8-chloro-4-(3-chloro-4-methylanilino)-6-[[(R)-(4-chlorothiophen-2-yl)-[3-(1-ethylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(R)-(5-chlorothiophen-2-yl)-[3-(1-ethylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile;6-[[(S)-[2-(2,2-difluoroethyl)-1-oxoisoquinolin-5-yl]-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile;6-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(1-methylpyrrolo[2,3-b]pyridin-4-yl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile

C129H128Cl6F7N33OS2 — CID 158408222

About 8-chloro-4-(3-chloro-4-methylanilino)-6-[[(R)-(4-chlorothiophen-2-yl)-[3-(1-ethylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(R)-(5-chlorothiophen-2-yl)-[3-(1-ethylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile;6-[[(S)-[2-(2,2-difluoroethyl)-1-oxoisoquinolin-5-yl]-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile;6-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(1-methylpyrrolo[2,3-b]pyridin-4-yl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile

8-chloro-4-(3-chloro-4-methylanilino)-6-[[(R)-(4-chlorothiophen-2-yl)-[3-(1-ethylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(R)-(5-chlorothiophen-2-yl)-[3-(1-ethylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile;6-[[(S)-[2-(2,2-difluoroethyl)-1-oxoisoquinolin-5-yl]-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile;6-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(1-methylpyrrolo[2,3-b]pyridin-4-yl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile (PubChem CID 158408222) has the molecular formula C129H128Cl6F7N33OS2 and a molecular weight of 2566.51 g/mol. Its IUPAC name is 8-chloro-4-(3-chloro-4-methylanilino)-6-[[(R)-(4-chlorothiophen-2-yl)-[3-(1-ethylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(R)-(5-chlorothiophen-2-yl)-[3-(1-ethylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile;6-[[(S)-[2-(2,2-difluoroethyl)-1-oxoisoquinolin-5-yl]-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile;6-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(1-methylpyrrolo[2,3-b]pyridin-4-yl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile.

Molecular Properties

• Compound Name: 8-chloro-4-(3-chloro-4-methylanilino)-6-[[(R)-(4-chlorothiophen-2-yl)-[3-(1-ethylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(R)-(5-chlorothiophen-2-yl)-[3-(1-ethylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile;6-[[(S)-[2-(2,2-difluoroethyl)-1-oxoisoquinolin-5-yl]-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile;6-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(1-methylpyrrolo[2,3-b]pyridin-4-yl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile
• PubChem CID: 158408222
• Molecular Formula: C129H128Cl6F7N33OS2
• Molecular Weight: 2566.51 g/mol
• Exact Mass: 2561.84
• IUPAC Name: 8-chloro-4-(3-chloro-4-methylanilino)-6-[[(R)-(4-chlorothiophen-2-yl)-[3-(1-ethylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(R)-(5-chlorothiophen-2-yl)-[3-(1-ethylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile;6-[[(S)-[2-(2,2-difluoroethyl)-1-oxoisoquinolin-5-yl]-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile;6-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(1-methylpyrrolo[2,3-b]pyridin-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)F)CC4)NN3)c3cccc4c(=O)n(CC(F)F)ccc34)cc2c1NCC(C)(C)C.C#Cc1cnc2c(C#N)cc(N[C@H](C3=CN(C4(C(F)F)CC4)NN3)c3ccnc4c3ccn4C)cc2c1NCC(C)(C)C.CCN1CCC(N2C=C([C@@H](Nc3cc(Cl)c4ncc(C#N)c(Nc5ccc(C)c(Cl)c5)c4c3)c3cc(Cl)cs3)NN2)CC1.CCN1CCC(N2C=C([C@@H](Nc3cc(Cl)c4ncc(C#N)c(Nc5ccc(C)c(Cl)c5)c4c3)c3ccc(Cl)s3)NN2)CC1
• InChI: InChI=1S/C35H33F5N8O.C32H33F2N9.2C31H31Cl3N8S/c1-5-20-16-42-30-21(15-41)13-22(14-26(30)29(20)43-19-33(2,3)4)44-31(27-17-48(46-45-27)34(10-11-34)35(38,39)40)24-7-6-8-25-23(24)9-12-47(32(25)49)18-28(36)37;1-6-19-16-37-27-20(15-35)13-21(14-24(27)26(19)38-18-31(2,3)4)39-28(22-7-11-36-29-23(22)8-12-42(29)5)25-17-43(41-40-25)32(9-10-32)30(33)34;1-3-41-8-6-23(7-9-41)42-16-27(39-40-42)31(28-10-20(32)17-43-28)38-22-11-24-29(37-21-5-4-18(2)25(33)12-21)19(14-35)15-36-30(24)26(34)13-22;1-3-41-10-8-22(9-11-41)42-17-26(39-40-42)31(27-6-7-28(34)43-27)38-21-12-23-29(37-20-5-4-18(2)24(32)13-20)19(15-35)16-36-30(23)25(33)14-21/h1,6-9,12-14,16-17,28,31,44-46H,10-11,18-19H2,2-4H3,(H,42,43);1,7-8,11-14,16-17,28,30,39-41H,9-10,18H2,2-5H3,(H,37,38);4-5,10-13,15-17,23,31,38-40H,3,6-9H2,1-2H3,(H,36,37);4-7,12-14,16-17,22,31,38-40H,3,8-11H2,1-2H3,(H,36,37)/t31-;28-;2*31-/m0011/s1
• InChIKey: GYYRVOBTFSNDBV-PXYTXOQHSA-N
• XLogP: 28.06
• TPSA: 398.46 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 36
• Rotatable Bonds: 33
• Heavy Atoms: 178
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2566.51
LogP ≤ 5	28.06
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	36

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 8-chloro-4-(3-chloro-4-methylanilino)-6-[[(R)-(4-chlorothiophen-2-yl)-[3-(1-ethylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(R)-(5-chlorothiophen-2-yl)-[3-(1-ethylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile;6-[[(S)-[2-(2,2-difluoroethyl)-1-oxoisoquinolin-5-yl]-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile;6-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(1-methylpyrrolo[2,3-b]pyridin-4-yl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile?

The IUPAC name of 8-chloro-4-(3-chloro-4-methylanilino)-6-[[(R)-(4-chlorothiophen-2-yl)-[3-(1-ethylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(R)-(5-chlorothiophen-2-yl)-[3-(1-ethylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile;6-[[(S)-[2-(2,2-difluoroethyl)-1-oxoisoquinolin-5-yl]-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile;6-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(1-methylpyrrolo[2,3-b]pyridin-4-yl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile (CID 158408222) is 8-chloro-4-(3-chloro-4-methylanilino)-6-[[(R)-(4-chlorothiophen-2-yl)-[3-(1-ethylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(R)-(5-chlorothiophen-2-yl)-[3-(1-ethylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile;6-[[(S)-[2-(2,2-difluoroethyl)-1-oxoisoquinolin-5-yl]-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile;6-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(1-methylpyrrolo[2,3-b]pyridin-4-yl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile.

What is the SMILES notation for 8-chloro-4-(3-chloro-4-methylanilino)-6-[[(R)-(4-chlorothiophen-2-yl)-[3-(1-ethylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(R)-(5-chlorothiophen-2-yl)-[3-(1-ethylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile;6-[[(S)-[2-(2,2-difluoroethyl)-1-oxoisoquinolin-5-yl]-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile;6-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(1-methylpyrrolo[2,3-b]pyridin-4-yl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile?

The canonical SMILES for 8-chloro-4-(3-chloro-4-methylanilino)-6-[[(R)-(4-chlorothiophen-2-yl)-[3-(1-ethylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(R)-(5-chlorothiophen-2-yl)-[3-(1-ethylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile;6-[[(S)-[2-(2,2-difluoroethyl)-1-oxoisoquinolin-5-yl]-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile;6-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(1-methylpyrrolo[2,3-b]pyridin-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)F)CC4)NN3)c3cccc4c(=O)n(CC(F)F)ccc34)cc2c1NCC(C)(C)C.C#Cc1cnc2c(C#N)cc(N[C@H](C3=CN(C4(C(F)F)CC4)NN3)c3ccnc4c3ccn4C)cc2c1NCC(C)(C)C.CCN1CCC(N2C=C([C@@H](Nc3cc(Cl)c4ncc(C#N)c(Nc5ccc(C)c(Cl)c5)c4c3)c3cc(Cl)cs3)NN2)CC1.CCN1CCC(N2C=C([C@@H](Nc3cc(Cl)c4ncc(C#N)c(Nc5ccc(C)c(Cl)c5)c4c3)c3ccc(Cl)s3)NN2)CC1.

What is the InChIKey of 8-chloro-4-(3-chloro-4-methylanilino)-6-[[(R)-(4-chlorothiophen-2-yl)-[3-(1-ethylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(R)-(5-chlorothiophen-2-yl)-[3-(1-ethylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile;6-[[(S)-[2-(2,2-difluoroethyl)-1-oxoisoquinolin-5-yl]-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile;6-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(1-methylpyrrolo[2,3-b]pyridin-4-yl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile?

The InChIKey is GYYRVOBTFSNDBV-PXYTXOQHSA-N. The full InChI is InChI=1S/C35H33F5N8O.C32H33F2N9.2C31H31Cl3N8S/c1-5-20-16-42-30-21(15-41)13-22(14-26(30)29(20)43-19-33(2,3)4)44-31(27-17-48(46-45-27)34(10-11-34)35(38,39)40)24-7-6-8-25-23(24)9-12-47(32(25)49)18-28(36)37;1-6-19-16-37-27-20(15-35)13-21(14-24(27)26(19)38-18-31(2,3)4)39-28(22-7-11-36-29-23(22)8-12-42(29)5)25-17-43(41-40-25)32(9-10-32)30(33)34;1-3-41-8-6-23(7-9-41)42-16-27(39-40-42)31(28-10-20(32)17-43-28)38-22-11-24-29(37-21-5-4-18(2)25(33)12-21)19(14-35)15-36-30(24)26(34)13-22;1-3-41-10-8-22(9-11-41)42-17-26(39-40-42)31(27-6-7-28(34)43-27)38-21-12-23-29(37-20-5-4-18(2)24(32)13-20)19(15-35)16-36-30(23)25(33)14-21/h1,6-9,12-14,16-17,28,31,44-46H,10-11,18-19H2,2-4H3,(H,42,43);1,7-8,11-14,16-17,28,30,39-41H,9-10,18H2,2-5H3,(H,37,38);4-5,10-13,15-17,23,31,38-40H,3,6-9H2,1-2H3,(H,36,37);4-7,12-14,16-17,22,31,38-40H,3,8-11H2,1-2H3,(H,36,37)/t31-;28-;2*31-/m0011/s1.

What are the key properties of 8-chloro-4-(3-chloro-4-methylanilino)-6-[[(R)-(4-chlorothiophen-2-yl)-[3-(1-ethylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(R)-(5-chlorothiophen-2-yl)-[3-(1-ethylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile;6-[[(S)-[2-(2,2-difluoroethyl)-1-oxoisoquinolin-5-yl]-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile;6-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(1-methylpyrrolo[2,3-b]pyridin-4-yl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile?

8-chloro-4-(3-chloro-4-methylanilino)-6-[[(R)-(4-chlorothiophen-2-yl)-[3-(1-ethylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(R)-(5-chlorothiophen-2-yl)-[3-(1-ethylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile;6-[[(S)-[2-(2,2-difluoroethyl)-1-oxoisoquinolin-5-yl]-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile;6-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(1-methylpyrrolo[2,3-b]pyridin-4-yl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile has a molecular weight of 2566.51 g/mol, XLogP of 28.06, 33 rotatable bonds, 16 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for 8-chloro-4-(3-chloro-4-methylanilino)-6-[[(R)-(4-chlorothiophen-2-yl)-[3-(1-ethylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(R)-(5-chlorothiophen-2-yl)-[3-(1-ethylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile;6-[[(S)-[2-(2,2-difluoroethyl)-1-oxoisoquinolin-5-yl]-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile;6-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(1-methylpyrrolo[2,3-b]pyridin-4-yl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile is sourced from PubChem (CID 158408222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).