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

C28H29F2N5O4 — CID 59362521

IUPAC1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[2-[[2-oxo-1-(2-pyrrolidin-1-ylethyl)-3H-benzimidazol-5-yl]oxy]ethyl]pyridine-3-carboxamide
SMILESO=C(NCCOc1ccc2c(c1)[nH]c(=O)n2CCN1CCCC1)c1cccn(Cc2ccc(F)c(F)c2)c1=O
InChIInChI=1S/C28H29F2N5O4/c29-22-7-5-19(16-23(22)30)18-34-12-3-4-21(27(34)37)26(36)31-9-15-39-20-6-8-25-24(17-20)32-28(38)35(25)14-13-33-10-1-2-11-33/h3-8,12,16-17H,1-2,9-11,13-15,18H2,(H,31,36)(H,32,38)
InChIKeyQWXDRHHFSXNYFF-UHFFFAOYSA-N
MW537.57 g/mol
LogP2.72
Rot. Bonds10

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

1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[2-[[2-oxo-1-(2-pyrrolidin-1-ylethyl)-3H-benzimidazol-5-yl]oxy]ethyl]pyridine-3-carboxamide (PubChem CID 59362521) has the molecular formula C28H29F2N5O4 and a molecular weight of 537.57 g/mol. Its IUPAC name is 1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[2-[[2-oxo-1-(2-pyrrolidin-1-ylethyl)-3H-benzimidazol-5-yl]oxy]ethyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[2-[[2-oxo-1-(2-pyrrolidin-1-ylethyl)-3H-benzimidazol-5-yl]oxy]ethyl]pyridine-3-carboxamide
PubChem CID59362521
Molecular FormulaC28H29F2N5O4
Molecular Weight537.57 g/mol
Exact Mass537.22
IUPAC Name1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[2-[[2-oxo-1-(2-pyrrolidin-1-ylethyl)-3H-benzimidazol-5-yl]oxy]ethyl]pyridine-3-carboxamide
SMILESO=C(NCCOc1ccc2c(c1)[nH]c(=O)n2CCN1CCCC1)c1cccn(Cc2ccc(F)c(F)c2)c1=O
InChIInChI=1S/C28H29F2N5O4/c29-22-7-5-19(16-23(22)30)18-34-12-3-4-21(27(34)37)26(36)31-9-15-39-20-6-8-25-24(17-20)32-28(38)35(25)14-13-33-10-1-2-11-33/h3-8,12,16-17H,1-2,9-11,13-15,18H2,(H,31,36)(H,32,38)
InChIKeyQWXDRHHFSXNYFF-UHFFFAOYSA-N
XLogP2.72
TPSA101.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.57
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-(2-pyrrolidin-1-ylethyl)-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-(2-pyrrolidin-1-ylethyl)-3H-benzimidazol-5-yl]oxy]ethyl]pyridine-3-carboxamide (CID 59362521) is 1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[2-[[2-oxo-1-(2-pyrrolidin-1-ylethyl)-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-(2-pyrrolidin-1-ylethyl)-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-(2-pyrrolidin-1-ylethyl)-3H-benzimidazol-5-yl]oxy]ethyl]pyridine-3-carboxamide is O=C(NCCOc1ccc2c(c1)[nH]c(=O)n2CCN1CCCC1)c1cccn(Cc2ccc(F)c(F)c2)c1=O.
What is the InChIKey of 1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[2-[[2-oxo-1-(2-pyrrolidin-1-ylethyl)-3H-benzimidazol-5-yl]oxy]ethyl]pyridine-3-carboxamide?
The InChIKey is QWXDRHHFSXNYFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F2N5O4/c29-22-7-5-19(16-23(22)30)18-34-12-3-4-21(27(34)37)26(36)31-9-15-39-20-6-8-25-24(17-20)32-28(38)35(25)14-13-33-10-1-2-11-33/h3-8,12,16-17H,1-2,9-11,13-15,18H2,(H,31,36)(H,32,38).
What are the key properties of 1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[2-[[2-oxo-1-(2-pyrrolidin-1-ylethyl)-3H-benzimidazol-5-yl]oxy]ethyl]pyridine-3-carboxamide?
1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[2-[[2-oxo-1-(2-pyrrolidin-1-ylethyl)-3H-benzimidazol-5-yl]oxy]ethyl]pyridine-3-carboxamide has a molecular weight of 537.57 g/mol, XLogP of 2.72, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[2-[[2-oxo-1-(2-pyrrolidin-1-ylethyl)-3H-benzimidazol-5-yl]oxy]ethyl]pyridine-3-carboxamide is sourced from PubChem (CID 59362521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).