6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(2,3-dihydro-1H-isoindol-5-yl)methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile;6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(2-ethyl-1,3-dihydroisoindol-5-yl)methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile;4-(2,2-dimethylpropylamino)-3-ethynyl-6-[[(S)-(1-methylindazol-4-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-8-carbonitrile;4-(2,2-dimethylpropylamino)-3-ethynyl-6-[[(S)-(2-methylindazol-4-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-8-carbonitrile

C140H150Cl4F6N36 — CID 160978713

About 6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(2,3-dihydro-1H-isoindol-5-yl)methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile;6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(2-ethyl-1,3-dihydroisoindol-5-yl)methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile;4-(2,2-dimethylpropylamino)-3-ethynyl-6-[[(S)-(1-methylindazol-4-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-8-carbonitrile;4-(2,2-dimethylpropylamino)-3-ethynyl-6-[[(S)-(2-methylindazol-4-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-8-carbonitrile

6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(2,3-dihydro-1H-isoindol-5-yl)methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile;6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(2-ethyl-1,3-dihydroisoindol-5-yl)methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile;4-(2,2-dimethylpropylamino)-3-ethynyl-6-[[(S)-(1-methylindazol-4-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-8-carbonitrile;4-(2,2-dimethylpropylamino)-3-ethynyl-6-[[(S)-(2-methylindazol-4-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-8-carbonitrile (PubChem CID 160978713) has the molecular formula C140H150Cl4F6N36 and a molecular weight of 2592.79 g/mol. Its IUPAC name is 6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(2,3-dihydro-1H-isoindol-5-yl)methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile;6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(2-ethyl-1,3-dihydroisoindol-5-yl)methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile;4-(2,2-dimethylpropylamino)-3-ethynyl-6-[[(S)-(1-methylindazol-4-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-8-carbonitrile;4-(2,2-dimethylpropylamino)-3-ethynyl-6-[[(S)-(2-methylindazol-4-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-8-carbonitrile.

Molecular Properties

• Compound Name: 6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(2,3-dihydro-1H-isoindol-5-yl)methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile;6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(2-ethyl-1,3-dihydroisoindol-5-yl)methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile;4-(2,2-dimethylpropylamino)-3-ethynyl-6-[[(S)-(1-methylindazol-4-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-8-carbonitrile;4-(2,2-dimethylpropylamino)-3-ethynyl-6-[[(S)-(2-methylindazol-4-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-8-carbonitrile
• PubChem CID: 160978713
• Molecular Formula: C140H150Cl4F6N36
• Molecular Weight: 2592.79 g/mol
• Exact Mass: 2589.15
• IUPAC Name: 6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(2,3-dihydro-1H-isoindol-5-yl)methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile;6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(2-ethyl-1,3-dihydroisoindol-5-yl)methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile;4-(2,2-dimethylpropylamino)-3-ethynyl-6-[[(S)-(1-methylindazol-4-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-8-carbonitrile;4-(2,2-dimethylpropylamino)-3-ethynyl-6-[[(S)-(2-methylindazol-4-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)c3cccc4c3cnn4C)cc2c1NCC(C)(C)C.C#Cc1cnc2c(C#N)cc(N[C@H](C3=CN(C4(C(F)(F)F)CC4)NN3)c3cccc4nn(C)cc34)cc2c1NCC(C)(C)C.CCN1Cc2ccc([C@H](Nc3cc(Cl)c4ncc(C#N)c(Nc5ccc(C)c(Cl)c5)c4c3)C3=CN(C4CCN(C(C)(C)C)CC4)NN3)cc2C1.Cc1ccc(Nc2c(C#N)cnc3c(Cl)cc(N[C@H](C4=CN(C5CCN(C(C)(C)C)CC5)NN4)c4ccc5c(c4)CNC5)cc23)cc1Cl
• InChI: InChI=1S/C39H45Cl2N9.C37H41Cl2N9.2C32H32F3N9/c1-6-48-21-26-9-8-25(15-27(26)22-48)37(35-23-50(47-46-35)31-11-13-49(14-12-31)39(3,4)5)45-30-16-32-36(44-29-10-7-24(2)33(40)17-29)28(19-42)20-43-38(32)34(41)18-30;1-22-5-8-27(15-31(22)38)43-34-26(17-40)20-42-36-30(34)14-28(16-32(36)39)44-35(23-6-7-24-18-41-19-25(24)13-23)33-21-48(46-45-33)29-9-11-47(12-10-29)37(2,3)4;1-6-19-15-37-28-20(14-36)12-21(13-23(28)27(19)38-18-30(2,3)4)40-29(22-8-7-9-26-24(22)16-39-43(26)5)25-17-44(42-41-25)31(10-11-31)32(33,34)35;1-6-19-15-37-28-20(14-36)12-21(13-23(28)27(19)38-18-30(2,3)4)39-29(22-8-7-9-25-24(22)16-43(5)41-25)26-17-44(42-40-26)31(10-11-31)32(33,34)35/h7-10,15-18,20,23,31,37,45-47H,6,11-14,21-22H2,1-5H3,(H,43,44);5-8,13-16,20-21,29,35,41,44-46H,9-12,18-19H2,1-4H3,(H,42,43);1,7-9,12-13,15-17,29,40-42H,10-11,18H2,2-5H3,(H,37,38);1,7-9,12-13,15-17,29,39-40,42H,10-11,18H2,2-5H3,(H,37,38)/t37-;35-;2*29-/m0000/s1
• InChIKey: SZFMQFZKIBDJMM-BMPSAYLVSA-N
• XLogP: 27.73
• TPSA: 409.55 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 36
• Rotatable Bonds: 29
• Heavy Atoms: 186
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2592.79
LogP ≤ 5	27.73
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	36

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-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(2,3-dihydro-1H-isoindol-5-yl)methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile;6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(2-ethyl-1,3-dihydroisoindol-5-yl)methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile;4-(2,2-dimethylpropylamino)-3-ethynyl-6-[[(S)-(1-methylindazol-4-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-8-carbonitrile;4-(2,2-dimethylpropylamino)-3-ethynyl-6-[[(S)-(2-methylindazol-4-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-8-carbonitrile?

The IUPAC name of 6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(2,3-dihydro-1H-isoindol-5-yl)methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile;6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(2-ethyl-1,3-dihydroisoindol-5-yl)methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile;4-(2,2-dimethylpropylamino)-3-ethynyl-6-[[(S)-(1-methylindazol-4-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-8-carbonitrile;4-(2,2-dimethylpropylamino)-3-ethynyl-6-[[(S)-(2-methylindazol-4-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-8-carbonitrile (CID 160978713) is 6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(2,3-dihydro-1H-isoindol-5-yl)methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile;6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(2-ethyl-1,3-dihydroisoindol-5-yl)methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile;4-(2,2-dimethylpropylamino)-3-ethynyl-6-[[(S)-(1-methylindazol-4-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-8-carbonitrile;4-(2,2-dimethylpropylamino)-3-ethynyl-6-[[(S)-(2-methylindazol-4-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-8-carbonitrile.

What is the SMILES notation for 6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(2,3-dihydro-1H-isoindol-5-yl)methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile;6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(2-ethyl-1,3-dihydroisoindol-5-yl)methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile;4-(2,2-dimethylpropylamino)-3-ethynyl-6-[[(S)-(1-methylindazol-4-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-8-carbonitrile;4-(2,2-dimethylpropylamino)-3-ethynyl-6-[[(S)-(2-methylindazol-4-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-8-carbonitrile?

The canonical SMILES for 6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(2,3-dihydro-1H-isoindol-5-yl)methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile;6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(2-ethyl-1,3-dihydroisoindol-5-yl)methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile;4-(2,2-dimethylpropylamino)-3-ethynyl-6-[[(S)-(1-methylindazol-4-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-8-carbonitrile;4-(2,2-dimethylpropylamino)-3-ethynyl-6-[[(S)-(2-methylindazol-4-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)c3cccc4c3cnn4C)cc2c1NCC(C)(C)C.C#Cc1cnc2c(C#N)cc(N[C@H](C3=CN(C4(C(F)(F)F)CC4)NN3)c3cccc4nn(C)cc34)cc2c1NCC(C)(C)C.CCN1Cc2ccc([C@H](Nc3cc(Cl)c4ncc(C#N)c(Nc5ccc(C)c(Cl)c5)c4c3)C3=CN(C4CCN(C(C)(C)C)CC4)NN3)cc2C1.Cc1ccc(Nc2c(C#N)cnc3c(Cl)cc(N[C@H](C4=CN(C5CCN(C(C)(C)C)CC5)NN4)c4ccc5c(c4)CNC5)cc23)cc1Cl.

What is the InChIKey of 6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(2,3-dihydro-1H-isoindol-5-yl)methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile;6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(2-ethyl-1,3-dihydroisoindol-5-yl)methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile;4-(2,2-dimethylpropylamino)-3-ethynyl-6-[[(S)-(1-methylindazol-4-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-8-carbonitrile;4-(2,2-dimethylpropylamino)-3-ethynyl-6-[[(S)-(2-methylindazol-4-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-8-carbonitrile?

The InChIKey is SZFMQFZKIBDJMM-BMPSAYLVSA-N. The full InChI is InChI=1S/C39H45Cl2N9.C37H41Cl2N9.2C32H32F3N9/c1-6-48-21-26-9-8-25(15-27(26)22-48)37(35-23-50(47-46-35)31-11-13-49(14-12-31)39(3,4)5)45-30-16-32-36(44-29-10-7-24(2)33(40)17-29)28(19-42)20-43-38(32)34(41)18-30;1-22-5-8-27(15-31(22)38)43-34-26(17-40)20-42-36-30(34)14-28(16-32(36)39)44-35(23-6-7-24-18-41-19-25(24)13-23)33-21-48(46-45-33)29-9-11-47(12-10-29)37(2,3)4;1-6-19-15-37-28-20(14-36)12-21(13-23(28)27(19)38-18-30(2,3)4)40-29(22-8-7-9-26-24(22)16-39-43(26)5)25-17-44(42-41-25)31(10-11-31)32(33,34)35;1-6-19-15-37-28-20(14-36)12-21(13-23(28)27(19)38-18-30(2,3)4)39-29(22-8-7-9-25-24(22)16-43(5)41-25)26-17-44(42-40-26)31(10-11-31)32(33,34)35/h7-10,15-18,20,23,31,37,45-47H,6,11-14,21-22H2,1-5H3,(H,43,44);5-8,13-16,20-21,29,35,41,44-46H,9-12,18-19H2,1-4H3,(H,42,43);1,7-9,12-13,15-17,29,40-42H,10-11,18H2,2-5H3,(H,37,38);1,7-9,12-13,15-17,29,39-40,42H,10-11,18H2,2-5H3,(H,37,38)/t37-;35-;2*29-/m0000/s1.

What are the key properties of 6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(2,3-dihydro-1H-isoindol-5-yl)methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile;6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(2-ethyl-1,3-dihydroisoindol-5-yl)methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile;4-(2,2-dimethylpropylamino)-3-ethynyl-6-[[(S)-(1-methylindazol-4-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-8-carbonitrile;4-(2,2-dimethylpropylamino)-3-ethynyl-6-[[(S)-(2-methylindazol-4-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-8-carbonitrile?

6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(2,3-dihydro-1H-isoindol-5-yl)methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile;6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(2-ethyl-1,3-dihydroisoindol-5-yl)methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile;4-(2,2-dimethylpropylamino)-3-ethynyl-6-[[(S)-(1-methylindazol-4-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-8-carbonitrile;4-(2,2-dimethylpropylamino)-3-ethynyl-6-[[(S)-(2-methylindazol-4-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-8-carbonitrile has a molecular weight of 2592.79 g/mol, XLogP of 27.73, 29 rotatable bonds, 17 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(2,3-dihydro-1H-isoindol-5-yl)methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile;6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(2-ethyl-1,3-dihydroisoindol-5-yl)methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile;4-(2,2-dimethylpropylamino)-3-ethynyl-6-[[(S)-(1-methylindazol-4-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-8-carbonitrile;4-(2,2-dimethylpropylamino)-3-ethynyl-6-[[(S)-(2-methylindazol-4-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-8-carbonitrile is sourced from PubChem (CID 160978713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).