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

C26H17F5N2O4S — CID 67389877

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

1-[(2,4-difluorophenyl)methyl]-6-[5-(3-ethylsulfonylphenyl)furan-2-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile (PubChem CID 67389877) has the molecular formula C26H17F5N2O4S and a molecular weight of 548.49 g/mol. Its IUPAC name is 1-[(2,4-difluorophenyl)methyl]-6-[5-(3-ethylsulfonylphenyl)furan-2-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 1-[(2,4-difluorophenyl)methyl]-6-[5-(3-ethylsulfonylphenyl)furan-2-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile
• PubChem CID: 67389877
• Molecular Formula: C26H17F5N2O4S
• Molecular Weight: 548.49 g/mol
• Exact Mass: 548.08
• IUPAC Name: 1-[(2,4-difluorophenyl)methyl]-6-[5-(3-ethylsulfonylphenyl)furan-2-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile
• SMILES: CCS(=O)(=O)c1cccc(-c2ccc(-c3cc(C(F)(F)F)c(C#N)c(=O)n3Cc3ccc(F)cc3F)o2)c1
• InChI: InChI=1S/C26H17F5N2O4S/c1-2-38(35,36)18-5-3-4-15(10-18)23-8-9-24(37-23)22-12-20(26(29,30)31)19(13-32)25(34)33(22)14-16-6-7-17(27)11-21(16)28/h3-12H,2,14H2,1H3
• InChIKey: GYJBASYPLGYRKK-UHFFFAOYSA-N
• XLogP: 5.79
• TPSA: 93.07 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.49
LogP ≤ 5	5.79
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-ethylsulfonylphenyl)furan-2-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile?

The IUPAC name of 1-[(2,4-difluorophenyl)methyl]-6-[5-(3-ethylsulfonylphenyl)furan-2-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile (CID 67389877) is 1-[(2,4-difluorophenyl)methyl]-6-[5-(3-ethylsulfonylphenyl)furan-2-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile.

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

The canonical SMILES for 1-[(2,4-difluorophenyl)methyl]-6-[5-(3-ethylsulfonylphenyl)furan-2-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile is CCS(=O)(=O)c1cccc(-c2ccc(-c3cc(C(F)(F)F)c(C#N)c(=O)n3Cc3ccc(F)cc3F)o2)c1.

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

The InChIKey is GYJBASYPLGYRKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17F5N2O4S/c1-2-38(35,36)18-5-3-4-15(10-18)23-8-9-24(37-23)22-12-20(26(29,30)31)19(13-32)25(34)33(22)14-16-6-7-17(27)11-21(16)28/h3-12H,2,14H2,1H3.

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

1-[(2,4-difluorophenyl)methyl]-6-[5-(3-ethylsulfonylphenyl)furan-2-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile has a molecular weight of 548.49 g/mol, XLogP of 5.79, 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-ethylsulfonylphenyl)furan-2-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 67389877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).