tert-butyl 4-[5-[(R)-[[8-chloro-4-(3-chloro-4-methylanilino)-3-cyanoquinolin-6-yl]amino]-(3-methyl-1,2-dihydrotriazol-5-yl)methyl]-1,2-dihydrotriazol-3-yl]piperidine-1-carboxylate;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(R)-(3-methyl-1,2-dihydrotriazol-5-yl)-(3-piperidin-4-yl-1,2-dihydrotriazol-5-yl)methyl]amino]quinoline-3-carbonitrile;6-[[(S)-[2-(difluoromethyl)-1-oxoisoquinolin-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)-(1-methyl-2-oxoquinolin-5-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-8-carbonitrile

C129H134Cl4F8N38O4 — CID 159511232

About tert-butyl 4-[5-[(R)-[[8-chloro-4-(3-chloro-4-methylanilino)-3-cyanoquinolin-6-yl]amino]-(3-methyl-1,2-dihydrotriazol-5-yl)methyl]-1,2-dihydrotriazol-3-yl]piperidine-1-carboxylate;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(R)-(3-methyl-1,2-dihydrotriazol-5-yl)-(3-piperidin-4-yl-1,2-dihydrotriazol-5-yl)methyl]amino]quinoline-3-carbonitrile;6-[[(S)-[2-(difluoromethyl)-1-oxoisoquinolin-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)-(1-methyl-2-oxoquinolin-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]-(3-methyl-1,2-dihydrotriazol-5-yl)methyl]-1,2-dihydrotriazol-3-yl]piperidine-1-carboxylate;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(R)-(3-methyl-1,2-dihydrotriazol-5-yl)-(3-piperidin-4-yl-1,2-dihydrotriazol-5-yl)methyl]amino]quinoline-3-carbonitrile;6-[[(S)-[2-(difluoromethyl)-1-oxoisoquinolin-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)-(1-methyl-2-oxoquinolin-5-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-8-carbonitrile (PubChem CID 159511232) has the molecular formula C129H134Cl4F8N38O4 and a molecular weight of 2574.55 g/mol. Its IUPAC name is tert-butyl 4-[5-[(R)-[[8-chloro-4-(3-chloro-4-methylanilino)-3-cyanoquinolin-6-yl]amino]-(3-methyl-1,2-dihydrotriazol-5-yl)methyl]-1,2-dihydrotriazol-3-yl]piperidine-1-carboxylate;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(R)-(3-methyl-1,2-dihydrotriazol-5-yl)-(3-piperidin-4-yl-1,2-dihydrotriazol-5-yl)methyl]amino]quinoline-3-carbonitrile;6-[[(S)-[2-(difluoromethyl)-1-oxoisoquinolin-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)-(1-methyl-2-oxoquinolin-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]-(3-methyl-1,2-dihydrotriazol-5-yl)methyl]-1,2-dihydrotriazol-3-yl]piperidine-1-carboxylate;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(R)-(3-methyl-1,2-dihydrotriazol-5-yl)-(3-piperidin-4-yl-1,2-dihydrotriazol-5-yl)methyl]amino]quinoline-3-carbonitrile;6-[[(S)-[2-(difluoromethyl)-1-oxoisoquinolin-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)-(1-methyl-2-oxoquinolin-5-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-8-carbonitrile
• PubChem CID: 159511232
• Molecular Formula: C129H134Cl4F8N38O4
• Molecular Weight: 2574.55 g/mol
• Exact Mass: 2571.01
• IUPAC Name: tert-butyl 4-[5-[(R)-[[8-chloro-4-(3-chloro-4-methylanilino)-3-cyanoquinolin-6-yl]amino]-(3-methyl-1,2-dihydrotriazol-5-yl)methyl]-1,2-dihydrotriazol-3-yl]piperidine-1-carboxylate;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(R)-(3-methyl-1,2-dihydrotriazol-5-yl)-(3-piperidin-4-yl-1,2-dihydrotriazol-5-yl)methyl]amino]quinoline-3-carbonitrile;6-[[(S)-[2-(difluoromethyl)-1-oxoisoquinolin-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)-(1-methyl-2-oxoquinolin-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(C(F)F)ccc34)cc2c1NCC(C)(C)C.C#Cc1cnc2c(C#N)cc(N[C@H](C3=CN(C4(C(F)(F)F)CC4)NN3)c3cccc4c3ccc(=O)n4C)cc2c1NCC(C)(C)C.Cc1ccc(Nc2c(C#N)cnc3c(Cl)cc(N[C@H](C4=CN(C)NN4)C4=CN(C5CCN(C(=O)OC(C)(C)C)CC5)NN4)cc23)cc1Cl.Cc1ccc(Nc2c(C#N)cnc3c(Cl)cc(N[C@H](C4=CN(C)NN4)C4=CN(C5CCNCC5)NN4)cc23)cc1Cl
• InChI: InChI=1S/C34H31F5N8O.C34H33F3N8O.C33H39Cl2N11O2.C28H31Cl2N11/c1-5-19-16-41-28-20(15-40)13-21(14-25(28)27(19)42-18-32(2,3)4)43-29(26-17-47(45-44-26)33(10-11-33)34(37,38)39)23-7-6-8-24-22(23)9-12-46(30(24)48)31(35)36;1-6-20-17-39-30-21(16-38)14-22(15-25(30)29(20)40-19-32(2,3)4)41-31(24-8-7-9-27-23(24)10-11-28(46)44(27)5)26-18-45(43-42-26)33(12-13-33)34(35,36)37;1-19-6-7-21(13-25(19)34)38-29-20(15-36)16-37-30-24(29)12-22(14-26(30)35)39-31(27-17-44(5)42-40-27)28-18-46(43-41-28)23-8-10-45(11-9-23)32(47)48-33(2,3)4;1-16-3-4-18(10-22(16)29)34-26-17(12-31)13-33-27-21(26)9-19(11-23(27)30)35-28(24-14-40(2)38-36-24)25-15-41(39-37-25)20-5-7-32-8-6-20/h1,6-9,12-14,16-17,29,31,43-45H,10-11,18H2,2-4H3,(H,41,42);1,7-11,14-15,17-18,31,41-43H,12-13,19H2,2-5H3,(H,39,40);6-7,12-14,16-18,23,31,39-43H,8-11H2,1-5H3,(H,37,38);3-4,9-11,13-15,20,28,32,35-39H,5-8H2,1-2H3,(H,33,34)/t29-;2*31-;28-/m0011/s1
• InChIKey: MAPZOJSAFREWJU-QUBADIQASA-N
• XLogP: 22.05
• TPSA: 492.33 Ų
• H-Bond Donors: 21
• H-Bond Acceptors: 41
• Rotatable Bonds: 29
• Heavy Atoms: 183
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2574.55
LogP ≤ 5	22.05
H-Bond Donors ≤ 5	21
H-Bond Acceptors ≤ 10	41

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', '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]-(3-methyl-1,2-dihydrotriazol-5-yl)methyl]-1,2-dihydrotriazol-3-yl]piperidine-1-carboxylate;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(R)-(3-methyl-1,2-dihydrotriazol-5-yl)-(3-piperidin-4-yl-1,2-dihydrotriazol-5-yl)methyl]amino]quinoline-3-carbonitrile;6-[[(S)-[2-(difluoromethyl)-1-oxoisoquinolin-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)-(1-methyl-2-oxoquinolin-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]-(3-methyl-1,2-dihydrotriazol-5-yl)methyl]-1,2-dihydrotriazol-3-yl]piperidine-1-carboxylate;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(R)-(3-methyl-1,2-dihydrotriazol-5-yl)-(3-piperidin-4-yl-1,2-dihydrotriazol-5-yl)methyl]amino]quinoline-3-carbonitrile;6-[[(S)-[2-(difluoromethyl)-1-oxoisoquinolin-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)-(1-methyl-2-oxoquinolin-5-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-8-carbonitrile (CID 159511232) is tert-butyl 4-[5-[(R)-[[8-chloro-4-(3-chloro-4-methylanilino)-3-cyanoquinolin-6-yl]amino]-(3-methyl-1,2-dihydrotriazol-5-yl)methyl]-1,2-dihydrotriazol-3-yl]piperidine-1-carboxylate;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(R)-(3-methyl-1,2-dihydrotriazol-5-yl)-(3-piperidin-4-yl-1,2-dihydrotriazol-5-yl)methyl]amino]quinoline-3-carbonitrile;6-[[(S)-[2-(difluoromethyl)-1-oxoisoquinolin-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)-(1-methyl-2-oxoquinolin-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]-(3-methyl-1,2-dihydrotriazol-5-yl)methyl]-1,2-dihydrotriazol-3-yl]piperidine-1-carboxylate;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(R)-(3-methyl-1,2-dihydrotriazol-5-yl)-(3-piperidin-4-yl-1,2-dihydrotriazol-5-yl)methyl]amino]quinoline-3-carbonitrile;6-[[(S)-[2-(difluoromethyl)-1-oxoisoquinolin-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)-(1-methyl-2-oxoquinolin-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]-(3-methyl-1,2-dihydrotriazol-5-yl)methyl]-1,2-dihydrotriazol-3-yl]piperidine-1-carboxylate;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(R)-(3-methyl-1,2-dihydrotriazol-5-yl)-(3-piperidin-4-yl-1,2-dihydrotriazol-5-yl)methyl]amino]quinoline-3-carbonitrile;6-[[(S)-[2-(difluoromethyl)-1-oxoisoquinolin-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)-(1-methyl-2-oxoquinolin-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(C(F)F)ccc34)cc2c1NCC(C)(C)C.C#Cc1cnc2c(C#N)cc(N[C@H](C3=CN(C4(C(F)(F)F)CC4)NN3)c3cccc4c3ccc(=O)n4C)cc2c1NCC(C)(C)C.Cc1ccc(Nc2c(C#N)cnc3c(Cl)cc(N[C@H](C4=CN(C)NN4)C4=CN(C5CCN(C(=O)OC(C)(C)C)CC5)NN4)cc23)cc1Cl.Cc1ccc(Nc2c(C#N)cnc3c(Cl)cc(N[C@H](C4=CN(C)NN4)C4=CN(C5CCNCC5)NN4)cc23)cc1Cl.

What is the InChIKey of tert-butyl 4-[5-[(R)-[[8-chloro-4-(3-chloro-4-methylanilino)-3-cyanoquinolin-6-yl]amino]-(3-methyl-1,2-dihydrotriazol-5-yl)methyl]-1,2-dihydrotriazol-3-yl]piperidine-1-carboxylate;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(R)-(3-methyl-1,2-dihydrotriazol-5-yl)-(3-piperidin-4-yl-1,2-dihydrotriazol-5-yl)methyl]amino]quinoline-3-carbonitrile;6-[[(S)-[2-(difluoromethyl)-1-oxoisoquinolin-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)-(1-methyl-2-oxoquinolin-5-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-8-carbonitrile?

The InChIKey is MAPZOJSAFREWJU-QUBADIQASA-N. The full InChI is InChI=1S/C34H31F5N8O.C34H33F3N8O.C33H39Cl2N11O2.C28H31Cl2N11/c1-5-19-16-41-28-20(15-40)13-21(14-25(28)27(19)42-18-32(2,3)4)43-29(26-17-47(45-44-26)33(10-11-33)34(37,38)39)23-7-6-8-24-22(23)9-12-46(30(24)48)31(35)36;1-6-20-17-39-30-21(16-38)14-22(15-25(30)29(20)40-19-32(2,3)4)41-31(24-8-7-9-27-23(24)10-11-28(46)44(27)5)26-18-45(43-42-26)33(12-13-33)34(35,36)37;1-19-6-7-21(13-25(19)34)38-29-20(15-36)16-37-30-24(29)12-22(14-26(30)35)39-31(27-17-44(5)42-40-27)28-18-46(43-41-28)23-8-10-45(11-9-23)32(47)48-33(2,3)4;1-16-3-4-18(10-22(16)29)34-26-17(12-31)13-33-27-21(26)9-19(11-23(27)30)35-28(24-14-40(2)38-36-24)25-15-41(39-37-25)20-5-7-32-8-6-20/h1,6-9,12-14,16-17,29,31,43-45H,10-11,18H2,2-4H3,(H,41,42);1,7-11,14-15,17-18,31,41-43H,12-13,19H2,2-5H3,(H,39,40);6-7,12-14,16-18,23,31,39-43H,8-11H2,1-5H3,(H,37,38);3-4,9-11,13-15,20,28,32,35-39H,5-8H2,1-2H3,(H,33,34)/t29-;2*31-;28-/m0011/s1.

What are the key properties of tert-butyl 4-[5-[(R)-[[8-chloro-4-(3-chloro-4-methylanilino)-3-cyanoquinolin-6-yl]amino]-(3-methyl-1,2-dihydrotriazol-5-yl)methyl]-1,2-dihydrotriazol-3-yl]piperidine-1-carboxylate;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(R)-(3-methyl-1,2-dihydrotriazol-5-yl)-(3-piperidin-4-yl-1,2-dihydrotriazol-5-yl)methyl]amino]quinoline-3-carbonitrile;6-[[(S)-[2-(difluoromethyl)-1-oxoisoquinolin-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)-(1-methyl-2-oxoquinolin-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]-(3-methyl-1,2-dihydrotriazol-5-yl)methyl]-1,2-dihydrotriazol-3-yl]piperidine-1-carboxylate;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(R)-(3-methyl-1,2-dihydrotriazol-5-yl)-(3-piperidin-4-yl-1,2-dihydrotriazol-5-yl)methyl]amino]quinoline-3-carbonitrile;6-[[(S)-[2-(difluoromethyl)-1-oxoisoquinolin-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)-(1-methyl-2-oxoquinolin-5-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-8-carbonitrile has a molecular weight of 2574.55 g/mol, XLogP of 22.05, 29 rotatable bonds, 21 hydrogen bond donors, and 41 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]-(3-methyl-1,2-dihydrotriazol-5-yl)methyl]-1,2-dihydrotriazol-3-yl]piperidine-1-carboxylate;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(R)-(3-methyl-1,2-dihydrotriazol-5-yl)-(3-piperidin-4-yl-1,2-dihydrotriazol-5-yl)methyl]amino]quinoline-3-carbonitrile;6-[[(S)-[2-(difluoromethyl)-1-oxoisoquinolin-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)-(1-methyl-2-oxoquinolin-5-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-8-carbonitrile is sourced from PubChem (CID 159511232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).