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

C25H13F5N2O4 — CID 59726738

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

6-[5-(1,3-benzodioxol-5-yl)furan-2-yl]-1-[(2,4-difluorophenyl)methyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile (PubChem CID 59726738) has the molecular formula C25H13F5N2O4 and a molecular weight of 500.38 g/mol. Its IUPAC name is 6-[5-(1,3-benzodioxol-5-yl)furan-2-yl]-1-[(2,4-difluorophenyl)methyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-[5-(1,3-benzodioxol-5-yl)furan-2-yl]-1-[(2,4-difluorophenyl)methyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile
• PubChem CID: 59726738
• Molecular Formula: C25H13F5N2O4
• Molecular Weight: 500.38 g/mol
• Exact Mass: 500.08
• IUPAC Name: 6-[5-(1,3-benzodioxol-5-yl)furan-2-yl]-1-[(2,4-difluorophenyl)methyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile
• SMILES: N#Cc1c(C(F)(F)F)cc(-c2ccc(-c3ccc4c(c3)OCO4)o2)n(Cc2ccc(F)cc2F)c1=O
• InChI: InChI=1S/C25H13F5N2O4/c26-15-3-1-14(18(27)8-15)11-32-19(9-17(25(28,29)30)16(10-31)24(32)33)21-6-5-20(36-21)13-2-4-22-23(7-13)35-12-34-22/h1-9H,11-12H2
• InChIKey: LUOOSMFFSMOUDJ-UHFFFAOYSA-N
• XLogP: 5.72
• TPSA: 77.39 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.38
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 6-[5-(1,3-benzodioxol-5-yl)furan-2-yl]-1-[(2,4-difluorophenyl)methyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile (CID 59726738) is 6-[5-(1,3-benzodioxol-5-yl)furan-2-yl]-1-[(2,4-difluorophenyl)methyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile.

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

The canonical SMILES for 6-[5-(1,3-benzodioxol-5-yl)furan-2-yl]-1-[(2,4-difluorophenyl)methyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile is N#Cc1c(C(F)(F)F)cc(-c2ccc(-c3ccc4c(c3)OCO4)o2)n(Cc2ccc(F)cc2F)c1=O.

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

The InChIKey is LUOOSMFFSMOUDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H13F5N2O4/c26-15-3-1-14(18(27)8-15)11-32-19(9-17(25(28,29)30)16(10-31)24(32)33)21-6-5-20(36-21)13-2-4-22-23(7-13)35-12-34-22/h1-9H,11-12H2.

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

6-[5-(1,3-benzodioxol-5-yl)furan-2-yl]-1-[(2,4-difluorophenyl)methyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile has a molecular weight of 500.38 g/mol, XLogP of 5.72, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[5-(1,3-benzodioxol-5-yl)furan-2-yl]-1-[(2,4-difluorophenyl)methyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 59726738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).