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]-2H-isoquinolin-1-one;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-(2,6-dichloro-3-pyridinyl)-(3-propan-2-yl-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-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-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]-2-(difluoromethyl)isoquinolin-1-one

C122H113Cl10F5N30O2 — CID 160982299

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]-2H-isoquinolin-1-one;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-(2,6-dichloro-3-pyridinyl)-(3-propan-2-yl-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-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-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]-2-(difluoromethyl)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]-2H-isoquinolin-1-one;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-(2,6-dichloro-3-pyridinyl)-(3-propan-2-yl-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-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-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]-2-(difluoromethyl)isoquinolin-1-one (PubChem CID 160982299) has the molecular formula C122H113Cl10F5N30O2 and a molecular weight of 2480.97 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]-2H-isoquinolin-1-one;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-(2,6-dichloro-3-pyridinyl)-(3-propan-2-yl-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-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-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]-2-(difluoromethyl)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]-2H-isoquinolin-1-one;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-(2,6-dichloro-3-pyridinyl)-(3-propan-2-yl-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-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-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]-2-(difluoromethyl)isoquinolin-1-one
• PubChem CID: 160982299
• Molecular Formula: C122H113Cl10F5N30O2
• Molecular Weight: 2480.97 g/mol
• Exact Mass: 2474.65
• 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]-2H-isoquinolin-1-one;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-(2,6-dichloro-3-pyridinyl)-(3-propan-2-yl-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-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-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]-2-(difluoromethyl)isoquinolin-1-one
• SMILES: C#Cc1cnc2c(Cl)cc(N[C@H](C3=CN(C4(C(F)(F)F)CC4)NN3)c3cccc4c(=O)n(C(F)F)ccc34)cc2c1NCC(C)(C)C.C#Cc1cnc2c(Cl)cc(N[C@H](C3=CN(C45CC(C4)C5)NN3)c3cccc4c(=O)[nH]ccc34)cc2c1NCC(C)(C)C.Cc1ccc(Nc2c(C#N)cnc3c(Cl)cc(N[C@H](C4=CN(C(C)C)NN4)c4ccc(Cl)nc4Cl)cc23)cc1Cl.Cc1ccc(Nc2c(C#N)cnc3c(Cl)cc(N[C@H](C4=CN(C(C)C)NN4)c4cnc(Cl)cc4Cl)cc23)cc1Cl
• InChI: InChI=1S/C33H31ClF5N7O.C33H34ClN7O.2C28H24Cl4N8/c1-5-18-15-40-27-23(26(18)41-17-31(2,3)4)13-19(14-24(27)34)42-28(25-16-46(44-43-25)32(10-11-32)33(37,38)39)21-7-6-8-22-20(21)9-12-45(29(22)47)30(35)36;1-5-20-16-36-29-25(28(20)37-18-32(2,3)4)11-21(12-26(29)34)38-30(23-7-6-8-24-22(23)9-10-35-31(24)42)27-17-41(40-39-27)33-13-19(14-33)15-33;1-14(2)40-13-24(38-39-40)28(20-12-34-25(32)9-22(20)30)37-18-6-19-26(36-17-5-4-15(3)21(29)7-17)16(10-33)11-35-27(19)23(31)8-18;1-14(2)40-13-23(38-39-40)27(19-6-7-24(31)37-28(19)32)36-18-8-20-25(35-17-5-4-15(3)21(29)9-17)16(11-33)12-34-26(20)22(30)10-18/h1,6-9,12-16,28,30,42-44H,10-11,17H2,2-4H3,(H,40,41);1,6-12,16-17,19,30,38-40H,13-15,18H2,2-4H3,(H,35,42)(H,36,37);4-9,11-14,28,37-39H,1-3H3,(H,35,36);4-10,12-14,27,36,38-39H,1-3H3,(H,34,35)/t28-;19?,30-,33?;28-;27-/m0000/s1
• InChIKey: SZRDVJCWUYFQKW-YKEGWWHUSA-N
• XLogP: 29.28
• TPSA: 385.22 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 31
• Rotatable Bonds: 29
• Heavy Atoms: 169
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2480.97
LogP ≤ 5	29.28
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	31

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 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]-2H-isoquinolin-1-one;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-(2,6-dichloro-3-pyridinyl)-(3-propan-2-yl-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-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-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]-2-(difluoromethyl)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]-2H-isoquinolin-1-one;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-(2,6-dichloro-3-pyridinyl)-(3-propan-2-yl-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-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-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]-2-(difluoromethyl)isoquinolin-1-one (CID 160982299) 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]-2H-isoquinolin-1-one;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-(2,6-dichloro-3-pyridinyl)-(3-propan-2-yl-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-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-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]-2-(difluoromethyl)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]-2H-isoquinolin-1-one;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-(2,6-dichloro-3-pyridinyl)-(3-propan-2-yl-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-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-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]-2-(difluoromethyl)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]-2H-isoquinolin-1-one;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-(2,6-dichloro-3-pyridinyl)-(3-propan-2-yl-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-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-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]-2-(difluoromethyl)isoquinolin-1-one is C#Cc1cnc2c(Cl)cc(N[C@H](C3=CN(C4(C(F)(F)F)CC4)NN3)c3cccc4c(=O)n(C(F)F)ccc34)cc2c1NCC(C)(C)C.C#Cc1cnc2c(Cl)cc(N[C@H](C3=CN(C45CC(C4)C5)NN3)c3cccc4c(=O)[nH]ccc34)cc2c1NCC(C)(C)C.Cc1ccc(Nc2c(C#N)cnc3c(Cl)cc(N[C@H](C4=CN(C(C)C)NN4)c4ccc(Cl)nc4Cl)cc23)cc1Cl.Cc1ccc(Nc2c(C#N)cnc3c(Cl)cc(N[C@H](C4=CN(C(C)C)NN4)c4cnc(Cl)cc4Cl)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]-2H-isoquinolin-1-one;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-(2,6-dichloro-3-pyridinyl)-(3-propan-2-yl-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-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-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]-2-(difluoromethyl)isoquinolin-1-one?

The InChIKey is SZRDVJCWUYFQKW-YKEGWWHUSA-N. The full InChI is InChI=1S/C33H31ClF5N7O.C33H34ClN7O.2C28H24Cl4N8/c1-5-18-15-40-27-23(26(18)41-17-31(2,3)4)13-19(14-24(27)34)42-28(25-16-46(44-43-25)32(10-11-32)33(37,38)39)21-7-6-8-22-20(21)9-12-45(29(22)47)30(35)36;1-5-20-16-36-29-25(28(20)37-18-32(2,3)4)11-21(12-26(29)34)38-30(23-7-6-8-24-22(23)9-10-35-31(24)42)27-17-41(40-39-27)33-13-19(14-33)15-33;1-14(2)40-13-24(38-39-40)28(20-12-34-25(32)9-22(20)30)37-18-6-19-26(36-17-5-4-15(3)21(29)7-17)16(10-33)11-35-27(19)23(31)8-18;1-14(2)40-13-23(38-39-40)27(19-6-7-24(31)37-28(19)32)36-18-8-20-25(35-17-5-4-15(3)21(29)9-17)16(11-33)12-34-26(20)22(30)10-18/h1,6-9,12-16,28,30,42-44H,10-11,17H2,2-4H3,(H,40,41);1,6-12,16-17,19,30,38-40H,13-15,18H2,2-4H3,(H,35,42)(H,36,37);4-9,11-14,28,37-39H,1-3H3,(H,35,36);4-10,12-14,27,36,38-39H,1-3H3,(H,34,35)/t28-;19?,30-,33?;28-;27-/m0000/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]-2H-isoquinolin-1-one;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-(2,6-dichloro-3-pyridinyl)-(3-propan-2-yl-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-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-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]-2-(difluoromethyl)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]-2H-isoquinolin-1-one;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-(2,6-dichloro-3-pyridinyl)-(3-propan-2-yl-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-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-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]-2-(difluoromethyl)isoquinolin-1-one has a molecular weight of 2480.97 g/mol, XLogP of 29.28, 29 rotatable bonds, 17 hydrogen bond donors, and 31 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]-2H-isoquinolin-1-one;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-(2,6-dichloro-3-pyridinyl)-(3-propan-2-yl-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-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-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]-2-(difluoromethyl)isoquinolin-1-one is sourced from PubChem (CID 160982299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).