1-[(2,4-difluorophenyl)methyl]-6-[4-[3-[difluoro(phosphanyl)methyl]-5-methylsulfinylphenyl]thiophen-2-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile

C26H16F7N2O2PS2 — CID 143195321

About 1-[(2,4-difluorophenyl)methyl]-6-[4-[3-[difluoro(phosphanyl)methyl]-5-methylsulfinylphenyl]thiophen-2-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile

1-[(2,4-difluorophenyl)methyl]-6-[4-[3-[difluoro(phosphanyl)methyl]-5-methylsulfinylphenyl]thiophen-2-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile (PubChem CID 143195321) has the molecular formula C26H16F7N2O2PS2 and a molecular weight of 616.52 g/mol. Its IUPAC name is 1-[(2,4-difluorophenyl)methyl]-6-[4-[3-[difluoro(phosphanyl)methyl]-5-methylsulfinylphenyl]thiophen-2-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 1-[(2,4-difluorophenyl)methyl]-6-[4-[3-[difluoro(phosphanyl)methyl]-5-methylsulfinylphenyl]thiophen-2-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile
• PubChem CID: 143195321
• Molecular Formula: C26H16F7N2O2PS2
• Molecular Weight: 616.52 g/mol
• Exact Mass: 616.03
• IUPAC Name: 1-[(2,4-difluorophenyl)methyl]-6-[4-[3-[difluoro(phosphanyl)methyl]-5-methylsulfinylphenyl]thiophen-2-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile
• SMILES: CS(=O)c1cc(-c2csc(-c3cc(C(F)(F)F)c(C#N)c(=O)n3Cc3ccc(F)cc3F)c2)cc(C(F)(F)P)c1
• InChI: InChI=1S/C26H16F7N2O2PS2/c1-40(37)18-5-14(4-16(7-18)26(32,33)38)15-6-23(39-12-15)22-9-20(25(29,30)31)19(10-34)24(36)35(22)11-13-2-3-17(27)8-21(13)28/h2-9,12H,11,38H2,1H3
• InChIKey: HWJTYJZZBKRWAE-UHFFFAOYSA-N
• XLogP: 7.12
• TPSA: 62.86 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.52
LogP ≤ 5	7.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-difluorophenyl)methyl]-6-[4-[3-[difluoro(phosphanyl)methyl]-5-methylsulfinylphenyl]thiophen-2-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile?

The IUPAC name of 1-[(2,4-difluorophenyl)methyl]-6-[4-[3-[difluoro(phosphanyl)methyl]-5-methylsulfinylphenyl]thiophen-2-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile (CID 143195321) is 1-[(2,4-difluorophenyl)methyl]-6-[4-[3-[difluoro(phosphanyl)methyl]-5-methylsulfinylphenyl]thiophen-2-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile.

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

The canonical SMILES for 1-[(2,4-difluorophenyl)methyl]-6-[4-[3-[difluoro(phosphanyl)methyl]-5-methylsulfinylphenyl]thiophen-2-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile is CS(=O)c1cc(-c2csc(-c3cc(C(F)(F)F)c(C#N)c(=O)n3Cc3ccc(F)cc3F)c2)cc(C(F)(F)P)c1.

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

The InChIKey is HWJTYJZZBKRWAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16F7N2O2PS2/c1-40(37)18-5-14(4-16(7-18)26(32,33)38)15-6-23(39-12-15)22-9-20(25(29,30)31)19(10-34)24(36)35(22)11-13-2-3-17(27)8-21(13)28/h2-9,12H,11,38H2,1H3.

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

1-[(2,4-difluorophenyl)methyl]-6-[4-[3-[difluoro(phosphanyl)methyl]-5-methylsulfinylphenyl]thiophen-2-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile has a molecular weight of 616.52 g/mol, XLogP of 7.12, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2,4-difluorophenyl)methyl]-6-[4-[3-[difluoro(phosphanyl)methyl]-5-methylsulfinylphenyl]thiophen-2-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 143195321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).