3-[3-(1,1-difluoroethyl)phenyl]-6-[hydroxy-(3-methylimidazol-4-yl)-(3-methyltriazol-4-yl)methyl]-2-methoxyquinoline-4-carbonitrile

C27H23F2N7O2 — CID 118014396

About 3-[3-(1,1-difluoroethyl)phenyl]-6-[hydroxy-(3-methylimidazol-4-yl)-(3-methyltriazol-4-yl)methyl]-2-methoxyquinoline-4-carbonitrile

3-[3-(1,1-difluoroethyl)phenyl]-6-[hydroxy-(3-methylimidazol-4-yl)-(3-methyltriazol-4-yl)methyl]-2-methoxyquinoline-4-carbonitrile (PubChem CID 118014396) has the molecular formula C27H23F2N7O2 and a molecular weight of 515.52 g/mol. Its IUPAC name is 3-[3-(1,1-difluoroethyl)phenyl]-6-[hydroxy-(3-methylimidazol-4-yl)-(3-methyltriazol-4-yl)methyl]-2-methoxyquinoline-4-carbonitrile.

Molecular Properties

• Compound Name: 3-[3-(1,1-difluoroethyl)phenyl]-6-[hydroxy-(3-methylimidazol-4-yl)-(3-methyltriazol-4-yl)methyl]-2-methoxyquinoline-4-carbonitrile
• PubChem CID: 118014396
• Molecular Formula: C27H23F2N7O2
• Molecular Weight: 515.52 g/mol
• Exact Mass: 515.19
• IUPAC Name: 3-[3-(1,1-difluoroethyl)phenyl]-6-[hydroxy-(3-methylimidazol-4-yl)-(3-methyltriazol-4-yl)methyl]-2-methoxyquinoline-4-carbonitrile
• SMILES: COc1nc2ccc(C(O)(c3cncn3C)c3cnnn3C)cc2c(C#N)c1-c1cccc(C(C)(F)F)c1
• InChI: InChI=1S/C27H23F2N7O2/c1-26(28,29)17-7-5-6-16(10-17)24-20(12-30)19-11-18(8-9-21(19)33-25(24)38-4)27(37,22-13-31-15-35(22)2)23-14-32-34-36(23)3/h5-11,13-15,37H,1-4H3
• InChIKey: MRQWRNAEIIZBHP-UHFFFAOYSA-N
• XLogP: 4.04
• TPSA: 114.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.52
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[3-(1,1-difluoroethyl)phenyl]-6-[hydroxy-(3-methylimidazol-4-yl)-(3-methyltriazol-4-yl)methyl]-2-methoxyquinoline-4-carbonitrile?

The IUPAC name of 3-[3-(1,1-difluoroethyl)phenyl]-6-[hydroxy-(3-methylimidazol-4-yl)-(3-methyltriazol-4-yl)methyl]-2-methoxyquinoline-4-carbonitrile (CID 118014396) is 3-[3-(1,1-difluoroethyl)phenyl]-6-[hydroxy-(3-methylimidazol-4-yl)-(3-methyltriazol-4-yl)methyl]-2-methoxyquinoline-4-carbonitrile.

What is the SMILES notation for 3-[3-(1,1-difluoroethyl)phenyl]-6-[hydroxy-(3-methylimidazol-4-yl)-(3-methyltriazol-4-yl)methyl]-2-methoxyquinoline-4-carbonitrile?

The canonical SMILES for 3-[3-(1,1-difluoroethyl)phenyl]-6-[hydroxy-(3-methylimidazol-4-yl)-(3-methyltriazol-4-yl)methyl]-2-methoxyquinoline-4-carbonitrile is COc1nc2ccc(C(O)(c3cncn3C)c3cnnn3C)cc2c(C#N)c1-c1cccc(C(C)(F)F)c1.

What is the InChIKey of 3-[3-(1,1-difluoroethyl)phenyl]-6-[hydroxy-(3-methylimidazol-4-yl)-(3-methyltriazol-4-yl)methyl]-2-methoxyquinoline-4-carbonitrile?

The InChIKey is MRQWRNAEIIZBHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F2N7O2/c1-26(28,29)17-7-5-6-16(10-17)24-20(12-30)19-11-18(8-9-21(19)33-25(24)38-4)27(37,22-13-31-15-35(22)2)23-14-32-34-36(23)3/h5-11,13-15,37H,1-4H3.

What are the key properties of 3-[3-(1,1-difluoroethyl)phenyl]-6-[hydroxy-(3-methylimidazol-4-yl)-(3-methyltriazol-4-yl)methyl]-2-methoxyquinoline-4-carbonitrile?

3-[3-(1,1-difluoroethyl)phenyl]-6-[hydroxy-(3-methylimidazol-4-yl)-(3-methyltriazol-4-yl)methyl]-2-methoxyquinoline-4-carbonitrile has a molecular weight of 515.52 g/mol, XLogP of 4.04, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-(1,1-difluoroethyl)phenyl]-6-[hydroxy-(3-methylimidazol-4-yl)-(3-methyltriazol-4-yl)methyl]-2-methoxyquinoline-4-carbonitrile is sourced from PubChem (CID 118014396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).