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

IUPAC6-[5-(1,3-benzodioxol-5-yl)furan-2-yl]-1-[(2,4-difluorophenyl)methyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESN#Cc1c(C(F)(F)F)cc(-c2ccc(-c3ccc4c(c3)OCO4)o2)n(Cc2ccc(F)cc2F)c1=O
InChIInChI=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
InChIKeyLUOOSMFFSMOUDJ-UHFFFAOYSA-N
MW500.38 g/mol
LogP5.72
Rot. Bonds4

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 Name6-[5-(1,3-benzodioxol-5-yl)furan-2-yl]-1-[(2,4-difluorophenyl)methyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile
PubChem CID59726738
Molecular FormulaC25H13F5N2O4
Molecular Weight500.38 g/mol
Exact Mass500.08
IUPAC Name6-[5-(1,3-benzodioxol-5-yl)furan-2-yl]-1-[(2,4-difluorophenyl)methyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESN#Cc1c(C(F)(F)F)cc(-c2ccc(-c3ccc4c(c3)OCO4)o2)n(Cc2ccc(F)cc2F)c1=O
InChIInChI=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
InChIKeyLUOOSMFFSMOUDJ-UHFFFAOYSA-N
XLogP5.72
TPSA77.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.38
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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).