,39-41H,8-9,18H2,2-4H3,(H,37,38);2-3,6-9,11-13,27,36-38,40H,4-5H2,1H3,(H,34,35);2-5,8-10,12-13,26,35,37-38,40H,6-7H2,1H3,(H,33,34)/t29-;28-;27-;26-/m0000/s1
• InChIKey: ZQSWQRHYXDJUEQ-QURWHIHISA-N
• XLogP: 25.33
• TPSA: 457.82 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 36
• Rotatable Bonds: 33
• Heavy Atoms: 171
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2480.98
LogP ≤ 5	25.33
H-Bond Donors ≤ 5	18
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 8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-(2,6-dichloro-3-pyridinyl)-[3-(2-hydroxyethyl)-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-(4,6-dichloro-3-pyridinyl)-[3-(2-hydroxyethyl)-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile;6-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(1-methoxyisoquinolin-5-yl)methyl]amino]-3-ethynyl-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-8-carbonitrile;4-(2,2-dimethylpropylamino)-3-ethynyl-6-[[(S)-imidazo[1,2-a]pyridin-6-yl-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-8-carbonitrile?

The IUPAC name of 8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-(2,6-dichloro-3-pyridinyl)-[3-(2-hydroxyethyl)-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-(4,6-dichloro-3-pyridinyl)-[3-(2-hydroxyethyl)-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile;6-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(1-methoxyisoquinolin-5-yl)methyl]amino]-3-ethynyl-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-8-carbonitrile;4-(2,2-dimethylpropylamino)-3-ethynyl-6-[[(S)-imidazo[1,2-a]pyridin-6-yl-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-8-carbonitrile (CID 162194332) is 8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-(2,6-dichloro-3-pyridinyl)-[3-(2-hydroxyethyl)-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-(4,6-dichloro-3-pyridinyl)-[3-(2-hydroxyethyl)-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile;6-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(1-methoxyisoquinolin-5-yl)methyl]amino]-3-ethynyl-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-8-carbonitrile;4-(2,2-dimethylpropylamino)-3-ethynyl-6-[[(S)-imidazo[1,2-a]pyridin-6-yl-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-8-carbonitrile.

What is the SMILES notation for 8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-(2,6-dichloro-3-pyridinyl)-[3-(2-hydroxyethyl)-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-(4,6-dichloro-3-pyridinyl)-[3-(2-hydroxyethyl)-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile;6-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(1-methoxyisoquinolin-5-yl)methyl]amino]-3-ethynyl-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-8-carbonitrile;4-(2,2-dimethylpropylamino)-3-ethynyl-6-[[(S)-imidazo[1,2-a]pyridin-6-yl-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-8-carbonitrile?

The canonical SMILES for 8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-(2,6-dichloro-3-pyridinyl)-[3-(2-hydroxyethyl)-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-(4,6-dichloro-3-pyridinyl)-[3-(2-hydroxyethyl)-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile;6-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(1-methoxyisoquinolin-5-yl)methyl]amino]-3-ethynyl-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-8-carbonitrile;4-(2,2-dimethylpropylamino)-3-ethynyl-6-[[(S)-imidazo[1,2-a]pyridin-6-yl-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-8-carbonitrile is C#Cc1cnc2c(C#N)cc(N[C@H](C3=CN(C4(C(F)(F)F)CC4)NN3)c3ccc4nccn4c3)cc2c1NCC(C)(C)C.C#Cc1cnc2c(C#N)cc(N[C@H](C3=CN(C4(C(F)F)CC4)NN3)c3cccc4c(OC)nccc34)cc2c1NCC(C)(C)C(F)(F)F.Cc1ccc(Nc2c(C#N)cnc3c(Cl)cc(N[C@H](C4=CN(CCO)NN4)c4ccc(Cl)nc4Cl)cc23)cc1Cl.Cc1ccc(Nc2c(C#N)cnc3c(Cl)cc(N[C@H](C4=CN(CCO)NN4)c4cnc(Cl)cc4Cl)cc23)cc1Cl.

What is the InChIKey of 8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-(2,6-dichloro-3-pyridinyl)-[3-(2-hydroxyethyl)-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-(4,6-dichloro-3-pyridinyl)-[3-(2-hydroxyethyl)-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile;6-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(1-methoxyisoquinolin-5-yl)methyl]amino]-3-ethynyl-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-8-carbonitrile;4-(2,2-dimethylpropylamino)-3-ethynyl-6-[[(S)-imidazo[1,2-a]pyridin-6-yl-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-8-carbonitrile?

The InChIKey is ZQSWQRHYXDJUEQ-QURWHIHISA-N. The full InChI is InChI=1S/C34H31F5N8O.C31H30F3N9.2C27H22Cl4N8O/c1-5-19-16-42-28-20(15-40)13-21(14-25(28)27(19)43-18-32(2,3)34(37,38)39)44-29(26-17-47(46-45-26)33(10-11-33)31(35)36)23-7-6-8-24-22(23)9-12-41-30(24)48-4;1-5-19-15-37-27-21(14-35)12-22(13-23(27)26(19)38-18-29(2,3)4)39-28(20-6-7-25-36-10-11-42(25)16-20)24-17-43(41-40-24)30(8-9-30)31(32,33)34;1-14-2-3-16(7-20(14)28)35-25-15(10-32)11-34-26-18(25)6-17(8-22(26)30)36-27(19-12-33-24(31)9-21(19)29)23-13-39(4-5-40)38-37-23;1-14-2-3-16(9-20(14)28)34-24-15(11-32)12-33-25-19(24)8-17(10-21(25)29)35-26(18-4-5-23(30)36-27(18)31)22-13-39(6-7-40)38-37-22/h1,6-9,12-14,16-17,29,31,44-46H,10-11,18H2,2-4H3,(H,42,43);1,6-7,10-13,15-17,28,39-41H,8-9,18H2,2-4H3,(H,37,38);2-3,6-9,11-13,27,36-38,40H,4-5H2,1H3,(H,34,35);2-5,8-10,12-13,26,35,37-38,40H,6-7H2,1H3,(H,33,34)/t29-;28-;27-;26-/m0000/s1.

What are the key properties of 8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-(2,6-dichloro-3-pyridinyl)-[3-(2-hydroxyethyl)-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-(4,6-dichloro-3-pyridinyl)-[3-(2-hydroxyethyl)-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile;6-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(1-methoxyisoquinolin-5-yl)methyl]amino]-3-ethynyl-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-8-carbonitrile;4-(2,2-dimethylpropylamino)-3-ethynyl-6-[[(S)-imidazo[1,2-a]pyridin-6-yl-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-8-carbonitrile?

8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-(2,6-dichloro-3-pyridinyl)-[3-(2-hydroxyethyl)-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-(4,6-dichloro-3-pyridinyl)-[3-(2-hydroxyethyl)-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile;6-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(1-methoxyisoquinolin-5-yl)methyl]amino]-3-ethynyl-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-8-carbonitrile;4-(2,2-dimethylpropylamino)-3-ethynyl-6-[[(S)-imidazo[1,2-a]pyridin-6-yl-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-8-carbonitrile has a molecular weight of 2480.98 g/mol, XLogP of 25.33, 33 rotatable bonds, 18 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for 8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-(2,6-dichloro-3-pyridinyl)-[3-(2-hydroxyethyl)-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-(4,6-dichloro-3-pyridinyl)-[3-(2-hydroxyethyl)-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile;6-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(1-methoxyisoquinolin-5-yl)methyl]amino]-3-ethynyl-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-8-carbonitrile;4-(2,2-dimethylpropylamino)-3-ethynyl-6-[[(S)-imidazo[1,2-a]pyridin-6-yl-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-8-carbonitrile is sourced from PubChem (CID 162194332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).