1-[(2,4-difluorophenyl)methyl]-6-[5-(3-ethyl-5-methylsulfonylphenyl)furan-2-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile

C27H19F5N2O4S — CID 59726694

About 1-[(2,4-difluorophenyl)methyl]-6-[5-(3-ethyl-5-methylsulfonylphenyl)furan-2-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile

1-[(2,4-difluorophenyl)methyl]-6-[5-(3-ethyl-5-methylsulfonylphenyl)furan-2-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile (PubChem CID 59726694) has the molecular formula C27H19F5N2O4S and a molecular weight of 562.52 g/mol. Its IUPAC name is 1-[(2,4-difluorophenyl)methyl]-6-[5-(3-ethyl-5-methylsulfonylphenyl)furan-2-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 1-[(2,4-difluorophenyl)methyl]-6-[5-(3-ethyl-5-methylsulfonylphenyl)furan-2-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile
• PubChem CID: 59726694
• Molecular Formula: C27H19F5N2O4S
• Molecular Weight: 562.52 g/mol
• Exact Mass: 562.10
• IUPAC Name: 1-[(2,4-difluorophenyl)methyl]-6-[5-(3-ethyl-5-methylsulfonylphenyl)furan-2-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile
• SMILES: CCc1cc(-c2ccc(-c3cc(C(F)(F)F)c(C#N)c(=O)n3Cc3ccc(F)cc3F)o2)cc(S(C)(=O)=O)c1
• InChI: InChI=1S/C27H19F5N2O4S/c1-3-15-8-17(10-19(9-15)39(2,36)37)24-6-7-25(38-24)23-12-21(27(30,31)32)20(13-33)26(35)34(23)14-16-4-5-18(28)11-22(16)29/h4-12H,3,14H2,1-2H3
• InChIKey: TVYAUXOMFXNJQI-UHFFFAOYSA-N
• XLogP: 5.96
• TPSA: 93.07 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.52
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-difluorophenyl)methyl]-6-[5-(3-ethyl-5-methylsulfonylphenyl)furan-2-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile?

The IUPAC name of 1-[(2,4-difluorophenyl)methyl]-6-[5-(3-ethyl-5-methylsulfonylphenyl)furan-2-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile (CID 59726694) is 1-[(2,4-difluorophenyl)methyl]-6-[5-(3-ethyl-5-methylsulfonylphenyl)furan-2-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile.

What is the SMILES notation for 1-[(2,4-difluorophenyl)methyl]-6-[5-(3-ethyl-5-methylsulfonylphenyl)furan-2-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile?

The canonical SMILES for 1-[(2,4-difluorophenyl)methyl]-6-[5-(3-ethyl-5-methylsulfonylphenyl)furan-2-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile is CCc1cc(-c2ccc(-c3cc(C(F)(F)F)c(C#N)c(=O)n3Cc3ccc(F)cc3F)o2)cc(S(C)(=O)=O)c1.

What is the InChIKey of 1-[(2,4-difluorophenyl)methyl]-6-[5-(3-ethyl-5-methylsulfonylphenyl)furan-2-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile?

The InChIKey is TVYAUXOMFXNJQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19F5N2O4S/c1-3-15-8-17(10-19(9-15)39(2,36)37)24-6-7-25(38-24)23-12-21(27(30,31)32)20(13-33)26(35)34(23)14-16-4-5-18(28)11-22(16)29/h4-12H,3,14H2,1-2H3.

What are the key properties of 1-[(2,4-difluorophenyl)methyl]-6-[5-(3-ethyl-5-methylsulfonylphenyl)furan-2-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile?

1-[(2,4-difluorophenyl)methyl]-6-[5-(3-ethyl-5-methylsulfonylphenyl)furan-2-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile has a molecular weight of 562.52 g/mol, XLogP of 5.96, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2,4-difluorophenyl)methyl]-6-[5-(3-ethyl-5-methylsulfonylphenyl)furan-2-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 59726694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).