6-[bis(2,3-dimethylimidazol-4-yl)-hydroxymethyl]-3-[[4-(1,1-difluoroethyl)phenyl]methyl]-2-methoxyquinoline-4-carbonitrile;[4-chloro-3-[[4-(1,1-difluoroethyl)phenyl]methyl]-2-methoxyquinolin-6-yl]-bis(3-methyltriazol-4-yl)methanol;1-[4-[[4-chloro-3-[(4-imidazol-1-ylphenyl)methyl]-2-methoxyquinolin-6-yl]-hydroxy-phenylmethyl]piperidin-1-yl]ethanone;6-[(4-cyanophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-3-[(4-imidazol-1-ylphenyl)methyl]-2-methoxyquinoline-4-carbonitrile

C124H112Cl2F4N24O9 — CID 159873231

About 6-[bis(2,3-dimethylimidazol-4-yl)-hydroxymethyl]-3-[[4-(1,1-difluoroethyl)phenyl]methyl]-2-methoxyquinoline-4-carbonitrile;[4-chloro-3-[[4-(1,1-difluoroethyl)phenyl]methyl]-2-methoxyquinolin-6-yl]-bis(3-methyltriazol-4-yl)methanol;1-[4-[[4-chloro-3-[(4-imidazol-1-ylphenyl)methyl]-2-methoxyquinolin-6-yl]-hydroxy-phenylmethyl]piperidin-1-yl]ethanone;6-[(4-cyanophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-3-[(4-imidazol-1-ylphenyl)methyl]-2-methoxyquinoline-4-carbonitrile

6-[bis(2,3-dimethylimidazol-4-yl)-hydroxymethyl]-3-[[4-(1,1-difluoroethyl)phenyl]methyl]-2-methoxyquinoline-4-carbonitrile;[4-chloro-3-[[4-(1,1-difluoroethyl)phenyl]methyl]-2-methoxyquinolin-6-yl]-bis(3-methyltriazol-4-yl)methanol;1-[4-[[4-chloro-3-[(4-imidazol-1-ylphenyl)methyl]-2-methoxyquinolin-6-yl]-hydroxy-phenylmethyl]piperidin-1-yl]ethanone;6-[(4-cyanophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-3-[(4-imidazol-1-ylphenyl)methyl]-2-methoxyquinoline-4-carbonitrile (PubChem CID 159873231) has the molecular formula C124H112Cl2F4N24O9 and a molecular weight of 2229.32 g/mol. Its IUPAC name is 6-[bis(2,3-dimethylimidazol-4-yl)-hydroxymethyl]-3-[[4-(1,1-difluoroethyl)phenyl]methyl]-2-methoxyquinoline-4-carbonitrile;[4-chloro-3-[[4-(1,1-difluoroethyl)phenyl]methyl]-2-methoxyquinolin-6-yl]-bis(3-methyltriazol-4-yl)methanol;1-[4-[[4-chloro-3-[(4-imidazol-1-ylphenyl)methyl]-2-methoxyquinolin-6-yl]-hydroxy-phenylmethyl]piperidin-1-yl]ethanone;6-[(4-cyanophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-3-[(4-imidazol-1-ylphenyl)methyl]-2-methoxyquinoline-4-carbonitrile.

Molecular Properties

• Compound Name: 6-[bis(2,3-dimethylimidazol-4-yl)-hydroxymethyl]-3-[[4-(1,1-difluoroethyl)phenyl]methyl]-2-methoxyquinoline-4-carbonitrile;[4-chloro-3-[[4-(1,1-difluoroethyl)phenyl]methyl]-2-methoxyquinolin-6-yl]-bis(3-methyltriazol-4-yl)methanol;1-[4-[[4-chloro-3-[(4-imidazol-1-ylphenyl)methyl]-2-methoxyquinolin-6-yl]-hydroxy-phenylmethyl]piperidin-1-yl]ethanone;6-[(4-cyanophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-3-[(4-imidazol-1-ylphenyl)methyl]-2-methoxyquinoline-4-carbonitrile
• PubChem CID: 159873231
• Molecular Formula: C124H112Cl2F4N24O9
• Molecular Weight: 2229.32 g/mol
• Exact Mass: 2226.84
• IUPAC Name: 6-[bis(2,3-dimethylimidazol-4-yl)-hydroxymethyl]-3-[[4-(1,1-difluoroethyl)phenyl]methyl]-2-methoxyquinoline-4-carbonitrile;[4-chloro-3-[[4-(1,1-difluoroethyl)phenyl]methyl]-2-methoxyquinolin-6-yl]-bis(3-methyltriazol-4-yl)methanol;1-[4-[[4-chloro-3-[(4-imidazol-1-ylphenyl)methyl]-2-methoxyquinolin-6-yl]-hydroxy-phenylmethyl]piperidin-1-yl]ethanone;6-[(4-cyanophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-3-[(4-imidazol-1-ylphenyl)methyl]-2-methoxyquinoline-4-carbonitrile
• SMILES: COc1nc2ccc(C(O)(c3ccc(C#N)cc3)c3cncn3C)cc2c(C#N)c1Cc1ccc(-n2ccnc2)cc1.COc1nc2ccc(C(O)(c3ccccc3)C3CCN(C(C)=O)CC3)cc2c(Cl)c1Cc1ccc(-n2ccnc2)cc1.COc1nc2ccc(C(O)(c3cnc(C)n3C)c3cnc(C)n3C)cc2c(C#N)c1Cc1ccc(C(C)(F)F)cc1.COc1nc2ccc(C(O)(c3cnnn3C)c3cnnn3C)cc2c(Cl)c1Cc1ccc(C(C)(F)F)cc1
• InChI: InChI=1S/C34H33ClN4O3.C33H25N7O2.C31H30F2N6O2.C26H24ClF2N7O2/c1-23(40)38-17-14-26(15-18-38)34(41,25-6-4-3-5-7-25)27-10-13-31-29(21-27)32(35)30(33(37-31)42-2)20-24-8-11-28(12-9-24)39-19-16-36-22-39;1-39-20-37-19-31(39)33(41,24-7-3-23(17-34)4-8-24)25-9-12-30-27(16-25)29(18-35)28(32(38-30)42-2)15-22-5-10-26(11-6-22)40-14-13-36-21-40;1-18-35-16-27(38(18)4)31(40,28-17-36-19(2)39(28)5)22-11-12-26-23(14-22)25(15-34)24(29(37-26)41-6)13-20-7-9-21(10-8-20)30(3,32)33;1-25(28,29)16-7-5-15(6-8-16)11-19-23(27)18-12-17(9-10-20(18)32-24(19)38-4)26(37,21-13-30-33-35(21)2)22-14-31-34-36(22)3/h3-13,16,19,21-22,26,41H,14-15,17-18,20H2,1-2H3;3-14,16,19-21,41H,15H2,1-2H3;7-12,14,16-17,40H,13H2,1-6H3;5-10,12-14,37H,11H2,1-4H3
• InChIKey: NSOOFNYEVILKOF-UHFFFAOYSA-N
• XLogP: 20.27
• TPSA: 411.60 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 32
• Rotatable Bonds: 28
• Heavy Atoms: 163
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2229.32
LogP ≤ 5	20.27
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	32

Frequently Asked Questions

What is the IUPAC name of 6-[bis(2,3-dimethylimidazol-4-yl)-hydroxymethyl]-3-[[4-(1,1-difluoroethyl)phenyl]methyl]-2-methoxyquinoline-4-carbonitrile;[4-chloro-3-[[4-(1,1-difluoroethyl)phenyl]methyl]-2-methoxyquinolin-6-yl]-bis(3-methyltriazol-4-yl)methanol;1-[4-[[4-chloro-3-[(4-imidazol-1-ylphenyl)methyl]-2-methoxyquinolin-6-yl]-hydroxy-phenylmethyl]piperidin-1-yl]ethanone;6-[(4-cyanophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-3-[(4-imidazol-1-ylphenyl)methyl]-2-methoxyquinoline-4-carbonitrile?

The IUPAC name of 6-[bis(2,3-dimethylimidazol-4-yl)-hydroxymethyl]-3-[[4-(1,1-difluoroethyl)phenyl]methyl]-2-methoxyquinoline-4-carbonitrile;[4-chloro-3-[[4-(1,1-difluoroethyl)phenyl]methyl]-2-methoxyquinolin-6-yl]-bis(3-methyltriazol-4-yl)methanol;1-[4-[[4-chloro-3-[(4-imidazol-1-ylphenyl)methyl]-2-methoxyquinolin-6-yl]-hydroxy-phenylmethyl]piperidin-1-yl]ethanone;6-[(4-cyanophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-3-[(4-imidazol-1-ylphenyl)methyl]-2-methoxyquinoline-4-carbonitrile (CID 159873231) is 6-[bis(2,3-dimethylimidazol-4-yl)-hydroxymethyl]-3-[[4-(1,1-difluoroethyl)phenyl]methyl]-2-methoxyquinoline-4-carbonitrile;[4-chloro-3-[[4-(1,1-difluoroethyl)phenyl]methyl]-2-methoxyquinolin-6-yl]-bis(3-methyltriazol-4-yl)methanol;1-[4-[[4-chloro-3-[(4-imidazol-1-ylphenyl)methyl]-2-methoxyquinolin-6-yl]-hydroxy-phenylmethyl]piperidin-1-yl]ethanone;6-[(4-cyanophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-3-[(4-imidazol-1-ylphenyl)methyl]-2-methoxyquinoline-4-carbonitrile.

What is the SMILES notation for 6-[bis(2,3-dimethylimidazol-4-yl)-hydroxymethyl]-3-[[4-(1,1-difluoroethyl)phenyl]methyl]-2-methoxyquinoline-4-carbonitrile;[4-chloro-3-[[4-(1,1-difluoroethyl)phenyl]methyl]-2-methoxyquinolin-6-yl]-bis(3-methyltriazol-4-yl)methanol;1-[4-[[4-chloro-3-[(4-imidazol-1-ylphenyl)methyl]-2-methoxyquinolin-6-yl]-hydroxy-phenylmethyl]piperidin-1-yl]ethanone;6-[(4-cyanophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-3-[(4-imidazol-1-ylphenyl)methyl]-2-methoxyquinoline-4-carbonitrile?

The canonical SMILES for 6-[bis(2,3-dimethylimidazol-4-yl)-hydroxymethyl]-3-[[4-(1,1-difluoroethyl)phenyl]methyl]-2-methoxyquinoline-4-carbonitrile;[4-chloro-3-[[4-(1,1-difluoroethyl)phenyl]methyl]-2-methoxyquinolin-6-yl]-bis(3-methyltriazol-4-yl)methanol;1-[4-[[4-chloro-3-[(4-imidazol-1-ylphenyl)methyl]-2-methoxyquinolin-6-yl]-hydroxy-phenylmethyl]piperidin-1-yl]ethanone;6-[(4-cyanophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-3-[(4-imidazol-1-ylphenyl)methyl]-2-methoxyquinoline-4-carbonitrile is COc1nc2ccc(C(O)(c3ccc(C#N)cc3)c3cncn3C)cc2c(C#N)c1Cc1ccc(-n2ccnc2)cc1.COc1nc2ccc(C(O)(c3ccccc3)C3CCN(C(C)=O)CC3)cc2c(Cl)c1Cc1ccc(-n2ccnc2)cc1.COc1nc2ccc(C(O)(c3cnc(C)n3C)c3cnc(C)n3C)cc2c(C#N)c1Cc1ccc(C(C)(F)F)cc1.COc1nc2ccc(C(O)(c3cnnn3C)c3cnnn3C)cc2c(Cl)c1Cc1ccc(C(C)(F)F)cc1.

What is the InChIKey of 6-[bis(2,3-dimethylimidazol-4-yl)-hydroxymethyl]-3-[[4-(1,1-difluoroethyl)phenyl]methyl]-2-methoxyquinoline-4-carbonitrile;[4-chloro-3-[[4-(1,1-difluoroethyl)phenyl]methyl]-2-methoxyquinolin-6-yl]-bis(3-methyltriazol-4-yl)methanol;1-[4-[[4-chloro-3-[(4-imidazol-1-ylphenyl)methyl]-2-methoxyquinolin-6-yl]-hydroxy-phenylmethyl]piperidin-1-yl]ethanone;6-[(4-cyanophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-3-[(4-imidazol-1-ylphenyl)methyl]-2-methoxyquinoline-4-carbonitrile?

The InChIKey is NSOOFNYEVILKOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33ClN4O3.C33H25N7O2.C31H30F2N6O2.C26H24ClF2N7O2/c1-23(40)38-17-14-26(15-18-38)34(41,25-6-4-3-5-7-25)27-10-13-31-29(21-27)32(35)30(33(37-31)42-2)20-24-8-11-28(12-9-24)39-19-16-36-22-39;1-39-20-37-19-31(39)33(41,24-7-3-23(17-34)4-8-24)25-9-12-30-27(16-25)29(18-35)28(32(38-30)42-2)15-22-5-10-26(11-6-22)40-14-13-36-21-40;1-18-35-16-27(38(18)4)31(40,28-17-36-19(2)39(28)5)22-11-12-26-23(14-22)25(15-34)24(29(37-26)41-6)13-20-7-9-21(10-8-20)30(3,32)33;1-25(28,29)16-7-5-15(6-8-16)11-19-23(27)18-12-17(9-10-20(18)32-24(19)38-4)26(37,21-13-30-33-35(21)2)22-14-31-34-36(22)3/h3-13,16,19,21-22,26,41H,14-15,17-18,20H2,1-2H3;3-14,16,19-21,41H,15H2,1-2H3;7-12,14,16-17,40H,13H2,1-6H3;5-10,12-14,37H,11H2,1-4H3.

What are the key properties of 6-[bis(2,3-dimethylimidazol-4-yl)-hydroxymethyl]-3-[[4-(1,1-difluoroethyl)phenyl]methyl]-2-methoxyquinoline-4-carbonitrile;[4-chloro-3-[[4-(1,1-difluoroethyl)phenyl]methyl]-2-methoxyquinolin-6-yl]-bis(3-methyltriazol-4-yl)methanol;1-[4-[[4-chloro-3-[(4-imidazol-1-ylphenyl)methyl]-2-methoxyquinolin-6-yl]-hydroxy-phenylmethyl]piperidin-1-yl]ethanone;6-[(4-cyanophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-3-[(4-imidazol-1-ylphenyl)methyl]-2-methoxyquinoline-4-carbonitrile?

6-[bis(2,3-dimethylimidazol-4-yl)-hydroxymethyl]-3-[[4-(1,1-difluoroethyl)phenyl]methyl]-2-methoxyquinoline-4-carbonitrile;[4-chloro-3-[[4-(1,1-difluoroethyl)phenyl]methyl]-2-methoxyquinolin-6-yl]-bis(3-methyltriazol-4-yl)methanol;1-[4-[[4-chloro-3-[(4-imidazol-1-ylphenyl)methyl]-2-methoxyquinolin-6-yl]-hydroxy-phenylmethyl]piperidin-1-yl]ethanone;6-[(4-cyanophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-3-[(4-imidazol-1-ylphenyl)methyl]-2-methoxyquinoline-4-carbonitrile has a molecular weight of 2229.32 g/mol, XLogP of 20.27, 28 rotatable bonds, 4 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[bis(2,3-dimethylimidazol-4-yl)-hydroxymethyl]-3-[[4-(1,1-difluoroethyl)phenyl]methyl]-2-methoxyquinoline-4-carbonitrile;[4-chloro-3-[[4-(1,1-difluoroethyl)phenyl]methyl]-2-methoxyquinolin-6-yl]-bis(3-methyltriazol-4-yl)methanol;1-[4-[[4-chloro-3-[(4-imidazol-1-ylphenyl)methyl]-2-methoxyquinolin-6-yl]-hydroxy-phenylmethyl]piperidin-1-yl]ethanone;6-[(4-cyanophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-3-[(4-imidazol-1-ylphenyl)methyl]-2-methoxyquinoline-4-carbonitrile is sourced from PubChem (CID 159873231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).