tert-butyl 4-[5-[(R)-[[8-chloro-4-(3-chloro-4-methylanilino)-3-cyanoquinolin-6-yl]amino]-(1,3-thiazol-5-yl)methyl]-1,2-dihydrotriazol-3-yl]piperidine-1-carboxylate;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-(6-chloro-3-pyridinyl)-(3-piperidin-4-yl-1,2-dihydrotriazol-5-yl)methyl]amino]quinoline-3-carbonitrile;6-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(1-oxo-2H-isoquinolin-5-yl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile;4-(2,2-dimethylpropylamino)-3-ethynyl-6-[[(S)-[1-oxo-2-(2,2,2-trifluoroethyl)isoquinolin-5-yl]-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-8-carbonitrile

C131H127Cl5F8N34O4S — CID 157053708

About tert-butyl 4-[5-[(R)-[[8-chloro-4-(3-chloro-4-methylanilino)-3-cyanoquinolin-6-yl]amino]-(1,3-thiazol-5-yl)methyl]-1,2-dihydrotriazol-3-yl]piperidine-1-carboxylate;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-(6-chloro-3-pyridinyl)-(3-piperidin-4-yl-1,2-dihydrotriazol-5-yl)methyl]amino]quinoline-3-carbonitrile;6-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(1-oxo-2H-isoquinolin-5-yl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile;4-(2,2-dimethylpropylamino)-3-ethynyl-6-[[(S)-[1-oxo-2-(2,2,2-trifluoroethyl)isoquinolin-5-yl]-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-8-carbonitrile

tert-butyl 4-[5-[(R)-[[8-chloro-4-(3-chloro-4-methylanilino)-3-cyanoquinolin-6-yl]amino]-(1,3-thiazol-5-yl)methyl]-1,2-dihydrotriazol-3-yl]piperidine-1-carboxylate;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-(6-chloro-3-pyridinyl)-(3-piperidin-4-yl-1,2-dihydrotriazol-5-yl)methyl]amino]quinoline-3-carbonitrile;6-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(1-oxo-2H-isoquinolin-5-yl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile;4-(2,2-dimethylpropylamino)-3-ethynyl-6-[[(S)-[1-oxo-2-(2,2,2-trifluoroethyl)isoquinolin-5-yl]-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-8-carbonitrile (PubChem CID 157053708) has the molecular formula C131H127Cl5F8N34O4S and a molecular weight of 2603.01 g/mol. Its IUPAC name is tert-butyl 4-[5-[(R)-[[8-chloro-4-(3-chloro-4-methylanilino)-3-cyanoquinolin-6-yl]amino]-(1,3-thiazol-5-yl)methyl]-1,2-dihydrotriazol-3-yl]piperidine-1-carboxylate;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-(6-chloro-3-pyridinyl)-(3-piperidin-4-yl-1,2-dihydrotriazol-5-yl)methyl]amino]quinoline-3-carbonitrile;6-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(1-oxo-2H-isoquinolin-5-yl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile;4-(2,2-dimethylpropylamino)-3-ethynyl-6-[[(S)-[1-oxo-2-(2,2,2-trifluoroethyl)isoquinolin-5-yl]-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-8-carbonitrile.

Molecular Properties

• Compound Name: tert-butyl 4-[5-[(R)-[[8-chloro-4-(3-chloro-4-methylanilino)-3-cyanoquinolin-6-yl]amino]-(1,3-thiazol-5-yl)methyl]-1,2-dihydrotriazol-3-yl]piperidine-1-carboxylate;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-(6-chloro-3-pyridinyl)-(3-piperidin-4-yl-1,2-dihydrotriazol-5-yl)methyl]amino]quinoline-3-carbonitrile;6-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(1-oxo-2H-isoquinolin-5-yl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile;4-(2,2-dimethylpropylamino)-3-ethynyl-6-[[(S)-[1-oxo-2-(2,2,2-trifluoroethyl)isoquinolin-5-yl]-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-8-carbonitrile
• PubChem CID: 157053708
• Molecular Formula: C131H127Cl5F8N34O4S
• Molecular Weight: 2603.01 g/mol
• Exact Mass: 2598.88
• IUPAC Name: tert-butyl 4-[5-[(R)-[[8-chloro-4-(3-chloro-4-methylanilino)-3-cyanoquinolin-6-yl]amino]-(1,3-thiazol-5-yl)methyl]-1,2-dihydrotriazol-3-yl]piperidine-1-carboxylate;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-(6-chloro-3-pyridinyl)-(3-piperidin-4-yl-1,2-dihydrotriazol-5-yl)methyl]amino]quinoline-3-carbonitrile;6-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(1-oxo-2H-isoquinolin-5-yl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile;4-(2,2-dimethylpropylamino)-3-ethynyl-6-[[(S)-[1-oxo-2-(2,2,2-trifluoroethyl)isoquinolin-5-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)c3cccc4c(=O)n(CC(F)(F)F)ccc34)cc2c1NCC(C)(C)C.C#Cc1cnc2c(C#N)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(C5CCN(C(=O)OC(C)(C)C)CC5)NN4)c4cncs4)cc23)cc1Cl.Cc1ccc(Nc2c(C#N)cnc3c(Cl)cc(N[C@H](C4=CN(C5CCNCC5)NN4)c4ccc(Cl)nc4)cc23)cc1Cl
• InChI: InChI=1S/C35H32F6N8O.C33H35Cl2N9O2S.C33H32F2N8O.C30H28Cl3N9/c1-5-20-16-43-29-21(15-42)13-22(14-26(29)28(20)44-18-32(2,3)4)45-30(27-17-49(47-46-27)33(10-11-33)35(39,40)41)24-7-6-8-25-23(24)9-12-48(31(25)50)19-34(36,37)38;1-19-5-6-21(12-25(19)34)39-29-20(14-36)15-38-30-24(29)11-22(13-26(30)35)40-31(28-16-37-18-47-28)27-17-44(42-41-27)23-7-9-43(10-8-23)32(45)46-33(2,3)4;1-5-19-16-38-28-20(15-36)13-21(14-25(28)27(19)39-18-32(2,3)4)40-29(23-7-6-8-24-22(23)9-12-37-30(24)44)26-17-43(42-41-26)33(10-11-33)31(34)35;1-17-2-4-20(11-24(17)31)38-28-19(13-34)15-37-30-23(28)10-21(12-25(30)32)39-29(18-3-5-27(33)36-14-18)26-16-42(41-40-26)22-6-8-35-9-7-22/h1,6-9,12-14,16-17,30,45-47H,10-11,18-19H2,2-4H3,(H,43,44);5-6,11-13,15-18,23,31,40-42H,7-10H2,1-4H3,(H,38,39);1,6-9,12-14,16-17,29,31,40-42H,10-11,18H2,2-4H3,(H,37,44)(H,38,39);2-5,10-12,14-16,22,29,35,39-41H,6-9H2,1H3,(H,37,38)/t30-;31-;2*29-/m0100/s1
• InChIKey: AAMQYPCHQRRKLH-LKGSOTTCSA-N
• XLogP: 26.57
• TPSA: 474.37 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 37
• Rotatable Bonds: 30
• Heavy Atoms: 183
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2603.01
LogP ≤ 5	26.57
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	37

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 tert-butyl 4-[5-[(R)-[[8-chloro-4-(3-chloro-4-methylanilino)-3-cyanoquinolin-6-yl]amino]-(1,3-thiazol-5-yl)methyl]-1,2-dihydrotriazol-3-yl]piperidine-1-carboxylate;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-(6-chloro-3-pyridinyl)-(3-piperidin-4-yl-1,2-dihydrotriazol-5-yl)methyl]amino]quinoline-3-carbonitrile;6-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(1-oxo-2H-isoquinolin-5-yl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile;4-(2,2-dimethylpropylamino)-3-ethynyl-6-[[(S)-[1-oxo-2-(2,2,2-trifluoroethyl)isoquinolin-5-yl]-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-8-carbonitrile?

The IUPAC name of tert-butyl 4-[5-[(R)-[[8-chloro-4-(3-chloro-4-methylanilino)-3-cyanoquinolin-6-yl]amino]-(1,3-thiazol-5-yl)methyl]-1,2-dihydrotriazol-3-yl]piperidine-1-carboxylate;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-(6-chloro-3-pyridinyl)-(3-piperidin-4-yl-1,2-dihydrotriazol-5-yl)methyl]amino]quinoline-3-carbonitrile;6-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(1-oxo-2H-isoquinolin-5-yl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile;4-(2,2-dimethylpropylamino)-3-ethynyl-6-[[(S)-[1-oxo-2-(2,2,2-trifluoroethyl)isoquinolin-5-yl]-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-8-carbonitrile (CID 157053708) is tert-butyl 4-[5-[(R)-[[8-chloro-4-(3-chloro-4-methylanilino)-3-cyanoquinolin-6-yl]amino]-(1,3-thiazol-5-yl)methyl]-1,2-dihydrotriazol-3-yl]piperidine-1-carboxylate;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-(6-chloro-3-pyridinyl)-(3-piperidin-4-yl-1,2-dihydrotriazol-5-yl)methyl]amino]quinoline-3-carbonitrile;6-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(1-oxo-2H-isoquinolin-5-yl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile;4-(2,2-dimethylpropylamino)-3-ethynyl-6-[[(S)-[1-oxo-2-(2,2,2-trifluoroethyl)isoquinolin-5-yl]-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-8-carbonitrile.

What is the SMILES notation for tert-butyl 4-[5-[(R)-[[8-chloro-4-(3-chloro-4-methylanilino)-3-cyanoquinolin-6-yl]amino]-(1,3-thiazol-5-yl)methyl]-1,2-dihydrotriazol-3-yl]piperidine-1-carboxylate;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-(6-chloro-3-pyridinyl)-(3-piperidin-4-yl-1,2-dihydrotriazol-5-yl)methyl]amino]quinoline-3-carbonitrile;6-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(1-oxo-2H-isoquinolin-5-yl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile;4-(2,2-dimethylpropylamino)-3-ethynyl-6-[[(S)-[1-oxo-2-(2,2,2-trifluoroethyl)isoquinolin-5-yl]-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-8-carbonitrile?

The canonical SMILES for tert-butyl 4-[5-[(R)-[[8-chloro-4-(3-chloro-4-methylanilino)-3-cyanoquinolin-6-yl]amino]-(1,3-thiazol-5-yl)methyl]-1,2-dihydrotriazol-3-yl]piperidine-1-carboxylate;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-(6-chloro-3-pyridinyl)-(3-piperidin-4-yl-1,2-dihydrotriazol-5-yl)methyl]amino]quinoline-3-carbonitrile;6-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(1-oxo-2H-isoquinolin-5-yl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile;4-(2,2-dimethylpropylamino)-3-ethynyl-6-[[(S)-[1-oxo-2-(2,2,2-trifluoroethyl)isoquinolin-5-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)c3cccc4c(=O)n(CC(F)(F)F)ccc34)cc2c1NCC(C)(C)C.C#Cc1cnc2c(C#N)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(C5CCN(C(=O)OC(C)(C)C)CC5)NN4)c4cncs4)cc23)cc1Cl.Cc1ccc(Nc2c(C#N)cnc3c(Cl)cc(N[C@H](C4=CN(C5CCNCC5)NN4)c4ccc(Cl)nc4)cc23)cc1Cl.

What is the InChIKey of tert-butyl 4-[5-[(R)-[[8-chloro-4-(3-chloro-4-methylanilino)-3-cyanoquinolin-6-yl]amino]-(1,3-thiazol-5-yl)methyl]-1,2-dihydrotriazol-3-yl]piperidine-1-carboxylate;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-(6-chloro-3-pyridinyl)-(3-piperidin-4-yl-1,2-dihydrotriazol-5-yl)methyl]amino]quinoline-3-carbonitrile;6-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(1-oxo-2H-isoquinolin-5-yl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile;4-(2,2-dimethylpropylamino)-3-ethynyl-6-[[(S)-[1-oxo-2-(2,2,2-trifluoroethyl)isoquinolin-5-yl]-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-8-carbonitrile?

The InChIKey is AAMQYPCHQRRKLH-LKGSOTTCSA-N. The full InChI is InChI=1S/C35H32F6N8O.C33H35Cl2N9O2S.C33H32F2N8O.C30H28Cl3N9/c1-5-20-16-43-29-21(15-42)13-22(14-26(29)28(20)44-18-32(2,3)4)45-30(27-17-49(47-46-27)33(10-11-33)35(39,40)41)24-7-6-8-25-23(24)9-12-48(31(25)50)19-34(36,37)38;1-19-5-6-21(12-25(19)34)39-29-20(14-36)15-38-30-24(29)11-22(13-26(30)35)40-31(28-16-37-18-47-28)27-17-44(42-41-27)23-7-9-43(10-8-23)32(45)46-33(2,3)4;1-5-19-16-38-28-20(15-36)13-21(14-25(28)27(19)39-18-32(2,3)4)40-29(23-7-6-8-24-22(23)9-12-37-30(24)44)26-17-43(42-41-26)33(10-11-33)31(34)35;1-17-2-4-20(11-24(17)31)38-28-19(13-34)15-37-30-23(28)10-21(12-25(30)32)39-29(18-3-5-27(33)36-14-18)26-16-42(41-40-26)22-6-8-35-9-7-22/h1,6-9,12-14,16-17,30,45-47H,10-11,18-19H2,2-4H3,(H,43,44);5-6,11-13,15-18,23,31,40-42H,7-10H2,1-4H3,(H,38,39);1,6-9,12-14,16-17,29,31,40-42H,10-11,18H2,2-4H3,(H,37,44)(H,38,39);2-5,10-12,14-16,22,29,35,39-41H,6-9H2,1H3,(H,37,38)/t30-;31-;2*29-/m0100/s1.

What are the key properties of tert-butyl 4-[5-[(R)-[[8-chloro-4-(3-chloro-4-methylanilino)-3-cyanoquinolin-6-yl]amino]-(1,3-thiazol-5-yl)methyl]-1,2-dihydrotriazol-3-yl]piperidine-1-carboxylate;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-(6-chloro-3-pyridinyl)-(3-piperidin-4-yl-1,2-dihydrotriazol-5-yl)methyl]amino]quinoline-3-carbonitrile;6-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(1-oxo-2H-isoquinolin-5-yl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile;4-(2,2-dimethylpropylamino)-3-ethynyl-6-[[(S)-[1-oxo-2-(2,2,2-trifluoroethyl)isoquinolin-5-yl]-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-8-carbonitrile?

tert-butyl 4-[5-[(R)-[[8-chloro-4-(3-chloro-4-methylanilino)-3-cyanoquinolin-6-yl]amino]-(1,3-thiazol-5-yl)methyl]-1,2-dihydrotriazol-3-yl]piperidine-1-carboxylate;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-(6-chloro-3-pyridinyl)-(3-piperidin-4-yl-1,2-dihydrotriazol-5-yl)methyl]amino]quinoline-3-carbonitrile;6-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(1-oxo-2H-isoquinolin-5-yl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile;4-(2,2-dimethylpropylamino)-3-ethynyl-6-[[(S)-[1-oxo-2-(2,2,2-trifluoroethyl)isoquinolin-5-yl]-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-8-carbonitrile has a molecular weight of 2603.01 g/mol, XLogP of 26.57, 30 rotatable bonds, 18 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[5-[(R)-[[8-chloro-4-(3-chloro-4-methylanilino)-3-cyanoquinolin-6-yl]amino]-(1,3-thiazol-5-yl)methyl]-1,2-dihydrotriazol-3-yl]piperidine-1-carboxylate;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-(6-chloro-3-pyridinyl)-(3-piperidin-4-yl-1,2-dihydrotriazol-5-yl)methyl]amino]quinoline-3-carbonitrile;6-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(1-oxo-2H-isoquinolin-5-yl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile;4-(2,2-dimethylpropylamino)-3-ethynyl-6-[[(S)-[1-oxo-2-(2,2,2-trifluoroethyl)isoquinolin-5-yl]-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-8-carbonitrile is sourced from PubChem (CID 157053708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).