[5-[(S)-[[8-chloro-4-(3-chloro-4-methylanilino)-3-cyanoquinolin-6-yl]amino]-(2-methyl-3-pyridinyl)methyl]-1,2-dihydrotriazol-3-yl]methyl 2,2-dimethylpropanoate;[5-[(S)-[[8-chloro-4-(3-chloro-4-methylanilino)-3-cyanoquinolin-6-yl]amino]-(6-methyl-3-pyridinyl)methyl]-1,2-dihydrotriazol-3-yl]methyl 2,2-dimethylpropanoate;5-[(S)-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]-2H-isoquinolin-1-one;8-chloro-4-(2,2-dimethylpropylamino)-6-[[(S)-(6-fluoro-2-methyl-3-pyridinyl)-(3-spiro[2.2]pentan-2-yl-1,2-dihydrotriazol-5-yl)methyl]amino]quinoline-3-carbonitrile

C125H128Cl6F3N31O5 — CID 159030519

About [5-[(S)-[[8-chloro-4-(3-chloro-4-methylanilino)-3-cyanoquinolin-6-yl]amino]-(2-methyl-3-pyridinyl)methyl]-1,2-dihydrotriazol-3-yl]methyl 2,2-dimethylpropanoate;[5-[(S)-[[8-chloro-4-(3-chloro-4-methylanilino)-3-cyanoquinolin-6-yl]amino]-(6-methyl-3-pyridinyl)methyl]-1,2-dihydrotriazol-3-yl]methyl 2,2-dimethylpropanoate;5-[(S)-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]-2H-isoquinolin-1-one;8-chloro-4-(2,2-dimethylpropylamino)-6-[[(S)-(6-fluoro-2-methyl-3-pyridinyl)-(3-spiro[2.2]pentan-2-yl-1,2-dihydrotriazol-5-yl)methyl]amino]quinoline-3-carbonitrile

[5-[(S)-[[8-chloro-4-(3-chloro-4-methylanilino)-3-cyanoquinolin-6-yl]amino]-(2-methyl-3-pyridinyl)methyl]-1,2-dihydrotriazol-3-yl]methyl 2,2-dimethylpropanoate;[5-[(S)-[[8-chloro-4-(3-chloro-4-methylanilino)-3-cyanoquinolin-6-yl]amino]-(6-methyl-3-pyridinyl)methyl]-1,2-dihydrotriazol-3-yl]methyl 2,2-dimethylpropanoate;5-[(S)-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]-2H-isoquinolin-1-one;8-chloro-4-(2,2-dimethylpropylamino)-6-[[(S)-(6-fluoro-2-methyl-3-pyridinyl)-(3-spiro[2.2]pentan-2-yl-1,2-dihydrotriazol-5-yl)methyl]amino]quinoline-3-carbonitrile (PubChem CID 159030519) has the molecular formula C125H128Cl6F3N31O5 and a molecular weight of 2414.32 g/mol. Its IUPAC name is [5-[(S)-[[8-chloro-4-(3-chloro-4-methylanilino)-3-cyanoquinolin-6-yl]amino]-(2-methyl-3-pyridinyl)methyl]-1,2-dihydrotriazol-3-yl]methyl 2,2-dimethylpropanoate;[5-[(S)-[[8-chloro-4-(3-chloro-4-methylanilino)-3-cyanoquinolin-6-yl]amino]-(6-methyl-3-pyridinyl)methyl]-1,2-dihydrotriazol-3-yl]methyl 2,2-dimethylpropanoate;5-[(S)-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]-2H-isoquinolin-1-one;8-chloro-4-(2,2-dimethylpropylamino)-6-[[(S)-(6-fluoro-2-methyl-3-pyridinyl)-(3-spiro[2.2]pentan-2-yl-1,2-dihydrotriazol-5-yl)methyl]amino]quinoline-3-carbonitrile.

Molecular Properties

• Compound Name: [5-[(S)-[[8-chloro-4-(3-chloro-4-methylanilino)-3-cyanoquinolin-6-yl]amino]-(2-methyl-3-pyridinyl)methyl]-1,2-dihydrotriazol-3-yl]methyl 2,2-dimethylpropanoate;[5-[(S)-[[8-chloro-4-(3-chloro-4-methylanilino)-3-cyanoquinolin-6-yl]amino]-(6-methyl-3-pyridinyl)methyl]-1,2-dihydrotriazol-3-yl]methyl 2,2-dimethylpropanoate;5-[(S)-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]-2H-isoquinolin-1-one;8-chloro-4-(2,2-dimethylpropylamino)-6-[[(S)-(6-fluoro-2-methyl-3-pyridinyl)-(3-spiro[2.2]pentan-2-yl-1,2-dihydrotriazol-5-yl)methyl]amino]quinoline-3-carbonitrile
• PubChem CID: 159030519
• Molecular Formula: C125H128Cl6F3N31O5
• Molecular Weight: 2414.32 g/mol
• Exact Mass: 2409.88
• IUPAC Name: [5-[(S)-[[8-chloro-4-(3-chloro-4-methylanilino)-3-cyanoquinolin-6-yl]amino]-(2-methyl-3-pyridinyl)methyl]-1,2-dihydrotriazol-3-yl]methyl 2,2-dimethylpropanoate;[5-[(S)-[[8-chloro-4-(3-chloro-4-methylanilino)-3-cyanoquinolin-6-yl]amino]-(6-methyl-3-pyridinyl)methyl]-1,2-dihydrotriazol-3-yl]methyl 2,2-dimethylpropanoate;5-[(S)-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]-2H-isoquinolin-1-one;8-chloro-4-(2,2-dimethylpropylamino)-6-[[(S)-(6-fluoro-2-methyl-3-pyridinyl)-(3-spiro[2.2]pentan-2-yl-1,2-dihydrotriazol-5-yl)methyl]amino]quinoline-3-carbonitrile
• SMILES: C#Cc1cnc2c(Cl)cc(N[C@H](C3=CN(C4(C(F)F)CC4)NN3)c3cccc4c(=O)[nH]ccc34)cc2c1NCC(C)(C)C.Cc1ccc(Nc2c(C#N)cnc3c(Cl)cc(N[C@H](C4=CN(COC(=O)C(C)(C)C)NN4)c4cccnc4C)cc23)cc1Cl.Cc1ccc([C@H](Nc2cc(Cl)c3ncc(C#N)c(Nc4ccc(C)c(Cl)c4)c3c2)C2=CN(COC(=O)C(C)(C)C)NN2)cn1.Cc1nc(F)ccc1[C@H](Nc1cc(Cl)c2ncc(C#N)c(NCC(C)(C)C)c2c1)C1=CN(C2CC23CC3)NN1
• InChI: InChI=1S/2C32H32Cl2N8O2.C32H32ClF2N7O.C29H32ClFN8/c1-18-6-9-22(11-25(18)33)38-28-21(13-35)15-37-30-24(28)10-23(12-26(30)34)39-29(20-8-7-19(2)36-14-20)27-16-42(41-40-27)17-44-31(43)32(3,4)5;1-18-8-9-21(12-25(18)33)38-28-20(14-35)15-37-29-24(28)11-22(13-26(29)34)39-30(23-7-6-10-36-19(23)2)27-16-42(41-40-27)17-44-31(43)32(3,4)5;1-5-18-15-37-27-23(26(18)38-17-31(2,3)4)13-19(14-24(27)33)39-28(21-7-6-8-22-20(21)9-12-36-29(22)43)25-16-42(41-40-25)32(10-11-32)30(34)35;1-16-19(5-6-24(31)35-16)27(22-14-39(38-37-22)23-11-29(23)7-8-29)36-18-9-20-25(34-15-28(2,3)4)17(12-32)13-33-26(20)21(30)10-18/h6-12,14-16,29,39-41H,17H2,1-5H3,(H,37,38);6-13,15-16,30,39-41H,17H2,1-5H3,(H,37,38);1,6-9,12-16,28,30,39-41H,10-11,17H2,2-4H3,(H,36,43)(H,37,38);5-6,9-10,13-14,23,27,36-38H,7-8,11,15H2,1-4H3,(H,33,34)/t29-;30-;28-;23?,27-/m0000/s1
• InChIKey: JUVDIDUNWMBENS-LCZSRWGCSA-N
• XLogP: 26.29
• TPSA: 452.50 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	2414.32
LogP ≤ 5	26.29
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	35

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)-[[8-chloro-4-(3-chloro-4-methylanilino)-3-cyanoquinolin-6-yl]amino]-(2-methyl-3-pyridinyl)methyl]-1,2-dihydrotriazol-3-yl]methyl 2,2-dimethylpropanoate;[5-[(S)-[[8-chloro-4-(3-chloro-4-methylanilino)-3-cyanoquinolin-6-yl]amino]-(6-methyl-3-pyridinyl)methyl]-1,2-dihydrotriazol-3-yl]methyl 2,2-dimethylpropanoate;5-[(S)-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]-2H-isoquinolin-1-one;8-chloro-4-(2,2-dimethylpropylamino)-6-[[(S)-(6-fluoro-2-methyl-3-pyridinyl)-(3-spiro[2.2]pentan-2-yl-1,2-dihydrotriazol-5-yl)methyl]amino]quinoline-3-carbonitrile?

The IUPAC name of [5-[(S)-[[8-chloro-4-(3-chloro-4-methylanilino)-3-cyanoquinolin-6-yl]amino]-(2-methyl-3-pyridinyl)methyl]-1,2-dihydrotriazol-3-yl]methyl 2,2-dimethylpropanoate;[5-[(S)-[[8-chloro-4-(3-chloro-4-methylanilino)-3-cyanoquinolin-6-yl]amino]-(6-methyl-3-pyridinyl)methyl]-1,2-dihydrotriazol-3-yl]methyl 2,2-dimethylpropanoate;5-[(S)-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]-2H-isoquinolin-1-one;8-chloro-4-(2,2-dimethylpropylamino)-6-[[(S)-(6-fluoro-2-methyl-3-pyridinyl)-(3-spiro[2.2]pentan-2-yl-1,2-dihydrotriazol-5-yl)methyl]amino]quinoline-3-carbonitrile (CID 159030519) is [5-[(S)-[[8-chloro-4-(3-chloro-4-methylanilino)-3-cyanoquinolin-6-yl]amino]-(2-methyl-3-pyridinyl)methyl]-1,2-dihydrotriazol-3-yl]methyl 2,2-dimethylpropanoate;[5-[(S)-[[8-chloro-4-(3-chloro-4-methylanilino)-3-cyanoquinolin-6-yl]amino]-(6-methyl-3-pyridinyl)methyl]-1,2-dihydrotriazol-3-yl]methyl 2,2-dimethylpropanoate;5-[(S)-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]-2H-isoquinolin-1-one;8-chloro-4-(2,2-dimethylpropylamino)-6-[[(S)-(6-fluoro-2-methyl-3-pyridinyl)-(3-spiro[2.2]pentan-2-yl-1,2-dihydrotriazol-5-yl)methyl]amino]quinoline-3-carbonitrile.

What is the SMILES notation for [5-[(S)-[[8-chloro-4-(3-chloro-4-methylanilino)-3-cyanoquinolin-6-yl]amino]-(2-methyl-3-pyridinyl)methyl]-1,2-dihydrotriazol-3-yl]methyl 2,2-dimethylpropanoate;[5-[(S)-[[8-chloro-4-(3-chloro-4-methylanilino)-3-cyanoquinolin-6-yl]amino]-(6-methyl-3-pyridinyl)methyl]-1,2-dihydrotriazol-3-yl]methyl 2,2-dimethylpropanoate;5-[(S)-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]-2H-isoquinolin-1-one;8-chloro-4-(2,2-dimethylpropylamino)-6-[[(S)-(6-fluoro-2-methyl-3-pyridinyl)-(3-spiro[2.2]pentan-2-yl-1,2-dihydrotriazol-5-yl)methyl]amino]quinoline-3-carbonitrile?

The canonical SMILES for [5-[(S)-[[8-chloro-4-(3-chloro-4-methylanilino)-3-cyanoquinolin-6-yl]amino]-(2-methyl-3-pyridinyl)methyl]-1,2-dihydrotriazol-3-yl]methyl 2,2-dimethylpropanoate;[5-[(S)-[[8-chloro-4-(3-chloro-4-methylanilino)-3-cyanoquinolin-6-yl]amino]-(6-methyl-3-pyridinyl)methyl]-1,2-dihydrotriazol-3-yl]methyl 2,2-dimethylpropanoate;5-[(S)-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]-2H-isoquinolin-1-one;8-chloro-4-(2,2-dimethylpropylamino)-6-[[(S)-(6-fluoro-2-methyl-3-pyridinyl)-(3-spiro[2.2]pentan-2-yl-1,2-dihydrotriazol-5-yl)methyl]amino]quinoline-3-carbonitrile is C#Cc1cnc2c(Cl)cc(N[C@H](C3=CN(C4(C(F)F)CC4)NN3)c3cccc4c(=O)[nH]ccc34)cc2c1NCC(C)(C)C.Cc1ccc(Nc2c(C#N)cnc3c(Cl)cc(N[C@H](C4=CN(COC(=O)C(C)(C)C)NN4)c4cccnc4C)cc23)cc1Cl.Cc1ccc([C@H](Nc2cc(Cl)c3ncc(C#N)c(Nc4ccc(C)c(Cl)c4)c3c2)C2=CN(COC(=O)C(C)(C)C)NN2)cn1.Cc1nc(F)ccc1[C@H](Nc1cc(Cl)c2ncc(C#N)c(NCC(C)(C)C)c2c1)C1=CN(C2CC23CC3)NN1.

What is the InChIKey of [5-[(S)-[[8-chloro-4-(3-chloro-4-methylanilino)-3-cyanoquinolin-6-yl]amino]-(2-methyl-3-pyridinyl)methyl]-1,2-dihydrotriazol-3-yl]methyl 2,2-dimethylpropanoate;[5-[(S)-[[8-chloro-4-(3-chloro-4-methylanilino)-3-cyanoquinolin-6-yl]amino]-(6-methyl-3-pyridinyl)methyl]-1,2-dihydrotriazol-3-yl]methyl 2,2-dimethylpropanoate;5-[(S)-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]-2H-isoquinolin-1-one;8-chloro-4-(2,2-dimethylpropylamino)-6-[[(S)-(6-fluoro-2-methyl-3-pyridinyl)-(3-spiro[2.2]pentan-2-yl-1,2-dihydrotriazol-5-yl)methyl]amino]quinoline-3-carbonitrile?

The InChIKey is JUVDIDUNWMBENS-LCZSRWGCSA-N. The full InChI is InChI=1S/2C32H32Cl2N8O2.C32H32ClF2N7O.C29H32ClFN8/c1-18-6-9-22(11-25(18)33)38-28-21(13-35)15-37-30-24(28)10-23(12-26(30)34)39-29(20-8-7-19(2)36-14-20)27-16-42(41-40-27)17-44-31(43)32(3,4)5;1-18-8-9-21(12-25(18)33)38-28-20(14-35)15-37-29-24(28)11-22(13-26(29)34)39-30(23-7-6-10-36-19(23)2)27-16-42(41-40-27)17-44-31(43)32(3,4)5;1-5-18-15-37-27-23(26(18)38-17-31(2,3)4)13-19(14-24(27)33)39-28(21-7-6-8-22-20(21)9-12-36-29(22)43)25-16-42(41-40-25)32(10-11-32)30(34)35;1-16-19(5-6-24(31)35-16)27(22-14-39(38-37-22)23-11-29(23)7-8-29)36-18-9-20-25(34-15-28(2,3)4)17(12-32)13-33-26(20)21(30)10-18/h6-12,14-16,29,39-41H,17H2,1-5H3,(H,37,38);6-13,15-16,30,39-41H,17H2,1-5H3,(H,37,38);1,6-9,12-16,28,30,39-41H,10-11,17H2,2-4H3,(H,36,43)(H,37,38);5-6,9-10,13-14,23,27,36-38H,7-8,11,15H2,1-4H3,(H,33,34)/t29-;30-;28-;23?,27-/m0000/s1.

What are the key properties of [5-[(S)-[[8-chloro-4-(3-chloro-4-methylanilino)-3-cyanoquinolin-6-yl]amino]-(2-methyl-3-pyridinyl)methyl]-1,2-dihydrotriazol-3-yl]methyl 2,2-dimethylpropanoate;[5-[(S)-[[8-chloro-4-(3-chloro-4-methylanilino)-3-cyanoquinolin-6-yl]amino]-(6-methyl-3-pyridinyl)methyl]-1,2-dihydrotriazol-3-yl]methyl 2,2-dimethylpropanoate;5-[(S)-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]-2H-isoquinolin-1-one;8-chloro-4-(2,2-dimethylpropylamino)-6-[[(S)-(6-fluoro-2-methyl-3-pyridinyl)-(3-spiro[2.2]pentan-2-yl-1,2-dihydrotriazol-5-yl)methyl]amino]quinoline-3-carbonitrile?

[5-[(S)-[[8-chloro-4-(3-chloro-4-methylanilino)-3-cyanoquinolin-6-yl]amino]-(2-methyl-3-pyridinyl)methyl]-1,2-dihydrotriazol-3-yl]methyl 2,2-dimethylpropanoate;[5-[(S)-[[8-chloro-4-(3-chloro-4-methylanilino)-3-cyanoquinolin-6-yl]amino]-(6-methyl-3-pyridinyl)methyl]-1,2-dihydrotriazol-3-yl]methyl 2,2-dimethylpropanoate;5-[(S)-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]-2H-isoquinolin-1-one;8-chloro-4-(2,2-dimethylpropylamino)-6-[[(S)-(6-fluoro-2-methyl-3-pyridinyl)-(3-spiro[2.2]pentan-2-yl-1,2-dihydrotriazol-5-yl)methyl]amino]quinoline-3-carbonitrile has a molecular weight of 2414.32 g/mol, XLogP of 26.29, 31 rotatable bonds, 17 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[(S)-[[8-chloro-4-(3-chloro-4-methylanilino)-3-cyanoquinolin-6-yl]amino]-(2-methyl-3-pyridinyl)methyl]-1,2-dihydrotriazol-3-yl]methyl 2,2-dimethylpropanoate;[5-[(S)-[[8-chloro-4-(3-chloro-4-methylanilino)-3-cyanoquinolin-6-yl]amino]-(6-methyl-3-pyridinyl)methyl]-1,2-dihydrotriazol-3-yl]methyl 2,2-dimethylpropanoate;5-[(S)-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]-2H-isoquinolin-1-one;8-chloro-4-(2,2-dimethylpropylamino)-6-[[(S)-(6-fluoro-2-methyl-3-pyridinyl)-(3-spiro[2.2]pentan-2-yl-1,2-dihydrotriazol-5-yl)methyl]amino]quinoline-3-carbonitrile is sourced from PubChem (CID 159030519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).