5-[(S)-[3-(1-bicyclo[1.1.1]pentanyl)-1,2-dihydrotriazol-5-yl]-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]methyl]-2-ethylisoquinolin-1-one;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(R)-2,3-dihydro-1H-triazol-4-yl(1,3-thiazol-5-yl)methyl]amino]quinoline-3-carbonitrile;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-(6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)-[3-(oxetan-3-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-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]-2-(2,2-difluoroethyl)isoquinolin-1-one

C124H121Cl6F5N30O3S2 — CID 160970862

About 5-[(S)-[3-(1-bicyclo[1.1.1]pentanyl)-1,2-dihydrotriazol-5-yl]-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]methyl]-2-ethylisoquinolin-1-one;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(R)-2,3-dihydro-1H-triazol-4-yl(1,3-thiazol-5-yl)methyl]amino]quinoline-3-carbonitrile;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-(6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)-[3-(oxetan-3-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-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]-2-(2,2-difluoroethyl)isoquinolin-1-one

5-[(S)-[3-(1-bicyclo[1.1.1]pentanyl)-1,2-dihydrotriazol-5-yl]-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]methyl]-2-ethylisoquinolin-1-one;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(R)-2,3-dihydro-1H-triazol-4-yl(1,3-thiazol-5-yl)methyl]amino]quinoline-3-carbonitrile;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-(6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)-[3-(oxetan-3-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-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]-2-(2,2-difluoroethyl)isoquinolin-1-one (PubChem CID 160970862) has the molecular formula C124H121Cl6F5N30O3S2 and a molecular weight of 2451.38 g/mol. Its IUPAC name is 5-[(S)-[3-(1-bicyclo[1.1.1]pentanyl)-1,2-dihydrotriazol-5-yl]-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]methyl]-2-ethylisoquinolin-1-one;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(R)-2,3-dihydro-1H-triazol-4-yl(1,3-thiazol-5-yl)methyl]amino]quinoline-3-carbonitrile;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-(6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)-[3-(oxetan-3-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-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]-2-(2,2-difluoroethyl)isoquinolin-1-one.

Molecular Properties

• Compound Name: 5-[(S)-[3-(1-bicyclo[1.1.1]pentanyl)-1,2-dihydrotriazol-5-yl]-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]methyl]-2-ethylisoquinolin-1-one;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(R)-2,3-dihydro-1H-triazol-4-yl(1,3-thiazol-5-yl)methyl]amino]quinoline-3-carbonitrile;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-(6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)-[3-(oxetan-3-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-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]-2-(2,2-difluoroethyl)isoquinolin-1-one
• PubChem CID: 160970862
• Molecular Formula: C124H121Cl6F5N30O3S2
• Molecular Weight: 2451.38 g/mol
• Exact Mass: 2446.77
• IUPAC Name: 5-[(S)-[3-(1-bicyclo[1.1.1]pentanyl)-1,2-dihydrotriazol-5-yl]-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]methyl]-2-ethylisoquinolin-1-one;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(R)-2,3-dihydro-1H-triazol-4-yl(1,3-thiazol-5-yl)methyl]amino]quinoline-3-carbonitrile;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-(6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)-[3-(oxetan-3-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-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]-2-(2,2-difluoroethyl)isoquinolin-1-one
• SMILES: C#Cc1cnc2c(Cl)cc(N[C@H](C3=CN(C4(C(F)(F)F)CC4)NN3)c3cccc4c(=O)n(CC(F)F)ccc34)cc2c1NCC(C)(C)C.C#Cc1cnc2c(Cl)cc(N[C@H](C3=CN(C45CC(C4)C5)NN3)c3cccc4c(=O)n(CC)ccc34)cc2c1NCC(C)(C)C.CCN1CCc2c([C@H](Nc3cc(Cl)c4ncc(C#N)c(Nc5ccc(C)c(Cl)c5)c4c3)C3=CN(C4COC4)NN3)csc2C1.Cc1ccc(Nc2c(C#N)cnc3c(Cl)cc(N[C@H](C4=CNNN4)c4cncs4)cc23)cc1Cl
• InChI: InChI=1S/C35H38ClN7O.C34H33ClF5N7O.C32H32Cl2N8OS.C23H18Cl2N8S/c1-6-22-18-37-31-27(30(22)38-20-34(3,4)5)13-23(14-28(31)36)39-32(29-19-43(41-40-29)35-15-21(16-35)17-35)25-9-8-10-26-24(25)11-12-42(7-2)33(26)44;1-5-19-15-41-29-24(28(19)42-18-32(2,3)4)13-20(14-25(29)35)43-30(26-16-47(45-44-26)33(10-11-33)34(38,39)40)22-7-6-8-23-21(22)9-12-46(31(23)48)17-27(36)37;1-3-41-7-6-23-25(17-44-29(23)14-41)32(28-13-42(40-39-28)22-15-43-16-22)38-21-8-24-30(37-20-5-4-18(2)26(33)9-20)19(11-35)12-36-31(24)27(34)10-21;1-12-2-3-14(5-17(12)24)30-21-13(7-26)8-28-22-16(21)4-15(6-18(22)25)31-23(19-9-29-33-32-19)20-10-27-11-34-20/h1,8-14,18-19,21,32,39-41H,7,15-17,20H2,2-5H3,(H,37,38);1,6-9,12-16,27,30,43-45H,10-11,17-18H2,2-4H3,(H,41,42);4-5,8-10,12-13,17,22,32,38-40H,3,6-7,14-16H2,1-2H3,(H,36,37);2-6,8-11,23,29,31-33H,1H3,(H,28,30)/t21?,32-,35?;30-;32-;23-/m0001/s1
• InChIKey: SYFRDPKPELIYRK-IKNGBEOUSA-N
• XLogP: 26.01
• TPSA: 382.73 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 35
• Rotatable Bonds: 31
• Heavy Atoms: 170
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2451.38
LogP ≤ 5	26.01
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[(S)-[3-(1-bicyclo[1.1.1]pentanyl)-1,2-dihydrotriazol-5-yl]-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]methyl]-2-ethylisoquinolin-1-one;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(R)-2,3-dihydro-1H-triazol-4-yl(1,3-thiazol-5-yl)methyl]amino]quinoline-3-carbonitrile;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-(6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)-[3-(oxetan-3-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-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]-2-(2,2-difluoroethyl)isoquinolin-1-one?

The IUPAC name of 5-[(S)-[3-(1-bicyclo[1.1.1]pentanyl)-1,2-dihydrotriazol-5-yl]-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]methyl]-2-ethylisoquinolin-1-one;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(R)-2,3-dihydro-1H-triazol-4-yl(1,3-thiazol-5-yl)methyl]amino]quinoline-3-carbonitrile;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-(6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)-[3-(oxetan-3-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-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]-2-(2,2-difluoroethyl)isoquinolin-1-one (CID 160970862) is 5-[(S)-[3-(1-bicyclo[1.1.1]pentanyl)-1,2-dihydrotriazol-5-yl]-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]methyl]-2-ethylisoquinolin-1-one;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(R)-2,3-dihydro-1H-triazol-4-yl(1,3-thiazol-5-yl)methyl]amino]quinoline-3-carbonitrile;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-(6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)-[3-(oxetan-3-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-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]-2-(2,2-difluoroethyl)isoquinolin-1-one.

What is the SMILES notation for 5-[(S)-[3-(1-bicyclo[1.1.1]pentanyl)-1,2-dihydrotriazol-5-yl]-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]methyl]-2-ethylisoquinolin-1-one;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(R)-2,3-dihydro-1H-triazol-4-yl(1,3-thiazol-5-yl)methyl]amino]quinoline-3-carbonitrile;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-(6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)-[3-(oxetan-3-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-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]-2-(2,2-difluoroethyl)isoquinolin-1-one?

The canonical SMILES for 5-[(S)-[3-(1-bicyclo[1.1.1]pentanyl)-1,2-dihydrotriazol-5-yl]-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]methyl]-2-ethylisoquinolin-1-one;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(R)-2,3-dihydro-1H-triazol-4-yl(1,3-thiazol-5-yl)methyl]amino]quinoline-3-carbonitrile;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-(6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)-[3-(oxetan-3-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-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]-2-(2,2-difluoroethyl)isoquinolin-1-one is C#Cc1cnc2c(Cl)cc(N[C@H](C3=CN(C4(C(F)(F)F)CC4)NN3)c3cccc4c(=O)n(CC(F)F)ccc34)cc2c1NCC(C)(C)C.C#Cc1cnc2c(Cl)cc(N[C@H](C3=CN(C45CC(C4)C5)NN3)c3cccc4c(=O)n(CC)ccc34)cc2c1NCC(C)(C)C.CCN1CCc2c([C@H](Nc3cc(Cl)c4ncc(C#N)c(Nc5ccc(C)c(Cl)c5)c4c3)C3=CN(C4COC4)NN3)csc2C1.Cc1ccc(Nc2c(C#N)cnc3c(Cl)cc(N[C@H](C4=CNNN4)c4cncs4)cc23)cc1Cl.

What is the InChIKey of 5-[(S)-[3-(1-bicyclo[1.1.1]pentanyl)-1,2-dihydrotriazol-5-yl]-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]methyl]-2-ethylisoquinolin-1-one;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(R)-2,3-dihydro-1H-triazol-4-yl(1,3-thiazol-5-yl)methyl]amino]quinoline-3-carbonitrile;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-(6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)-[3-(oxetan-3-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-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]-2-(2,2-difluoroethyl)isoquinolin-1-one?

The InChIKey is SYFRDPKPELIYRK-IKNGBEOUSA-N. The full InChI is InChI=1S/C35H38ClN7O.C34H33ClF5N7O.C32H32Cl2N8OS.C23H18Cl2N8S/c1-6-22-18-37-31-27(30(22)38-20-34(3,4)5)13-23(14-28(31)36)39-32(29-19-43(41-40-29)35-15-21(16-35)17-35)25-9-8-10-26-24(25)11-12-42(7-2)33(26)44;1-5-19-15-41-29-24(28(19)42-18-32(2,3)4)13-20(14-25(29)35)43-30(26-16-47(45-44-26)33(10-11-33)34(38,39)40)22-7-6-8-23-21(22)9-12-46(31(23)48)17-27(36)37;1-3-41-7-6-23-25(17-44-29(23)14-41)32(28-13-42(40-39-28)22-15-43-16-22)38-21-8-24-30(37-20-5-4-18(2)26(33)9-20)19(11-35)12-36-31(24)27(34)10-21;1-12-2-3-14(5-17(12)24)30-21-13(7-26)8-28-22-16(21)4-15(6-18(22)25)31-23(19-9-29-33-32-19)20-10-27-11-34-20/h1,8-14,18-19,21,32,39-41H,7,15-17,20H2,2-5H3,(H,37,38);1,6-9,12-16,27,30,43-45H,10-11,17-18H2,2-4H3,(H,41,42);4-5,8-10,12-13,17,22,32,38-40H,3,6-7,14-16H2,1-2H3,(H,36,37);2-6,8-11,23,29,31-33H,1H3,(H,28,30)/t21?,32-,35?;30-;32-;23-/m0001/s1.

What are the key properties of 5-[(S)-[3-(1-bicyclo[1.1.1]pentanyl)-1,2-dihydrotriazol-5-yl]-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]methyl]-2-ethylisoquinolin-1-one;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(R)-2,3-dihydro-1H-triazol-4-yl(1,3-thiazol-5-yl)methyl]amino]quinoline-3-carbonitrile;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-(6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)-[3-(oxetan-3-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-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]-2-(2,2-difluoroethyl)isoquinolin-1-one?

5-[(S)-[3-(1-bicyclo[1.1.1]pentanyl)-1,2-dihydrotriazol-5-yl]-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]methyl]-2-ethylisoquinolin-1-one;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(R)-2,3-dihydro-1H-triazol-4-yl(1,3-thiazol-5-yl)methyl]amino]quinoline-3-carbonitrile;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-(6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)-[3-(oxetan-3-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-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]-2-(2,2-difluoroethyl)isoquinolin-1-one has a molecular weight of 2451.38 g/mol, XLogP of 26.01, 31 rotatable bonds, 17 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(S)-[3-(1-bicyclo[1.1.1]pentanyl)-1,2-dihydrotriazol-5-yl]-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]methyl]-2-ethylisoquinolin-1-one;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(R)-2,3-dihydro-1H-triazol-4-yl(1,3-thiazol-5-yl)methyl]amino]quinoline-3-carbonitrile;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-(6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)-[3-(oxetan-3-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-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]-2-(2,2-difluoroethyl)isoquinolin-1-one is sourced from PubChem (CID 160970862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).