5-[3-[[2-(difluoromethoxy)phenyl]methyl]-2-[[3-(5-oxo-2H-pyrrol-1-yl)phenoxy]methyl]benzimidazol-5-yl]-1H-pyridin-2-one

C31H24F2N4O4 — CID 155294524

IUPAC5-[3-[[2-(difluoromethoxy)phenyl]methyl]-2-[[3-(5-oxo-2H-pyrrol-1-yl)phenoxy]methyl]benzimidazol-5-yl]-1H-pyridin-2-one
SMILESO=C1C=CCN1c1cccc(OCc2nc3ccc(-c4ccc(=O)[nH]c4)cc3n2Cc2ccccc2OC(F)F)c1
InChIInChI=1S/C31H24F2N4O4/c32-31(33)41-27-8-2-1-5-22(27)18-37-26-15-20(21-11-13-29(38)34-17-21)10-12-25(26)35-28(37)19-40-24-7-3-6-23(16-24)36-14-4-9-30(36)39/h1-13,15-17,31H,14,18-19H2,(H,34,38)
InChIKeyFYRSJGXGUHSONL-UHFFFAOYSA-N
MW554.55 g/mol
LogP5.52
Rot. Bonds9

About 5-[3-[[2-(difluoromethoxy)phenyl]methyl]-2-[[3-(5-oxo-2H-pyrrol-1-yl)phenoxy]methyl]benzimidazol-5-yl]-1H-pyridin-2-one

5-[3-[[2-(difluoromethoxy)phenyl]methyl]-2-[[3-(5-oxo-2H-pyrrol-1-yl)phenoxy]methyl]benzimidazol-5-yl]-1H-pyridin-2-one (PubChem CID 155294524) has the molecular formula C31H24F2N4O4 and a molecular weight of 554.55 g/mol. Its IUPAC name is 5-[3-[[2-(difluoromethoxy)phenyl]methyl]-2-[[3-(5-oxo-2H-pyrrol-1-yl)phenoxy]methyl]benzimidazol-5-yl]-1H-pyridin-2-one.

Molecular Properties

Compound Name5-[3-[[2-(difluoromethoxy)phenyl]methyl]-2-[[3-(5-oxo-2H-pyrrol-1-yl)phenoxy]methyl]benzimidazol-5-yl]-1H-pyridin-2-one
PubChem CID155294524
Molecular FormulaC31H24F2N4O4
Molecular Weight554.55 g/mol
Exact Mass554.18
IUPAC Name5-[3-[[2-(difluoromethoxy)phenyl]methyl]-2-[[3-(5-oxo-2H-pyrrol-1-yl)phenoxy]methyl]benzimidazol-5-yl]-1H-pyridin-2-one
SMILESO=C1C=CCN1c1cccc(OCc2nc3ccc(-c4ccc(=O)[nH]c4)cc3n2Cc2ccccc2OC(F)F)c1
InChIInChI=1S/C31H24F2N4O4/c32-31(33)41-27-8-2-1-5-22(27)18-37-26-15-20(21-11-13-29(38)34-17-21)10-12-25(26)35-28(37)19-40-24-7-3-6-23(16-24)36-14-4-9-30(36)39/h1-13,15-17,31H,14,18-19H2,(H,34,38)
InChIKeyFYRSJGXGUHSONL-UHFFFAOYSA-N
XLogP5.52
TPSA89.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.55
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[[2-(difluoromethoxy)phenyl]methyl]-2-[[3-(5-oxo-2H-pyrrol-1-yl)phenoxy]methyl]benzimidazol-5-yl]-1H-pyridin-2-one?
The IUPAC name of 5-[3-[[2-(difluoromethoxy)phenyl]methyl]-2-[[3-(5-oxo-2H-pyrrol-1-yl)phenoxy]methyl]benzimidazol-5-yl]-1H-pyridin-2-one (CID 155294524) is 5-[3-[[2-(difluoromethoxy)phenyl]methyl]-2-[[3-(5-oxo-2H-pyrrol-1-yl)phenoxy]methyl]benzimidazol-5-yl]-1H-pyridin-2-one.
What is the SMILES notation for 5-[3-[[2-(difluoromethoxy)phenyl]methyl]-2-[[3-(5-oxo-2H-pyrrol-1-yl)phenoxy]methyl]benzimidazol-5-yl]-1H-pyridin-2-one?
The canonical SMILES for 5-[3-[[2-(difluoromethoxy)phenyl]methyl]-2-[[3-(5-oxo-2H-pyrrol-1-yl)phenoxy]methyl]benzimidazol-5-yl]-1H-pyridin-2-one is O=C1C=CCN1c1cccc(OCc2nc3ccc(-c4ccc(=O)[nH]c4)cc3n2Cc2ccccc2OC(F)F)c1.
What is the InChIKey of 5-[3-[[2-(difluoromethoxy)phenyl]methyl]-2-[[3-(5-oxo-2H-pyrrol-1-yl)phenoxy]methyl]benzimidazol-5-yl]-1H-pyridin-2-one?
The InChIKey is FYRSJGXGUHSONL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24F2N4O4/c32-31(33)41-27-8-2-1-5-22(27)18-37-26-15-20(21-11-13-29(38)34-17-21)10-12-25(26)35-28(37)19-40-24-7-3-6-23(16-24)36-14-4-9-30(36)39/h1-13,15-17,31H,14,18-19H2,(H,34,38).
What are the key properties of 5-[3-[[2-(difluoromethoxy)phenyl]methyl]-2-[[3-(5-oxo-2H-pyrrol-1-yl)phenoxy]methyl]benzimidazol-5-yl]-1H-pyridin-2-one?
5-[3-[[2-(difluoromethoxy)phenyl]methyl]-2-[[3-(5-oxo-2H-pyrrol-1-yl)phenoxy]methyl]benzimidazol-5-yl]-1H-pyridin-2-one has a molecular weight of 554.55 g/mol, XLogP of 5.52, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[[2-(difluoromethoxy)phenyl]methyl]-2-[[3-(5-oxo-2H-pyrrol-1-yl)phenoxy]methyl]benzimidazol-5-yl]-1H-pyridin-2-one is sourced from PubChem (CID 155294524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).