8-chloro-4-(3-chloro-2-fluoro-4-methylanilino)-6-[[(S)-3,6-dihydro-2H-pyran-4-yl(2,3-dihydro-1H-triazol-4-yl)methyl]amino]quinoline-3-carbonitrile;2-[5-[(S)-[[8-chloro-3-ethynyl-4-[[(1R)-1-phenylpropyl]amino]quinolin-6-yl]amino]-pyridin-3-ylmethyl]-1,2-dihydrotriazol-3-yl]ethyl-diethyl-methylazanium;6-[[(S)-(8-cyanoquinolin-5-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile;4-(2,2-dimethylpropylamino)-3-ethynyl-6-[[(S)-[3-[(2S)-2-fluorocyclopropyl]-1,2-dihydrotriazol-5-yl]-isoquinolin-5-ylmethyl]amino]quinoline-8-carbonitrile

C126H125Cl3F5N32O+ — CID 158108266

About 8-chloro-4-(3-chloro-2-fluoro-4-methylanilino)-6-[[(S)-3,6-dihydro-2H-pyran-4-yl(2,3-dihydro-1H-triazol-4-yl)methyl]amino]quinoline-3-carbonitrile;2-[5-[(S)-[[8-chloro-3-ethynyl-4-[[(1R)-1-phenylpropyl]amino]quinolin-6-yl]amino]-pyridin-3-ylmethyl]-1,2-dihydrotriazol-3-yl]ethyl-diethyl-methylazanium;6-[[(S)-(8-cyanoquinolin-5-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile;4-(2,2-dimethylpropylamino)-3-ethynyl-6-[[(S)-[3-[(2S)-2-fluorocyclopropyl]-1,2-dihydrotriazol-5-yl]-isoquinolin-5-ylmethyl]amino]quinoline-8-carbonitrile

8-chloro-4-(3-chloro-2-fluoro-4-methylanilino)-6-[[(S)-3,6-dihydro-2H-pyran-4-yl(2,3-dihydro-1H-triazol-4-yl)methyl]amino]quinoline-3-carbonitrile;2-[5-[(S)-[[8-chloro-3-ethynyl-4-[[(1R)-1-phenylpropyl]amino]quinolin-6-yl]amino]-pyridin-3-ylmethyl]-1,2-dihydrotriazol-3-yl]ethyl-diethyl-methylazanium;6-[[(S)-(8-cyanoquinolin-5-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile;4-(2,2-dimethylpropylamino)-3-ethynyl-6-[[(S)-[3-[(2S)-2-fluorocyclopropyl]-1,2-dihydrotriazol-5-yl]-isoquinolin-5-ylmethyl]amino]quinoline-8-carbonitrile (PubChem CID 158108266) has the molecular formula C126H125Cl3F5N32O+ and a molecular weight of 2304.96 g/mol. Its IUPAC name is 8-chloro-4-(3-chloro-2-fluoro-4-methylanilino)-6-[[(S)-3,6-dihydro-2H-pyran-4-yl(2,3-dihydro-1H-triazol-4-yl)methyl]amino]quinoline-3-carbonitrile;2-[5-[(S)-[[8-chloro-3-ethynyl-4-[[(1R)-1-phenylpropyl]amino]quinolin-6-yl]amino]-pyridin-3-ylmethyl]-1,2-dihydrotriazol-3-yl]ethyl-diethyl-methylazanium;6-[[(S)-(8-cyanoquinolin-5-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile;4-(2,2-dimethylpropylamino)-3-ethynyl-6-[[(S)-[3-[(2S)-2-fluorocyclopropyl]-1,2-dihydrotriazol-5-yl]-isoquinolin-5-ylmethyl]amino]quinoline-8-carbonitrile.

Molecular Properties

• Compound Name: 8-chloro-4-(3-chloro-2-fluoro-4-methylanilino)-6-[[(S)-3,6-dihydro-2H-pyran-4-yl(2,3-dihydro-1H-triazol-4-yl)methyl]amino]quinoline-3-carbonitrile;2-[5-[(S)-[[8-chloro-3-ethynyl-4-[[(1R)-1-phenylpropyl]amino]quinolin-6-yl]amino]-pyridin-3-ylmethyl]-1,2-dihydrotriazol-3-yl]ethyl-diethyl-methylazanium;6-[[(S)-(8-cyanoquinolin-5-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile;4-(2,2-dimethylpropylamino)-3-ethynyl-6-[[(S)-[3-[(2S)-2-fluorocyclopropyl]-1,2-dihydrotriazol-5-yl]-isoquinolin-5-ylmethyl]amino]quinoline-8-carbonitrile
• PubChem CID: 158108266
• Molecular Formula: C126H125Cl3F5N32O+
• Molecular Weight: 2304.96 g/mol
• Exact Mass: 2301.97
• IUPAC Name: 8-chloro-4-(3-chloro-2-fluoro-4-methylanilino)-6-[[(S)-3,6-dihydro-2H-pyran-4-yl(2,3-dihydro-1H-triazol-4-yl)methyl]amino]quinoline-3-carbonitrile;2-[5-[(S)-[[8-chloro-3-ethynyl-4-[[(1R)-1-phenylpropyl]amino]quinolin-6-yl]amino]-pyridin-3-ylmethyl]-1,2-dihydrotriazol-3-yl]ethyl-diethyl-methylazanium;6-[[(S)-(8-cyanoquinolin-5-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile;4-(2,2-dimethylpropylamino)-3-ethynyl-6-[[(S)-[3-[(2S)-2-fluorocyclopropyl]-1,2-dihydrotriazol-5-yl]-isoquinolin-5-ylmethyl]amino]quinoline-8-carbonitrile
• SMILES: C#Cc1cnc2c(C#N)cc(N[C@H](C3=CN(C4(C(F)(F)F)CC4)NN3)c3ccc(C#N)c4ncccc34)cc2c1NCC(C)(C)C.C#Cc1cnc2c(C#N)cc(N[C@H](C3=CN(C4C[C@@H]4F)NN3)c3cccc4cnccc34)cc2c1NCC(C)(C)C.C#Cc1cnc2c(Cl)cc(N[C@H](C3=CN(CC[N+](C)(CC)CC)NN3)c3cccnc3)cc2c1N[C@H](CC)c1ccccc1.Cc1ccc(Nc2c(C#N)cnc3c(Cl)cc(N[C@@H](C4=CCOCC4)C4=CNNN4)cc23)c(F)c1Cl
• InChI: InChI=1S/C35H42ClN8.C34H30F3N9.C32H31FN8.C25H22Cl2FN7O/c1-6-25-23-38-35-29(33(25)40-31(7-2)26-14-11-10-12-15-26)20-28(21-30(35)36)39-34(27-16-13-17-37-22-27)32-24-43(42-41-32)18-19-44(5,8-3)9-4;1-5-20-17-41-30-22(16-39)13-23(14-26(30)28(20)42-19-32(2,3)4)43-31(25-9-8-21(15-38)29-24(25)7-6-12-40-29)27-18-46(45-44-27)33(10-11-33)34(35,36)37;1-5-19-16-36-30-21(14-34)11-22(12-25(30)29(19)37-18-32(2,3)4)38-31(27-17-41(40-39-27)28-13-26(28)33)24-8-6-7-20-15-35-10-9-23(20)24;1-13-2-3-19(22(28)21(13)27)33-23-15(10-29)11-30-25-17(23)8-16(9-18(25)26)32-24(20-12-31-35-34-20)14-4-6-36-7-5-14/h1,10-17,20-24,31,34,39,41-42H,7-9,18-19H2,2-5H3,(H,38,40);1,6-9,12-14,17-18,31,43-45H,10-11,19H2,2-4H3,(H,41,42);1,6-12,15-17,26,28,31,38-40H,13,18H2,2-4H3,(H,36,37);2-4,8-9,11-12,24,31-32,34-35H,5-7H2,1H3,(H,30,33)/q+1;;;/t31-,34+;31-;26-,28?,31-;24-/m1000/s1
• InChIKey: INMVDBORFHOKSN-VXJDXDMQSA-N
• XLogP: 23.72
• TPSA: 408.85 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 32
• Rotatable Bonds: 33
• Heavy Atoms: 167
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2304.96
LogP ≤ 5	23.72
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-chloro-4-(3-chloro-2-fluoro-4-methylanilino)-6-[[(S)-3,6-dihydro-2H-pyran-4-yl(2,3-dihydro-1H-triazol-4-yl)methyl]amino]quinoline-3-carbonitrile;2-[5-[(S)-[[8-chloro-3-ethynyl-4-[[(1R)-1-phenylpropyl]amino]quinolin-6-yl]amino]-pyridin-3-ylmethyl]-1,2-dihydrotriazol-3-yl]ethyl-diethyl-methylazanium;6-[[(S)-(8-cyanoquinolin-5-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile;4-(2,2-dimethylpropylamino)-3-ethynyl-6-[[(S)-[3-[(2S)-2-fluorocyclopropyl]-1,2-dihydrotriazol-5-yl]-isoquinolin-5-ylmethyl]amino]quinoline-8-carbonitrile?

The IUPAC name of 8-chloro-4-(3-chloro-2-fluoro-4-methylanilino)-6-[[(S)-3,6-dihydro-2H-pyran-4-yl(2,3-dihydro-1H-triazol-4-yl)methyl]amino]quinoline-3-carbonitrile;2-[5-[(S)-[[8-chloro-3-ethynyl-4-[[(1R)-1-phenylpropyl]amino]quinolin-6-yl]amino]-pyridin-3-ylmethyl]-1,2-dihydrotriazol-3-yl]ethyl-diethyl-methylazanium;6-[[(S)-(8-cyanoquinolin-5-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile;4-(2,2-dimethylpropylamino)-3-ethynyl-6-[[(S)-[3-[(2S)-2-fluorocyclopropyl]-1,2-dihydrotriazol-5-yl]-isoquinolin-5-ylmethyl]amino]quinoline-8-carbonitrile (CID 158108266) is 8-chloro-4-(3-chloro-2-fluoro-4-methylanilino)-6-[[(S)-3,6-dihydro-2H-pyran-4-yl(2,3-dihydro-1H-triazol-4-yl)methyl]amino]quinoline-3-carbonitrile;2-[5-[(S)-[[8-chloro-3-ethynyl-4-[[(1R)-1-phenylpropyl]amino]quinolin-6-yl]amino]-pyridin-3-ylmethyl]-1,2-dihydrotriazol-3-yl]ethyl-diethyl-methylazanium;6-[[(S)-(8-cyanoquinolin-5-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile;4-(2,2-dimethylpropylamino)-3-ethynyl-6-[[(S)-[3-[(2S)-2-fluorocyclopropyl]-1,2-dihydrotriazol-5-yl]-isoquinolin-5-ylmethyl]amino]quinoline-8-carbonitrile.

What is the SMILES notation for 8-chloro-4-(3-chloro-2-fluoro-4-methylanilino)-6-[[(S)-3,6-dihydro-2H-pyran-4-yl(2,3-dihydro-1H-triazol-4-yl)methyl]amino]quinoline-3-carbonitrile;2-[5-[(S)-[[8-chloro-3-ethynyl-4-[[(1R)-1-phenylpropyl]amino]quinolin-6-yl]amino]-pyridin-3-ylmethyl]-1,2-dihydrotriazol-3-yl]ethyl-diethyl-methylazanium;6-[[(S)-(8-cyanoquinolin-5-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile;4-(2,2-dimethylpropylamino)-3-ethynyl-6-[[(S)-[3-[(2S)-2-fluorocyclopropyl]-1,2-dihydrotriazol-5-yl]-isoquinolin-5-ylmethyl]amino]quinoline-8-carbonitrile?

The canonical SMILES for 8-chloro-4-(3-chloro-2-fluoro-4-methylanilino)-6-[[(S)-3,6-dihydro-2H-pyran-4-yl(2,3-dihydro-1H-triazol-4-yl)methyl]amino]quinoline-3-carbonitrile;2-[5-[(S)-[[8-chloro-3-ethynyl-4-[[(1R)-1-phenylpropyl]amino]quinolin-6-yl]amino]-pyridin-3-ylmethyl]-1,2-dihydrotriazol-3-yl]ethyl-diethyl-methylazanium;6-[[(S)-(8-cyanoquinolin-5-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile;4-(2,2-dimethylpropylamino)-3-ethynyl-6-[[(S)-[3-[(2S)-2-fluorocyclopropyl]-1,2-dihydrotriazol-5-yl]-isoquinolin-5-ylmethyl]amino]quinoline-8-carbonitrile is C#Cc1cnc2c(C#N)cc(N[C@H](C3=CN(C4(C(F)(F)F)CC4)NN3)c3ccc(C#N)c4ncccc34)cc2c1NCC(C)(C)C.C#Cc1cnc2c(C#N)cc(N[C@H](C3=CN(C4C[C@@H]4F)NN3)c3cccc4cnccc34)cc2c1NCC(C)(C)C.C#Cc1cnc2c(Cl)cc(N[C@H](C3=CN(CC[N+](C)(CC)CC)NN3)c3cccnc3)cc2c1N[C@H](CC)c1ccccc1.Cc1ccc(Nc2c(C#N)cnc3c(Cl)cc(N[C@@H](C4=CCOCC4)C4=CNNN4)cc23)c(F)c1Cl.

What is the InChIKey of 8-chloro-4-(3-chloro-2-fluoro-4-methylanilino)-6-[[(S)-3,6-dihydro-2H-pyran-4-yl(2,3-dihydro-1H-triazol-4-yl)methyl]amino]quinoline-3-carbonitrile;2-[5-[(S)-[[8-chloro-3-ethynyl-4-[[(1R)-1-phenylpropyl]amino]quinolin-6-yl]amino]-pyridin-3-ylmethyl]-1,2-dihydrotriazol-3-yl]ethyl-diethyl-methylazanium;6-[[(S)-(8-cyanoquinolin-5-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile;4-(2,2-dimethylpropylamino)-3-ethynyl-6-[[(S)-[3-[(2S)-2-fluorocyclopropyl]-1,2-dihydrotriazol-5-yl]-isoquinolin-5-ylmethyl]amino]quinoline-8-carbonitrile?

The InChIKey is INMVDBORFHOKSN-VXJDXDMQSA-N. The full InChI is InChI=1S/C35H42ClN8.C34H30F3N9.C32H31FN8.C25H22Cl2FN7O/c1-6-25-23-38-35-29(33(25)40-31(7-2)26-14-11-10-12-15-26)20-28(21-30(35)36)39-34(27-16-13-17-37-22-27)32-24-43(42-41-32)18-19-44(5,8-3)9-4;1-5-20-17-41-30-22(16-39)13-23(14-26(30)28(20)42-19-32(2,3)4)43-31(25-9-8-21(15-38)29-24(25)7-6-12-40-29)27-18-46(45-44-27)33(10-11-33)34(35,36)37;1-5-19-16-36-30-21(14-34)11-22(12-25(30)29(19)37-18-32(2,3)4)38-31(27-17-41(40-39-27)28-13-26(28)33)24-8-6-7-20-15-35-10-9-23(20)24;1-13-2-3-19(22(28)21(13)27)33-23-15(10-29)11-30-25-17(23)8-16(9-18(25)26)32-24(20-12-31-35-34-20)14-4-6-36-7-5-14/h1,10-17,20-24,31,34,39,41-42H,7-9,18-19H2,2-5H3,(H,38,40);1,6-9,12-14,17-18,31,43-45H,10-11,19H2,2-4H3,(H,41,42);1,6-12,15-17,26,28,31,38-40H,13,18H2,2-4H3,(H,36,37);2-4,8-9,11-12,24,31-32,34-35H,5-7H2,1H3,(H,30,33)/q+1;;;/t31-,34+;31-;26-,28?,31-;24-/m1000/s1.

What are the key properties of 8-chloro-4-(3-chloro-2-fluoro-4-methylanilino)-6-[[(S)-3,6-dihydro-2H-pyran-4-yl(2,3-dihydro-1H-triazol-4-yl)methyl]amino]quinoline-3-carbonitrile;2-[5-[(S)-[[8-chloro-3-ethynyl-4-[[(1R)-1-phenylpropyl]amino]quinolin-6-yl]amino]-pyridin-3-ylmethyl]-1,2-dihydrotriazol-3-yl]ethyl-diethyl-methylazanium;6-[[(S)-(8-cyanoquinolin-5-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile;4-(2,2-dimethylpropylamino)-3-ethynyl-6-[[(S)-[3-[(2S)-2-fluorocyclopropyl]-1,2-dihydrotriazol-5-yl]-isoquinolin-5-ylmethyl]amino]quinoline-8-carbonitrile?

8-chloro-4-(3-chloro-2-fluoro-4-methylanilino)-6-[[(S)-3,6-dihydro-2H-pyran-4-yl(2,3-dihydro-1H-triazol-4-yl)methyl]amino]quinoline-3-carbonitrile;2-[5-[(S)-[[8-chloro-3-ethynyl-4-[[(1R)-1-phenylpropyl]amino]quinolin-6-yl]amino]-pyridin-3-ylmethyl]-1,2-dihydrotriazol-3-yl]ethyl-diethyl-methylazanium;6-[[(S)-(8-cyanoquinolin-5-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile;4-(2,2-dimethylpropylamino)-3-ethynyl-6-[[(S)-[3-[(2S)-2-fluorocyclopropyl]-1,2-dihydrotriazol-5-yl]-isoquinolin-5-ylmethyl]amino]quinoline-8-carbonitrile has a molecular weight of 2304.96 g/mol, XLogP of 23.72, 33 rotatable bonds, 17 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for 8-chloro-4-(3-chloro-2-fluoro-4-methylanilino)-6-[[(S)-3,6-dihydro-2H-pyran-4-yl(2,3-dihydro-1H-triazol-4-yl)methyl]amino]quinoline-3-carbonitrile;2-[5-[(S)-[[8-chloro-3-ethynyl-4-[[(1R)-1-phenylpropyl]amino]quinolin-6-yl]amino]-pyridin-3-ylmethyl]-1,2-dihydrotriazol-3-yl]ethyl-diethyl-methylazanium;6-[[(S)-(8-cyanoquinolin-5-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile;4-(2,2-dimethylpropylamino)-3-ethynyl-6-[[(S)-[3-[(2S)-2-fluorocyclopropyl]-1,2-dihydrotriazol-5-yl]-isoquinolin-5-ylmethyl]amino]quinoline-8-carbonitrile is sourced from PubChem (CID 158108266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).