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

C26H14F8N2O4S — CID 59726353

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

1-[(2,4-difluorophenyl)methyl]-6-[4-[3-methylsulfonyl-5-(trifluoromethyl)phenyl]furan-2-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile (PubChem CID 59726353) has the molecular formula C26H14F8N2O4S and a molecular weight of 602.46 g/mol. Its IUPAC name is 1-[(2,4-difluorophenyl)methyl]-6-[4-[3-methylsulfonyl-5-(trifluoromethyl)phenyl]furan-2-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 1-[(2,4-difluorophenyl)methyl]-6-[4-[3-methylsulfonyl-5-(trifluoromethyl)phenyl]furan-2-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile
• PubChem CID: 59726353
• Molecular Formula: C26H14F8N2O4S
• Molecular Weight: 602.46 g/mol
• Exact Mass: 602.05
• IUPAC Name: 1-[(2,4-difluorophenyl)methyl]-6-[4-[3-methylsulfonyl-5-(trifluoromethyl)phenyl]furan-2-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile
• SMILES: CS(=O)(=O)c1cc(-c2coc(-c3cc(C(F)(F)F)c(C#N)c(=O)n3Cc3ccc(F)cc3F)c2)cc(C(F)(F)F)c1
• InChI: InChI=1S/C26H14F8N2O4S/c1-41(38,39)18-5-14(4-16(7-18)25(29,30)31)15-6-23(40-12-15)22-9-20(26(32,33)34)19(10-35)24(37)36(22)11-13-2-3-17(27)8-21(13)28/h2-9,12H,11H2,1H3
• InChIKey: IDISDMHKRLVHEW-UHFFFAOYSA-N
• XLogP: 6.41
• TPSA: 93.07 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.46
LogP ≤ 5	6.41
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-[4-[3-methylsulfonyl-5-(trifluoromethyl)phenyl]furan-2-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile?

The IUPAC name of 1-[(2,4-difluorophenyl)methyl]-6-[4-[3-methylsulfonyl-5-(trifluoromethyl)phenyl]furan-2-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile (CID 59726353) is 1-[(2,4-difluorophenyl)methyl]-6-[4-[3-methylsulfonyl-5-(trifluoromethyl)phenyl]furan-2-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile.

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

The canonical SMILES for 1-[(2,4-difluorophenyl)methyl]-6-[4-[3-methylsulfonyl-5-(trifluoromethyl)phenyl]furan-2-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile is CS(=O)(=O)c1cc(-c2coc(-c3cc(C(F)(F)F)c(C#N)c(=O)n3Cc3ccc(F)cc3F)c2)cc(C(F)(F)F)c1.

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

The InChIKey is IDISDMHKRLVHEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H14F8N2O4S/c1-41(38,39)18-5-14(4-16(7-18)25(29,30)31)15-6-23(40-12-15)22-9-20(26(32,33)34)19(10-35)24(37)36(22)11-13-2-3-17(27)8-21(13)28/h2-9,12H,11H2,1H3.

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

1-[(2,4-difluorophenyl)methyl]-6-[4-[3-methylsulfonyl-5-(trifluoromethyl)phenyl]furan-2-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile has a molecular weight of 602.46 g/mol, XLogP of 6.41, 5 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-[4-[3-methylsulfonyl-5-(trifluoromethyl)phenyl]furan-2-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 59726353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).