6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(2,3-dihydro-1H-indol-4-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]-(2,3-dihydro-1H-isoindol-4-yl)methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-pyrazolo[1,5-a]pyridin-4-yl-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine;6-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(3-methyl-1,2-dihydrobenzotriazol-4-yl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile

C135H146Cl5F5N36 — CID 160755040

About 6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(2,3-dihydro-1H-indol-4-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]-(2,3-dihydro-1H-isoindol-4-yl)methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-pyrazolo[1,5-a]pyridin-4-yl-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine;6-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(3-methyl-1,2-dihydrobenzotriazol-4-yl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile

6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(2,3-dihydro-1H-indol-4-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]-(2,3-dihydro-1H-isoindol-4-yl)methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-pyrazolo[1,5-a]pyridin-4-yl-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine;6-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(3-methyl-1,2-dihydrobenzotriazol-4-yl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile (PubChem CID 160755040) has the molecular formula C135H146Cl5F5N36 and a molecular weight of 2545.16 g/mol. Its IUPAC name is 6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(2,3-dihydro-1H-indol-4-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]-(2,3-dihydro-1H-isoindol-4-yl)methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-pyrazolo[1,5-a]pyridin-4-yl-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine;6-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(3-methyl-1,2-dihydrobenzotriazol-4-yl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile.

Molecular Properties

• Compound Name: 6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(2,3-dihydro-1H-indol-4-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]-(2,3-dihydro-1H-isoindol-4-yl)methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-pyrazolo[1,5-a]pyridin-4-yl-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine;6-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(3-methyl-1,2-dihydrobenzotriazol-4-yl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile
• PubChem CID: 160755040
• Molecular Formula: C135H146Cl5F5N36
• Molecular Weight: 2545.16 g/mol
• Exact Mass: 2541.09
• IUPAC Name: 6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(2,3-dihydro-1H-indol-4-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]-(2,3-dihydro-1H-isoindol-4-yl)methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-pyrazolo[1,5-a]pyridin-4-yl-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine;6-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(3-methyl-1,2-dihydrobenzotriazol-4-yl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile
• SMILES: C#Cc1cnc2c(C#N)cc(N[C@H](C3=CN(C4(C(F)F)CC4)NN3)c3cccc4c3N(C)NN4)cc2c1NCC(C)(C)C.C#Cc1cnc2c(Cl)cc(N[C@H](C3=CN(C4(C(F)(F)F)CC4)NN3)c3cccn4nccc34)cc2c1NCC(C)(C)C.Cc1ccc(Nc2c(C#N)cnc3c(Cl)cc(N[C@H](C4=CN(C5CCN(C(C)(C)C)CC5)NN4)c4cccc5c4CCN5)cc23)cc1Cl.Cc1ccc(Nc2c(C#N)cnc3c(Cl)cc(N[C@H](C4=CN(C5CCN(C(C)(C)C)CC5)NN4)c4cccc5c4CNC5)cc23)cc1Cl
• InChI: InChI=1S/2C37H41Cl2N9.C31H34F2N10.C30H30ClF3N8/c1-22-8-9-24(17-30(22)38)43-34-23(19-40)20-42-35-29(34)16-25(18-31(35)39)44-36(28-6-5-7-32-27(28)10-13-41-32)33-21-48(46-45-33)26-11-14-47(15-12-26)37(2,3)4;1-22-8-9-25(15-31(22)38)43-34-24(17-40)19-42-35-29(34)14-26(16-32(35)39)44-36(28-7-5-6-23-18-41-20-30(23)28)33-21-48(46-45-33)27-10-12-47(13-11-27)37(2,3)4;1-6-18-15-35-26-19(14-34)12-20(13-22(26)25(18)36-17-30(2,3)4)37-27(21-8-7-9-23-28(21)42(5)40-38-23)24-16-43(41-39-24)31(10-11-31)29(32)33;1-5-18-15-35-26-21(25(18)36-17-28(2,3)4)13-19(14-22(26)31)38-27(20-7-6-12-41-24(20)8-11-37-41)23-16-42(40-39-23)29(9-10-29)30(32,33)34/h5-9,16-18,20-21,26,36,41,44-46H,10-15H2,1-4H3,(H,42,43);5-9,14-16,19,21,27,36,41,44-46H,10-13,18,20H2,1-4H3,(H,42,43);1,7-9,12-13,15-16,27,29,37-41H,10-11,17H2,2-5H3,(H,35,36);1,6-8,11-16,27,38-40H,9-10,17H2,2-4H3,(H,35,36)/t2*36-;2*27-/m0000/s1
• InChIKey: RXHWIGDBJHQSOJ-QXWXMBTPSA-N
• XLogP: 27.00
• TPSA: 403.51 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 36
• Rotatable Bonds: 29
• Heavy Atoms: 181
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2545.16
LogP ≤ 5	27.00
H-Bond Donors ≤ 5	20
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-indol-4-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]-(2,3-dihydro-1H-isoindol-4-yl)methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-pyrazolo[1,5-a]pyridin-4-yl-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine;6-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(3-methyl-1,2-dihydrobenzotriazol-4-yl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile?

The IUPAC name of 6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(2,3-dihydro-1H-indol-4-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]-(2,3-dihydro-1H-isoindol-4-yl)methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-pyrazolo[1,5-a]pyridin-4-yl-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine;6-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(3-methyl-1,2-dihydrobenzotriazol-4-yl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile (CID 160755040) is 6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(2,3-dihydro-1H-indol-4-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]-(2,3-dihydro-1H-isoindol-4-yl)methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-pyrazolo[1,5-a]pyridin-4-yl-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine;6-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(3-methyl-1,2-dihydrobenzotriazol-4-yl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-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-indol-4-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]-(2,3-dihydro-1H-isoindol-4-yl)methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-pyrazolo[1,5-a]pyridin-4-yl-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine;6-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(3-methyl-1,2-dihydrobenzotriazol-4-yl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile?

The canonical SMILES for 6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(2,3-dihydro-1H-indol-4-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]-(2,3-dihydro-1H-isoindol-4-yl)methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-pyrazolo[1,5-a]pyridin-4-yl-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine;6-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(3-methyl-1,2-dihydrobenzotriazol-4-yl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile is C#Cc1cnc2c(C#N)cc(N[C@H](C3=CN(C4(C(F)F)CC4)NN3)c3cccc4c3N(C)NN4)cc2c1NCC(C)(C)C.C#Cc1cnc2c(Cl)cc(N[C@H](C3=CN(C4(C(F)(F)F)CC4)NN3)c3cccn4nccc34)cc2c1NCC(C)(C)C.Cc1ccc(Nc2c(C#N)cnc3c(Cl)cc(N[C@H](C4=CN(C5CCN(C(C)(C)C)CC5)NN4)c4cccc5c4CCN5)cc23)cc1Cl.Cc1ccc(Nc2c(C#N)cnc3c(Cl)cc(N[C@H](C4=CN(C5CCN(C(C)(C)C)CC5)NN4)c4cccc5c4CNC5)cc23)cc1Cl.

What is the InChIKey of 6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(2,3-dihydro-1H-indol-4-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]-(2,3-dihydro-1H-isoindol-4-yl)methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-pyrazolo[1,5-a]pyridin-4-yl-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine;6-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(3-methyl-1,2-dihydrobenzotriazol-4-yl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile?

The InChIKey is RXHWIGDBJHQSOJ-QXWXMBTPSA-N. The full InChI is InChI=1S/2C37H41Cl2N9.C31H34F2N10.C30H30ClF3N8/c1-22-8-9-24(17-30(22)38)43-34-23(19-40)20-42-35-29(34)16-25(18-31(35)39)44-36(28-6-5-7-32-27(28)10-13-41-32)33-21-48(46-45-33)26-11-14-47(15-12-26)37(2,3)4;1-22-8-9-25(15-31(22)38)43-34-24(17-40)19-42-35-29(34)14-26(16-32(35)39)44-36(28-7-5-6-23-18-41-20-30(23)28)33-21-48(46-45-33)27-10-12-47(13-11-27)37(2,3)4;1-6-18-15-35-26-19(14-34)12-20(13-22(26)25(18)36-17-30(2,3)4)37-27(21-8-7-9-23-28(21)42(5)40-38-23)24-16-43(41-39-24)31(10-11-31)29(32)33;1-5-18-15-35-26-21(25(18)36-17-28(2,3)4)13-19(14-22(26)31)38-27(20-7-6-12-41-24(20)8-11-37-41)23-16-42(40-39-23)29(9-10-29)30(32,33)34/h5-9,16-18,20-21,26,36,41,44-46H,10-15H2,1-4H3,(H,42,43);5-9,14-16,19,21,27,36,41,44-46H,10-13,18,20H2,1-4H3,(H,42,43);1,7-9,12-13,15-16,27,29,37-41H,10-11,17H2,2-5H3,(H,35,36);1,6-8,11-16,27,38-40H,9-10,17H2,2-4H3,(H,35,36)/t2*36-;2*27-/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-indol-4-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]-(2,3-dihydro-1H-isoindol-4-yl)methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-pyrazolo[1,5-a]pyridin-4-yl-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine;6-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(3-methyl-1,2-dihydrobenzotriazol-4-yl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile?

6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(2,3-dihydro-1H-indol-4-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]-(2,3-dihydro-1H-isoindol-4-yl)methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-pyrazolo[1,5-a]pyridin-4-yl-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine;6-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(3-methyl-1,2-dihydrobenzotriazol-4-yl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile has a molecular weight of 2545.16 g/mol, XLogP of 27.00, 29 rotatable bonds, 20 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-indol-4-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]-(2,3-dihydro-1H-isoindol-4-yl)methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-pyrazolo[1,5-a]pyridin-4-yl-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine;6-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(3-methyl-1,2-dihydrobenzotriazol-4-yl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile is sourced from PubChem (CID 160755040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).