4-[3-[[3-bromo-4-[difluoro(phosphono)methyl]phenyl]methyl]-2-oxo-1-(pyridin-2-ylmethyl)imidazol-4-yl]benzoic acid

C24H19BrF2N3O6P — CID 11692837

IUPAC4-[3-[[3-bromo-4-[difluoro(phosphono)methyl]phenyl]methyl]-2-oxo-1-(pyridin-2-ylmethyl)imidazol-4-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2cn(Cc3ccccn3)c(=O)n2Cc2ccc(C(F)(F)P(=O)(O)O)c(Br)c2)cc1
InChIInChI=1S/C24H19BrF2N3O6P/c25-20-11-15(4-9-19(20)24(26,27)37(34,35)36)12-30-21(16-5-7-17(8-6-16)22(31)32)14-29(23(30)33)13-18-3-1-2-10-28-18/h1-11,14H,12-13H2,(H,31,32)(H2,34,35,36)
InChIKeyBMZQCFNQKYNMPG-UHFFFAOYSA-N
MW594.31 g/mol
LogP4.50
Rot. Bonds8

About 4-[3-[[3-bromo-4-[difluoro(phosphono)methyl]phenyl]methyl]-2-oxo-1-(pyridin-2-ylmethyl)imidazol-4-yl]benzoic acid

4-[3-[[3-bromo-4-[difluoro(phosphono)methyl]phenyl]methyl]-2-oxo-1-(pyridin-2-ylmethyl)imidazol-4-yl]benzoic acid (PubChem CID 11692837) has the molecular formula C24H19BrF2N3O6P and a molecular weight of 594.31 g/mol. Its IUPAC name is 4-[3-[[3-bromo-4-[difluoro(phosphono)methyl]phenyl]methyl]-2-oxo-1-(pyridin-2-ylmethyl)imidazol-4-yl]benzoic acid.

Molecular Properties

Compound Name4-[3-[[3-bromo-4-[difluoro(phosphono)methyl]phenyl]methyl]-2-oxo-1-(pyridin-2-ylmethyl)imidazol-4-yl]benzoic acid
PubChem CID11692837
Molecular FormulaC24H19BrF2N3O6P
Molecular Weight594.31 g/mol
Exact Mass593.02
IUPAC Name4-[3-[[3-bromo-4-[difluoro(phosphono)methyl]phenyl]methyl]-2-oxo-1-(pyridin-2-ylmethyl)imidazol-4-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2cn(Cc3ccccn3)c(=O)n2Cc2ccc(C(F)(F)P(=O)(O)O)c(Br)c2)cc1
InChIInChI=1S/C24H19BrF2N3O6P/c25-20-11-15(4-9-19(20)24(26,27)37(34,35)36)12-30-21(16-5-7-17(8-6-16)22(31)32)14-29(23(30)33)13-18-3-1-2-10-28-18/h1-11,14H,12-13H2,(H,31,32)(H2,34,35,36)
InChIKeyBMZQCFNQKYNMPG-UHFFFAOYSA-N
XLogP4.50
TPSA134.65 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.31
LogP ≤ 54.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[[3-bromo-4-[difluoro(phosphono)methyl]phenyl]methyl]-2-oxo-1-(pyridin-2-ylmethyl)imidazol-4-yl]benzoic acid?
The IUPAC name of 4-[3-[[3-bromo-4-[difluoro(phosphono)methyl]phenyl]methyl]-2-oxo-1-(pyridin-2-ylmethyl)imidazol-4-yl]benzoic acid (CID 11692837) is 4-[3-[[3-bromo-4-[difluoro(phosphono)methyl]phenyl]methyl]-2-oxo-1-(pyridin-2-ylmethyl)imidazol-4-yl]benzoic acid.
What is the SMILES notation for 4-[3-[[3-bromo-4-[difluoro(phosphono)methyl]phenyl]methyl]-2-oxo-1-(pyridin-2-ylmethyl)imidazol-4-yl]benzoic acid?
The canonical SMILES for 4-[3-[[3-bromo-4-[difluoro(phosphono)methyl]phenyl]methyl]-2-oxo-1-(pyridin-2-ylmethyl)imidazol-4-yl]benzoic acid is O=C(O)c1ccc(-c2cn(Cc3ccccn3)c(=O)n2Cc2ccc(C(F)(F)P(=O)(O)O)c(Br)c2)cc1.
What is the InChIKey of 4-[3-[[3-bromo-4-[difluoro(phosphono)methyl]phenyl]methyl]-2-oxo-1-(pyridin-2-ylmethyl)imidazol-4-yl]benzoic acid?
The InChIKey is BMZQCFNQKYNMPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19BrF2N3O6P/c25-20-11-15(4-9-19(20)24(26,27)37(34,35)36)12-30-21(16-5-7-17(8-6-16)22(31)32)14-29(23(30)33)13-18-3-1-2-10-28-18/h1-11,14H,12-13H2,(H,31,32)(H2,34,35,36).
What are the key properties of 4-[3-[[3-bromo-4-[difluoro(phosphono)methyl]phenyl]methyl]-2-oxo-1-(pyridin-2-ylmethyl)imidazol-4-yl]benzoic acid?
4-[3-[[3-bromo-4-[difluoro(phosphono)methyl]phenyl]methyl]-2-oxo-1-(pyridin-2-ylmethyl)imidazol-4-yl]benzoic acid has a molecular weight of 594.31 g/mol, XLogP of 4.50, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[3-bromo-4-[difluoro(phosphono)methyl]phenyl]methyl]-2-oxo-1-(pyridin-2-ylmethyl)imidazol-4-yl]benzoic acid is sourced from PubChem (CID 11692837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).