1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[2-[(2-oxo-1-propan-2-yl-3H-benzimidazol-5-yl)oxy]ethyl]pyridine-3-carboxamide

C25H24F2N4O4 — CID 59362661

IUPAC1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[2-[(2-oxo-1-propan-2-yl-3H-benzimidazol-5-yl)oxy]ethyl]pyridine-3-carboxamide
SMILESCC(C)n1c(=O)[nH]c2cc(OCCNC(=O)c3cccn(Cc4ccc(F)c(F)c4)c3=O)ccc21
InChIInChI=1S/C25H24F2N4O4/c1-15(2)31-22-8-6-17(13-21(22)29-25(31)34)35-11-9-28-23(32)18-4-3-10-30(24(18)33)14-16-5-7-19(26)20(27)12-16/h3-8,10,12-13,15H,9,11,14H2,1-2H3,(H,28,32)(H,29,34)
InChIKeyJWMURZSMRLWBQZ-UHFFFAOYSA-N
MW482.49 g/mol
LogP3.21
Rot. Bonds8

About 1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[2-[(2-oxo-1-propan-2-yl-3H-benzimidazol-5-yl)oxy]ethyl]pyridine-3-carboxamide

1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[2-[(2-oxo-1-propan-2-yl-3H-benzimidazol-5-yl)oxy]ethyl]pyridine-3-carboxamide (PubChem CID 59362661) has the molecular formula C25H24F2N4O4 and a molecular weight of 482.49 g/mol. Its IUPAC name is 1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[2-[(2-oxo-1-propan-2-yl-3H-benzimidazol-5-yl)oxy]ethyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[2-[(2-oxo-1-propan-2-yl-3H-benzimidazol-5-yl)oxy]ethyl]pyridine-3-carboxamide
PubChem CID59362661
Molecular FormulaC25H24F2N4O4
Molecular Weight482.49 g/mol
Exact Mass482.18
IUPAC Name1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[2-[(2-oxo-1-propan-2-yl-3H-benzimidazol-5-yl)oxy]ethyl]pyridine-3-carboxamide
SMILESCC(C)n1c(=O)[nH]c2cc(OCCNC(=O)c3cccn(Cc4ccc(F)c(F)c4)c3=O)ccc21
InChIInChI=1S/C25H24F2N4O4/c1-15(2)31-22-8-6-17(13-21(22)29-25(31)34)35-11-9-28-23(32)18-4-3-10-30(24(18)33)14-16-5-7-19(26)20(27)12-16/h3-8,10,12-13,15H,9,11,14H2,1-2H3,(H,28,32)(H,29,34)
InChIKeyJWMURZSMRLWBQZ-UHFFFAOYSA-N
XLogP3.21
TPSA98.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.49
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[2-[(2-oxo-1-propan-2-yl-3H-benzimidazol-5-yl)oxy]ethyl]pyridine-3-carboxamide?
The IUPAC name of 1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[2-[(2-oxo-1-propan-2-yl-3H-benzimidazol-5-yl)oxy]ethyl]pyridine-3-carboxamide (CID 59362661) is 1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[2-[(2-oxo-1-propan-2-yl-3H-benzimidazol-5-yl)oxy]ethyl]pyridine-3-carboxamide.
What is the SMILES notation for 1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[2-[(2-oxo-1-propan-2-yl-3H-benzimidazol-5-yl)oxy]ethyl]pyridine-3-carboxamide?
The canonical SMILES for 1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[2-[(2-oxo-1-propan-2-yl-3H-benzimidazol-5-yl)oxy]ethyl]pyridine-3-carboxamide is CC(C)n1c(=O)[nH]c2cc(OCCNC(=O)c3cccn(Cc4ccc(F)c(F)c4)c3=O)ccc21.
What is the InChIKey of 1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[2-[(2-oxo-1-propan-2-yl-3H-benzimidazol-5-yl)oxy]ethyl]pyridine-3-carboxamide?
The InChIKey is JWMURZSMRLWBQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F2N4O4/c1-15(2)31-22-8-6-17(13-21(22)29-25(31)34)35-11-9-28-23(32)18-4-3-10-30(24(18)33)14-16-5-7-19(26)20(27)12-16/h3-8,10,12-13,15H,9,11,14H2,1-2H3,(H,28,32)(H,29,34).
What are the key properties of 1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[2-[(2-oxo-1-propan-2-yl-3H-benzimidazol-5-yl)oxy]ethyl]pyridine-3-carboxamide?
1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[2-[(2-oxo-1-propan-2-yl-3H-benzimidazol-5-yl)oxy]ethyl]pyridine-3-carboxamide has a molecular weight of 482.49 g/mol, XLogP of 3.21, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[2-[(2-oxo-1-propan-2-yl-3H-benzimidazol-5-yl)oxy]ethyl]pyridine-3-carboxamide is sourced from PubChem (CID 59362661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).