1-[3-[[4-chloro-3-[[4-(1,1-difluoroethyl)phenyl]methyl]-2-ethylquinolin-6-yl]-hydroxy-(3-methyltriazol-4-yl)methyl]azetidin-1-yl]ethanone;[4-chloro-3-[[4-(1,1-difluoroethyl)phenyl]methyl]-2-ethylquinolin-6-yl]-(1-methylsulfonylazetidin-3-yl)-(3-methyltriazol-4-yl)methanol;[4-chloro-3-[[4-(1,1-difluoroethyl)phenyl]methyl]-2-methoxyquinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol;6-[(2,6-dimethyl-3-pyridinyl)-hydroxy-(3-methyltriazol-4-yl)methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]quinoline-2,4-dicarbonitrile

C117H112Cl3F9N22O8S — CID 158957110

About 1-[3-[[4-chloro-3-[[4-(1,1-difluoroethyl)phenyl]methyl]-2-ethylquinolin-6-yl]-hydroxy-(3-methyltriazol-4-yl)methyl]azetidin-1-yl]ethanone;[4-chloro-3-[[4-(1,1-difluoroethyl)phenyl]methyl]-2-ethylquinolin-6-yl]-(1-methylsulfonylazetidin-3-yl)-(3-methyltriazol-4-yl)methanol;[4-chloro-3-[[4-(1,1-difluoroethyl)phenyl]methyl]-2-methoxyquinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol;6-[(2,6-dimethyl-3-pyridinyl)-hydroxy-(3-methyltriazol-4-yl)methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]quinoline-2,4-dicarbonitrile

1-[3-[[4-chloro-3-[[4-(1,1-difluoroethyl)phenyl]methyl]-2-ethylquinolin-6-yl]-hydroxy-(3-methyltriazol-4-yl)methyl]azetidin-1-yl]ethanone;[4-chloro-3-[[4-(1,1-difluoroethyl)phenyl]methyl]-2-ethylquinolin-6-yl]-(1-methylsulfonylazetidin-3-yl)-(3-methyltriazol-4-yl)methanol;[4-chloro-3-[[4-(1,1-difluoroethyl)phenyl]methyl]-2-methoxyquinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol;6-[(2,6-dimethyl-3-pyridinyl)-hydroxy-(3-methyltriazol-4-yl)methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]quinoline-2,4-dicarbonitrile (PubChem CID 158957110) has the molecular formula C117H112Cl3F9N22O8S and a molecular weight of 2263.74 g/mol. Its IUPAC name is 1-[3-[[4-chloro-3-[[4-(1,1-difluoroethyl)phenyl]methyl]-2-ethylquinolin-6-yl]-hydroxy-(3-methyltriazol-4-yl)methyl]azetidin-1-yl]ethanone;[4-chloro-3-[[4-(1,1-difluoroethyl)phenyl]methyl]-2-ethylquinolin-6-yl]-(1-methylsulfonylazetidin-3-yl)-(3-methyltriazol-4-yl)methanol;[4-chloro-3-[[4-(1,1-difluoroethyl)phenyl]methyl]-2-methoxyquinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol;6-[(2,6-dimethyl-3-pyridinyl)-hydroxy-(3-methyltriazol-4-yl)methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]quinoline-2,4-dicarbonitrile.

Molecular Properties

• Compound Name: 1-[3-[[4-chloro-3-[[4-(1,1-difluoroethyl)phenyl]methyl]-2-ethylquinolin-6-yl]-hydroxy-(3-methyltriazol-4-yl)methyl]azetidin-1-yl]ethanone;[4-chloro-3-[[4-(1,1-difluoroethyl)phenyl]methyl]-2-ethylquinolin-6-yl]-(1-methylsulfonylazetidin-3-yl)-(3-methyltriazol-4-yl)methanol;[4-chloro-3-[[4-(1,1-difluoroethyl)phenyl]methyl]-2-methoxyquinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol;6-[(2,6-dimethyl-3-pyridinyl)-hydroxy-(3-methyltriazol-4-yl)methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]quinoline-2,4-dicarbonitrile
• PubChem CID: 158957110
• Molecular Formula: C117H112Cl3F9N22O8S
• Molecular Weight: 2263.74 g/mol
• Exact Mass: 2260.77
• IUPAC Name: 1-[3-[[4-chloro-3-[[4-(1,1-difluoroethyl)phenyl]methyl]-2-ethylquinolin-6-yl]-hydroxy-(3-methyltriazol-4-yl)methyl]azetidin-1-yl]ethanone;[4-chloro-3-[[4-(1,1-difluoroethyl)phenyl]methyl]-2-ethylquinolin-6-yl]-(1-methylsulfonylazetidin-3-yl)-(3-methyltriazol-4-yl)methanol;[4-chloro-3-[[4-(1,1-difluoroethyl)phenyl]methyl]-2-methoxyquinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol;6-[(2,6-dimethyl-3-pyridinyl)-hydroxy-(3-methyltriazol-4-yl)methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]quinoline-2,4-dicarbonitrile
• SMILES: CCc1nc2ccc(C(O)(c3cnnn3C)C3CN(C(C)=O)C3)cc2c(Cl)c1Cc1ccc(C(C)(F)F)cc1.CCc1nc2ccc(C(O)(c3cnnn3C)C3CN(S(C)(=O)=O)C3)cc2c(Cl)c1Cc1ccc(C(C)(F)F)cc1.COc1nc2ccc(C(O)(c3cnc(C)n3C)c3cnc(C)n3C)cc2c(Cl)c1Cc1ccc(C(C)(F)F)cc1.Cc1ccc(C(O)(c2ccc3nc(C#N)c(Cc4ccc(C(F)(F)F)cc4)c(C#N)c3c2)c2cnnn2C)c(C)n1
• InChI: InChI=1S/C30H30ClF2N5O2.C30H22F3N7O.C29H30ClF2N5O2.C28H30ClF2N5O3S/c1-17-34-15-25(37(17)4)30(39,26-16-35-18(2)38(26)5)21-11-12-24-22(14-21)27(31)23(28(36-24)40-6)13-19-7-9-20(10-8-19)29(3,32)33;1-17-4-10-25(18(2)37-17)29(41,28-16-36-39-40(28)3)21-9-11-26-23(13-21)24(14-34)22(27(15-35)38-26)12-19-5-7-20(8-6-19)30(31,32)33;1-5-24-22(12-18-6-8-19(9-7-18)28(3,31)32)27(30)23-13-20(10-11-25(23)34-24)29(39,26-14-33-35-36(26)4)21-15-37(16-21)17(2)38;1-5-23-21(12-17-6-8-18(9-7-17)27(2,30)31)26(29)22-13-19(10-11-24(22)33-23)28(37,25-14-32-34-35(25)3)20-15-36(16-20)40(4,38)39/h7-12,14-16,39H,13H2,1-6H3;4-11,13,16,41H,12H2,1-3H3;6-11,13-14,21,39H,5,12,15-16H2,1-4H3;6-11,13-14,20,37H,5,12,15-16H2,1-4H3
• InChIKey: JMDKEACCQHXTRX-UHFFFAOYSA-N
• XLogP: 20.38
• TPSA: 387.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 28
• Rotatable Bonds: 27
• Heavy Atoms: 160
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2263.74
LogP ≤ 5	20.38
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	28

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[4-chloro-3-[[4-(1,1-difluoroethyl)phenyl]methyl]-2-ethylquinolin-6-yl]-hydroxy-(3-methyltriazol-4-yl)methyl]azetidin-1-yl]ethanone;[4-chloro-3-[[4-(1,1-difluoroethyl)phenyl]methyl]-2-ethylquinolin-6-yl]-(1-methylsulfonylazetidin-3-yl)-(3-methyltriazol-4-yl)methanol;[4-chloro-3-[[4-(1,1-difluoroethyl)phenyl]methyl]-2-methoxyquinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol;6-[(2,6-dimethyl-3-pyridinyl)-hydroxy-(3-methyltriazol-4-yl)methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]quinoline-2,4-dicarbonitrile?

The IUPAC name of 1-[3-[[4-chloro-3-[[4-(1,1-difluoroethyl)phenyl]methyl]-2-ethylquinolin-6-yl]-hydroxy-(3-methyltriazol-4-yl)methyl]azetidin-1-yl]ethanone;[4-chloro-3-[[4-(1,1-difluoroethyl)phenyl]methyl]-2-ethylquinolin-6-yl]-(1-methylsulfonylazetidin-3-yl)-(3-methyltriazol-4-yl)methanol;[4-chloro-3-[[4-(1,1-difluoroethyl)phenyl]methyl]-2-methoxyquinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol;6-[(2,6-dimethyl-3-pyridinyl)-hydroxy-(3-methyltriazol-4-yl)methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]quinoline-2,4-dicarbonitrile (CID 158957110) is 1-[3-[[4-chloro-3-[[4-(1,1-difluoroethyl)phenyl]methyl]-2-ethylquinolin-6-yl]-hydroxy-(3-methyltriazol-4-yl)methyl]azetidin-1-yl]ethanone;[4-chloro-3-[[4-(1,1-difluoroethyl)phenyl]methyl]-2-ethylquinolin-6-yl]-(1-methylsulfonylazetidin-3-yl)-(3-methyltriazol-4-yl)methanol;[4-chloro-3-[[4-(1,1-difluoroethyl)phenyl]methyl]-2-methoxyquinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol;6-[(2,6-dimethyl-3-pyridinyl)-hydroxy-(3-methyltriazol-4-yl)methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]quinoline-2,4-dicarbonitrile.

What is the SMILES notation for 1-[3-[[4-chloro-3-[[4-(1,1-difluoroethyl)phenyl]methyl]-2-ethylquinolin-6-yl]-hydroxy-(3-methyltriazol-4-yl)methyl]azetidin-1-yl]ethanone;[4-chloro-3-[[4-(1,1-difluoroethyl)phenyl]methyl]-2-ethylquinolin-6-yl]-(1-methylsulfonylazetidin-3-yl)-(3-methyltriazol-4-yl)methanol;[4-chloro-3-[[4-(1,1-difluoroethyl)phenyl]methyl]-2-methoxyquinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol;6-[(2,6-dimethyl-3-pyridinyl)-hydroxy-(3-methyltriazol-4-yl)methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]quinoline-2,4-dicarbonitrile?

The canonical SMILES for 1-[3-[[4-chloro-3-[[4-(1,1-difluoroethyl)phenyl]methyl]-2-ethylquinolin-6-yl]-hydroxy-(3-methyltriazol-4-yl)methyl]azetidin-1-yl]ethanone;[4-chloro-3-[[4-(1,1-difluoroethyl)phenyl]methyl]-2-ethylquinolin-6-yl]-(1-methylsulfonylazetidin-3-yl)-(3-methyltriazol-4-yl)methanol;[4-chloro-3-[[4-(1,1-difluoroethyl)phenyl]methyl]-2-methoxyquinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol;6-[(2,6-dimethyl-3-pyridinyl)-hydroxy-(3-methyltriazol-4-yl)methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]quinoline-2,4-dicarbonitrile is CCc1nc2ccc(C(O)(c3cnnn3C)C3CN(C(C)=O)C3)cc2c(Cl)c1Cc1ccc(C(C)(F)F)cc1.CCc1nc2ccc(C(O)(c3cnnn3C)C3CN(S(C)(=O)=O)C3)cc2c(Cl)c1Cc1ccc(C(C)(F)F)cc1.COc1nc2ccc(C(O)(c3cnc(C)n3C)c3cnc(C)n3C)cc2c(Cl)c1Cc1ccc(C(C)(F)F)cc1.Cc1ccc(C(O)(c2ccc3nc(C#N)c(Cc4ccc(C(F)(F)F)cc4)c(C#N)c3c2)c2cnnn2C)c(C)n1.

What is the InChIKey of 1-[3-[[4-chloro-3-[[4-(1,1-difluoroethyl)phenyl]methyl]-2-ethylquinolin-6-yl]-hydroxy-(3-methyltriazol-4-yl)methyl]azetidin-1-yl]ethanone;[4-chloro-3-[[4-(1,1-difluoroethyl)phenyl]methyl]-2-ethylquinolin-6-yl]-(1-methylsulfonylazetidin-3-yl)-(3-methyltriazol-4-yl)methanol;[4-chloro-3-[[4-(1,1-difluoroethyl)phenyl]methyl]-2-methoxyquinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol;6-[(2,6-dimethyl-3-pyridinyl)-hydroxy-(3-methyltriazol-4-yl)methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]quinoline-2,4-dicarbonitrile?

The InChIKey is JMDKEACCQHXTRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30ClF2N5O2.C30H22F3N7O.C29H30ClF2N5O2.C28H30ClF2N5O3S/c1-17-34-15-25(37(17)4)30(39,26-16-35-18(2)38(26)5)21-11-12-24-22(14-21)27(31)23(28(36-24)40-6)13-19-7-9-20(10-8-19)29(3,32)33;1-17-4-10-25(18(2)37-17)29(41,28-16-36-39-40(28)3)21-9-11-26-23(13-21)24(14-34)22(27(15-35)38-26)12-19-5-7-20(8-6-19)30(31,32)33;1-5-24-22(12-18-6-8-19(9-7-18)28(3,31)32)27(30)23-13-20(10-11-25(23)34-24)29(39,26-14-33-35-36(26)4)21-15-37(16-21)17(2)38;1-5-23-21(12-17-6-8-18(9-7-17)27(2,30)31)26(29)22-13-19(10-11-24(22)33-23)28(37,25-14-32-34-35(25)3)20-15-36(16-20)40(4,38)39/h7-12,14-16,39H,13H2,1-6H3;4-11,13,16,41H,12H2,1-3H3;6-11,13-14,21,39H,5,12,15-16H2,1-4H3;6-11,13-14,20,37H,5,12,15-16H2,1-4H3.

What are the key properties of 1-[3-[[4-chloro-3-[[4-(1,1-difluoroethyl)phenyl]methyl]-2-ethylquinolin-6-yl]-hydroxy-(3-methyltriazol-4-yl)methyl]azetidin-1-yl]ethanone;[4-chloro-3-[[4-(1,1-difluoroethyl)phenyl]methyl]-2-ethylquinolin-6-yl]-(1-methylsulfonylazetidin-3-yl)-(3-methyltriazol-4-yl)methanol;[4-chloro-3-[[4-(1,1-difluoroethyl)phenyl]methyl]-2-methoxyquinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol;6-[(2,6-dimethyl-3-pyridinyl)-hydroxy-(3-methyltriazol-4-yl)methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]quinoline-2,4-dicarbonitrile?

1-[3-[[4-chloro-3-[[4-(1,1-difluoroethyl)phenyl]methyl]-2-ethylquinolin-6-yl]-hydroxy-(3-methyltriazol-4-yl)methyl]azetidin-1-yl]ethanone;[4-chloro-3-[[4-(1,1-difluoroethyl)phenyl]methyl]-2-ethylquinolin-6-yl]-(1-methylsulfonylazetidin-3-yl)-(3-methyltriazol-4-yl)methanol;[4-chloro-3-[[4-(1,1-difluoroethyl)phenyl]methyl]-2-methoxyquinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol;6-[(2,6-dimethyl-3-pyridinyl)-hydroxy-(3-methyltriazol-4-yl)methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]quinoline-2,4-dicarbonitrile has a molecular weight of 2263.74 g/mol, XLogP of 20.38, 27 rotatable bonds, 4 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[[4-chloro-3-[[4-(1,1-difluoroethyl)phenyl]methyl]-2-ethylquinolin-6-yl]-hydroxy-(3-methyltriazol-4-yl)methyl]azetidin-1-yl]ethanone;[4-chloro-3-[[4-(1,1-difluoroethyl)phenyl]methyl]-2-ethylquinolin-6-yl]-(1-methylsulfonylazetidin-3-yl)-(3-methyltriazol-4-yl)methanol;[4-chloro-3-[[4-(1,1-difluoroethyl)phenyl]methyl]-2-methoxyquinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol;6-[(2,6-dimethyl-3-pyridinyl)-hydroxy-(3-methyltriazol-4-yl)methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]quinoline-2,4-dicarbonitrile is sourced from PubChem (CID 158957110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).