6-[[(S)-[3-(1-bicyclo[1.1.1]pentanyl)-1,2-dihydrotriazol-5-yl]-(2-methyl-1-oxoisoquinolin-5-yl)methyl]amino]-3-ethynyl-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-8-carbonitrile;tert-butyl 4-[5-[(R)-[[8-chloro-4-(3-chloro-4-methylanilino)-3-cyanoquinolin-6-yl]amino]-thiophen-2-ylmethyl]-1,2-dihydrotriazol-3-yl]piperidine-1-carboxylate;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-[3-(1-ethylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-thiophen-3-ylmethyl]amino]quinoline-3-carbonitrile;3-ethynyl-6-[[(S)-[3-(1-methylcyclopropyl)-1,2-dihydrotriazol-5-yl]-(2-methyl-1-oxoisoquinolin-5-yl)methyl]amino]-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-8-carbonitrile

C134H134Cl4F6N32O4S2 — CID 159034623

About 6-[[(S)-[3-(1-bicyclo[1.1.1]pentanyl)-1,2-dihydrotriazol-5-yl]-(2-methyl-1-oxoisoquinolin-5-yl)methyl]amino]-3-ethynyl-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-8-carbonitrile;tert-butyl 4-[5-[(R)-[[8-chloro-4-(3-chloro-4-methylanilino)-3-cyanoquinolin-6-yl]amino]-thiophen-2-ylmethyl]-1,2-dihydrotriazol-3-yl]piperidine-1-carboxylate;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-[3-(1-ethylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-thiophen-3-ylmethyl]amino]quinoline-3-carbonitrile;3-ethynyl-6-[[(S)-[3-(1-methylcyclopropyl)-1,2-dihydrotriazol-5-yl]-(2-methyl-1-oxoisoquinolin-5-yl)methyl]amino]-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-8-carbonitrile

6-[[(S)-[3-(1-bicyclo[1.1.1]pentanyl)-1,2-dihydrotriazol-5-yl]-(2-methyl-1-oxoisoquinolin-5-yl)methyl]amino]-3-ethynyl-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-8-carbonitrile;tert-butyl 4-[5-[(R)-[[8-chloro-4-(3-chloro-4-methylanilino)-3-cyanoquinolin-6-yl]amino]-thiophen-2-ylmethyl]-1,2-dihydrotriazol-3-yl]piperidine-1-carboxylate;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-[3-(1-ethylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-thiophen-3-ylmethyl]amino]quinoline-3-carbonitrile;3-ethynyl-6-[[(S)-[3-(1-methylcyclopropyl)-1,2-dihydrotriazol-5-yl]-(2-methyl-1-oxoisoquinolin-5-yl)methyl]amino]-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-8-carbonitrile (PubChem CID 159034623) has the molecular formula C134H134Cl4F6N32O4S2 and a molecular weight of 2576.70 g/mol. Its IUPAC name is 6-[[(S)-[3-(1-bicyclo[1.1.1]pentanyl)-1,2-dihydrotriazol-5-yl]-(2-methyl-1-oxoisoquinolin-5-yl)methyl]amino]-3-ethynyl-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-8-carbonitrile;tert-butyl 4-[5-[(R)-[[8-chloro-4-(3-chloro-4-methylanilino)-3-cyanoquinolin-6-yl]amino]-thiophen-2-ylmethyl]-1,2-dihydrotriazol-3-yl]piperidine-1-carboxylate;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-[3-(1-ethylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-thiophen-3-ylmethyl]amino]quinoline-3-carbonitrile;3-ethynyl-6-[[(S)-[3-(1-methylcyclopropyl)-1,2-dihydrotriazol-5-yl]-(2-methyl-1-oxoisoquinolin-5-yl)methyl]amino]-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-8-carbonitrile.

Molecular Properties

• Compound Name: 6-[[(S)-[3-(1-bicyclo[1.1.1]pentanyl)-1,2-dihydrotriazol-5-yl]-(2-methyl-1-oxoisoquinolin-5-yl)methyl]amino]-3-ethynyl-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-8-carbonitrile;tert-butyl 4-[5-[(R)-[[8-chloro-4-(3-chloro-4-methylanilino)-3-cyanoquinolin-6-yl]amino]-thiophen-2-ylmethyl]-1,2-dihydrotriazol-3-yl]piperidine-1-carboxylate;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-[3-(1-ethylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-thiophen-3-ylmethyl]amino]quinoline-3-carbonitrile;3-ethynyl-6-[[(S)-[3-(1-methylcyclopropyl)-1,2-dihydrotriazol-5-yl]-(2-methyl-1-oxoisoquinolin-5-yl)methyl]amino]-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-8-carbonitrile
• PubChem CID: 159034623
• Molecular Formula: C134H134Cl4F6N32O4S2
• Molecular Weight: 2576.70 g/mol
• Exact Mass: 2572.94
• IUPAC Name: 6-[[(S)-[3-(1-bicyclo[1.1.1]pentanyl)-1,2-dihydrotriazol-5-yl]-(2-methyl-1-oxoisoquinolin-5-yl)methyl]amino]-3-ethynyl-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-8-carbonitrile;tert-butyl 4-[5-[(R)-[[8-chloro-4-(3-chloro-4-methylanilino)-3-cyanoquinolin-6-yl]amino]-thiophen-2-ylmethyl]-1,2-dihydrotriazol-3-yl]piperidine-1-carboxylate;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-[3-(1-ethylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-thiophen-3-ylmethyl]amino]quinoline-3-carbonitrile;3-ethynyl-6-[[(S)-[3-(1-methylcyclopropyl)-1,2-dihydrotriazol-5-yl]-(2-methyl-1-oxoisoquinolin-5-yl)methyl]amino]-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-8-carbonitrile
• SMILES: C#Cc1cnc2c(C#N)cc(N[C@H](C3=CN(C4(C)CC4)NN3)c3cccc4c(=O)n(C)ccc34)cc2c1NCC(C)(C)C(F)(F)F.C#Cc1cnc2c(C#N)cc(N[C@H](C3=CN(C45CC(C4)C5)NN3)c3cccc4c(=O)n(C)ccc34)cc2c1NCC(C)(C)C(F)(F)F.CCN1CCC(N2C=C([C@@H](Nc3cc(Cl)c4ncc(C#N)c(Nc5ccc(C)c(Cl)c5)c4c3)c3ccsc3)NN2)CC1.Cc1ccc(Nc2c(C#N)cnc3c(Cl)cc(N[C@H](C4=CN(C5CCN(C(=O)OC(C)(C)C)CC5)NN4)c4cccs4)cc23)cc1Cl
• InChI: InChI=1S/C35H33F3N8O.C34H36Cl2N8O2S.C34H33F3N8O.C31H32Cl2N8S/c1-5-21-17-40-30-22(16-39)11-23(12-27(30)29(21)41-19-33(2,3)35(36,37)38)42-31(28-18-46(44-43-28)34-13-20(14-34)15-34)25-7-6-8-26-24(25)9-10-45(4)32(26)47;1-20-7-8-22(15-26(20)35)39-30-21(17-37)18-38-31-25(30)14-23(16-27(31)36)40-32(29-6-5-13-47-29)28-19-44(42-41-28)24-9-11-43(12-10-24)33(45)46-34(2,3)4;1-6-20-17-39-29-21(16-38)14-22(15-26(29)28(20)40-19-32(2,3)34(35,36)37)41-30(27-18-45(43-42-27)33(4)11-12-33)24-8-7-9-25-23(24)10-13-44(5)31(25)46;1-3-40-9-6-24(7-10-40)41-17-28(38-39-41)30(20-8-11-42-18-20)37-23-12-25-29(36-22-5-4-19(2)26(32)13-22)21(15-34)16-35-31(25)27(33)14-23/h1,6-12,17-18,20,31,42-44H,13-15,19H2,2-4H3,(H,40,41);5-8,13-16,18-19,24,32,40-42H,9-12H2,1-4H3,(H,38,39);1,7-10,13-15,17-18,30,41-43H,11-12,19H2,2-5H3,(H,39,40);4-5,8,11-14,16-18,24,30,37-39H,3,6-7,9-10H2,1-2H3,(H,35,36)/t20?,31-,34?;32-;2*30-/m0100/s1
• InChIKey: JVHQOIFLSBCIHF-YBTRRYRASA-N
• XLogP: 27.20
• TPSA: 428.94 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 37
• Rotatable Bonds: 31
• Heavy Atoms: 182
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2576.70
LogP ≤ 5	27.20
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	37

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[[(S)-[3-(1-bicyclo[1.1.1]pentanyl)-1,2-dihydrotriazol-5-yl]-(2-methyl-1-oxoisoquinolin-5-yl)methyl]amino]-3-ethynyl-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-8-carbonitrile;tert-butyl 4-[5-[(R)-[[8-chloro-4-(3-chloro-4-methylanilino)-3-cyanoquinolin-6-yl]amino]-thiophen-2-ylmethyl]-1,2-dihydrotriazol-3-yl]piperidine-1-carboxylate;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-[3-(1-ethylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-thiophen-3-ylmethyl]amino]quinoline-3-carbonitrile;3-ethynyl-6-[[(S)-[3-(1-methylcyclopropyl)-1,2-dihydrotriazol-5-yl]-(2-methyl-1-oxoisoquinolin-5-yl)methyl]amino]-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-8-carbonitrile?

The IUPAC name of 6-[[(S)-[3-(1-bicyclo[1.1.1]pentanyl)-1,2-dihydrotriazol-5-yl]-(2-methyl-1-oxoisoquinolin-5-yl)methyl]amino]-3-ethynyl-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-8-carbonitrile;tert-butyl 4-[5-[(R)-[[8-chloro-4-(3-chloro-4-methylanilino)-3-cyanoquinolin-6-yl]amino]-thiophen-2-ylmethyl]-1,2-dihydrotriazol-3-yl]piperidine-1-carboxylate;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-[3-(1-ethylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-thiophen-3-ylmethyl]amino]quinoline-3-carbonitrile;3-ethynyl-6-[[(S)-[3-(1-methylcyclopropyl)-1,2-dihydrotriazol-5-yl]-(2-methyl-1-oxoisoquinolin-5-yl)methyl]amino]-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-8-carbonitrile (CID 159034623) is 6-[[(S)-[3-(1-bicyclo[1.1.1]pentanyl)-1,2-dihydrotriazol-5-yl]-(2-methyl-1-oxoisoquinolin-5-yl)methyl]amino]-3-ethynyl-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-8-carbonitrile;tert-butyl 4-[5-[(R)-[[8-chloro-4-(3-chloro-4-methylanilino)-3-cyanoquinolin-6-yl]amino]-thiophen-2-ylmethyl]-1,2-dihydrotriazol-3-yl]piperidine-1-carboxylate;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-[3-(1-ethylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-thiophen-3-ylmethyl]amino]quinoline-3-carbonitrile;3-ethynyl-6-[[(S)-[3-(1-methylcyclopropyl)-1,2-dihydrotriazol-5-yl]-(2-methyl-1-oxoisoquinolin-5-yl)methyl]amino]-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-8-carbonitrile.

What is the SMILES notation for 6-[[(S)-[3-(1-bicyclo[1.1.1]pentanyl)-1,2-dihydrotriazol-5-yl]-(2-methyl-1-oxoisoquinolin-5-yl)methyl]amino]-3-ethynyl-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-8-carbonitrile;tert-butyl 4-[5-[(R)-[[8-chloro-4-(3-chloro-4-methylanilino)-3-cyanoquinolin-6-yl]amino]-thiophen-2-ylmethyl]-1,2-dihydrotriazol-3-yl]piperidine-1-carboxylate;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-[3-(1-ethylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-thiophen-3-ylmethyl]amino]quinoline-3-carbonitrile;3-ethynyl-6-[[(S)-[3-(1-methylcyclopropyl)-1,2-dihydrotriazol-5-yl]-(2-methyl-1-oxoisoquinolin-5-yl)methyl]amino]-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-8-carbonitrile?

The canonical SMILES for 6-[[(S)-[3-(1-bicyclo[1.1.1]pentanyl)-1,2-dihydrotriazol-5-yl]-(2-methyl-1-oxoisoquinolin-5-yl)methyl]amino]-3-ethynyl-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-8-carbonitrile;tert-butyl 4-[5-[(R)-[[8-chloro-4-(3-chloro-4-methylanilino)-3-cyanoquinolin-6-yl]amino]-thiophen-2-ylmethyl]-1,2-dihydrotriazol-3-yl]piperidine-1-carboxylate;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-[3-(1-ethylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-thiophen-3-ylmethyl]amino]quinoline-3-carbonitrile;3-ethynyl-6-[[(S)-[3-(1-methylcyclopropyl)-1,2-dihydrotriazol-5-yl]-(2-methyl-1-oxoisoquinolin-5-yl)methyl]amino]-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-8-carbonitrile is C#Cc1cnc2c(C#N)cc(N[C@H](C3=CN(C4(C)CC4)NN3)c3cccc4c(=O)n(C)ccc34)cc2c1NCC(C)(C)C(F)(F)F.C#Cc1cnc2c(C#N)cc(N[C@H](C3=CN(C45CC(C4)C5)NN3)c3cccc4c(=O)n(C)ccc34)cc2c1NCC(C)(C)C(F)(F)F.CCN1CCC(N2C=C([C@@H](Nc3cc(Cl)c4ncc(C#N)c(Nc5ccc(C)c(Cl)c5)c4c3)c3ccsc3)NN2)CC1.Cc1ccc(Nc2c(C#N)cnc3c(Cl)cc(N[C@H](C4=CN(C5CCN(C(=O)OC(C)(C)C)CC5)NN4)c4cccs4)cc23)cc1Cl.

What is the InChIKey of 6-[[(S)-[3-(1-bicyclo[1.1.1]pentanyl)-1,2-dihydrotriazol-5-yl]-(2-methyl-1-oxoisoquinolin-5-yl)methyl]amino]-3-ethynyl-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-8-carbonitrile;tert-butyl 4-[5-[(R)-[[8-chloro-4-(3-chloro-4-methylanilino)-3-cyanoquinolin-6-yl]amino]-thiophen-2-ylmethyl]-1,2-dihydrotriazol-3-yl]piperidine-1-carboxylate;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-[3-(1-ethylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-thiophen-3-ylmethyl]amino]quinoline-3-carbonitrile;3-ethynyl-6-[[(S)-[3-(1-methylcyclopropyl)-1,2-dihydrotriazol-5-yl]-(2-methyl-1-oxoisoquinolin-5-yl)methyl]amino]-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-8-carbonitrile?

The InChIKey is JVHQOIFLSBCIHF-YBTRRYRASA-N. The full InChI is InChI=1S/C35H33F3N8O.C34H36Cl2N8O2S.C34H33F3N8O.C31H32Cl2N8S/c1-5-21-17-40-30-22(16-39)11-23(12-27(30)29(21)41-19-33(2,3)35(36,37)38)42-31(28-18-46(44-43-28)34-13-20(14-34)15-34)25-7-6-8-26-24(25)9-10-45(4)32(26)47;1-20-7-8-22(15-26(20)35)39-30-21(17-37)18-38-31-25(30)14-23(16-27(31)36)40-32(29-6-5-13-47-29)28-19-44(42-41-28)24-9-11-43(12-10-24)33(45)46-34(2,3)4;1-6-20-17-39-29-21(16-38)14-22(15-26(29)28(20)40-19-32(2,3)34(35,36)37)41-30(27-18-45(43-42-27)33(4)11-12-33)24-8-7-9-25-23(24)10-13-44(5)31(25)46;1-3-40-9-6-24(7-10-40)41-17-28(38-39-41)30(20-8-11-42-18-20)37-23-12-25-29(36-22-5-4-19(2)26(32)13-22)21(15-34)16-35-31(25)27(33)14-23/h1,6-12,17-18,20,31,42-44H,13-15,19H2,2-4H3,(H,40,41);5-8,13-16,18-19,24,32,40-42H,9-12H2,1-4H3,(H,38,39);1,7-10,13-15,17-18,30,41-43H,11-12,19H2,2-5H3,(H,39,40);4-5,8,11-14,16-18,24,30,37-39H,3,6-7,9-10H2,1-2H3,(H,35,36)/t20?,31-,34?;32-;2*30-/m0100/s1.

What are the key properties of 6-[[(S)-[3-(1-bicyclo[1.1.1]pentanyl)-1,2-dihydrotriazol-5-yl]-(2-methyl-1-oxoisoquinolin-5-yl)methyl]amino]-3-ethynyl-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-8-carbonitrile;tert-butyl 4-[5-[(R)-[[8-chloro-4-(3-chloro-4-methylanilino)-3-cyanoquinolin-6-yl]amino]-thiophen-2-ylmethyl]-1,2-dihydrotriazol-3-yl]piperidine-1-carboxylate;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-[3-(1-ethylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-thiophen-3-ylmethyl]amino]quinoline-3-carbonitrile;3-ethynyl-6-[[(S)-[3-(1-methylcyclopropyl)-1,2-dihydrotriazol-5-yl]-(2-methyl-1-oxoisoquinolin-5-yl)methyl]amino]-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-8-carbonitrile?

6-[[(S)-[3-(1-bicyclo[1.1.1]pentanyl)-1,2-dihydrotriazol-5-yl]-(2-methyl-1-oxoisoquinolin-5-yl)methyl]amino]-3-ethynyl-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-8-carbonitrile;tert-butyl 4-[5-[(R)-[[8-chloro-4-(3-chloro-4-methylanilino)-3-cyanoquinolin-6-yl]amino]-thiophen-2-ylmethyl]-1,2-dihydrotriazol-3-yl]piperidine-1-carboxylate;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-[3-(1-ethylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-thiophen-3-ylmethyl]amino]quinoline-3-carbonitrile;3-ethynyl-6-[[(S)-[3-(1-methylcyclopropyl)-1,2-dihydrotriazol-5-yl]-(2-methyl-1-oxoisoquinolin-5-yl)methyl]amino]-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-8-carbonitrile has a molecular weight of 2576.70 g/mol, XLogP of 27.20, 31 rotatable bonds, 16 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[(S)-[3-(1-bicyclo[1.1.1]pentanyl)-1,2-dihydrotriazol-5-yl]-(2-methyl-1-oxoisoquinolin-5-yl)methyl]amino]-3-ethynyl-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-8-carbonitrile;tert-butyl 4-[5-[(R)-[[8-chloro-4-(3-chloro-4-methylanilino)-3-cyanoquinolin-6-yl]amino]-thiophen-2-ylmethyl]-1,2-dihydrotriazol-3-yl]piperidine-1-carboxylate;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-[3-(1-ethylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-thiophen-3-ylmethyl]amino]quinoline-3-carbonitrile;3-ethynyl-6-[[(S)-[3-(1-methylcyclopropyl)-1,2-dihydrotriazol-5-yl]-(2-methyl-1-oxoisoquinolin-5-yl)methyl]amino]-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-8-carbonitrile is sourced from PubChem (CID 159034623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).