4,5-difluoro-2-[(3-methylimidazole-4-carbonyl)amino]benzoic acid

C12H9F2N3O3 — CID 103510522

IUPAC4,5-difluoro-2-[(3-methylimidazole-4-carbonyl)amino]benzoic acid
SMILESCn1cncc1C(=O)Nc1cc(F)c(F)cc1C(=O)O
InChIInChI=1S/C12H9F2N3O3/c1-17-5-15-4-10(17)11(18)16-9-3-8(14)7(13)2-6(9)12(19)20/h2-5H,1H3,(H,16,18)(H,19,20)
InChIKeyIIUYPBKQGKNZMI-UHFFFAOYSA-N
MW281.22 g/mol
LogP1.65
Rot. Bonds3

About 4,5-difluoro-2-[(3-methylimidazole-4-carbonyl)amino]benzoic acid

4,5-difluoro-2-[(3-methylimidazole-4-carbonyl)amino]benzoic acid (PubChem CID 103510522) has the molecular formula C12H9F2N3O3 and a molecular weight of 281.22 g/mol. Its IUPAC name is 4,5-difluoro-2-[(3-methylimidazole-4-carbonyl)amino]benzoic acid.

Molecular Properties

Compound Name4,5-difluoro-2-[(3-methylimidazole-4-carbonyl)amino]benzoic acid
PubChem CID103510522
Molecular FormulaC12H9F2N3O3
Molecular Weight281.22 g/mol
Exact Mass281.06
IUPAC Name4,5-difluoro-2-[(3-methylimidazole-4-carbonyl)amino]benzoic acid
SMILESCn1cncc1C(=O)Nc1cc(F)c(F)cc1C(=O)O
InChIInChI=1S/C12H9F2N3O3/c1-17-5-15-4-10(17)11(18)16-9-3-8(14)7(13)2-6(9)12(19)20/h2-5H,1H3,(H,16,18)(H,19,20)
InChIKeyIIUYPBKQGKNZMI-UHFFFAOYSA-N
XLogP1.65
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.22
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-fluoro-5-[(3-methylimidazole-4-carbonyl)amino]benzoic acid
CID 103510456
5-[(3-methylimidazole-4-carbonyl)amino]benzene-1,3-dicarboxylic acid
CID 103510438
(E)-3-[3-fluoro-4-[(3-methylimidazole-4-carbonyl)amino]phenyl]prop-2-enoic acid
CID 103512016
N-(2,6-difluoro-3-pyridinyl)-3-methylimidazole-4-carboxamide
CID 103512452
4-bromo-3-[(3-methylimidazole-4-carbonyl)amino]benzoic acid
CID 114003854
N-(2-carbamothioyl-5-chlorophenyl)-3-methylimidazole-4-carboxamide
CID 103511023
3-[(3-methylimidazole-4-carbonyl)amino]benzoic acid
CID 103510399
4,5-difluoro-2-[(5-hydroxypyridine-3-carbonyl)amino]benzoic acid
CID 63851155
methyl 2-[[4-fluoro-2-[(3-methylimidazole-4-carbonyl)amino]benzoyl]amino]propanoate
CID 166225265
4,5-difluoro-2-[(3-hydroxypyridine-4-carbonyl)amino]benzoic acid
CID 81439837
N-(5-fluoro-2-sulfamoylphenyl)-3-methylimidazole-4-carboxamide
CID 103511933
4,5-difluoro-2-(1H-pyrazole-4-carbonylamino)benzoic acid
CID 55129854

Frequently Asked Questions

What is the IUPAC name of 4,5-difluoro-2-[(3-methylimidazole-4-carbonyl)amino]benzoic acid?
The IUPAC name of 4,5-difluoro-2-[(3-methylimidazole-4-carbonyl)amino]benzoic acid (CID 103510522) is 4,5-difluoro-2-[(3-methylimidazole-4-carbonyl)amino]benzoic acid.
What is the SMILES notation for 4,5-difluoro-2-[(3-methylimidazole-4-carbonyl)amino]benzoic acid?
The canonical SMILES for 4,5-difluoro-2-[(3-methylimidazole-4-carbonyl)amino]benzoic acid is Cn1cncc1C(=O)Nc1cc(F)c(F)cc1C(=O)O.
What is the InChIKey of 4,5-difluoro-2-[(3-methylimidazole-4-carbonyl)amino]benzoic acid?
The InChIKey is IIUYPBKQGKNZMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F2N3O3/c1-17-5-15-4-10(17)11(18)16-9-3-8(14)7(13)2-6(9)12(19)20/h2-5H,1H3,(H,16,18)(H,19,20).
What are the key properties of 4,5-difluoro-2-[(3-methylimidazole-4-carbonyl)amino]benzoic acid?
4,5-difluoro-2-[(3-methylimidazole-4-carbonyl)amino]benzoic acid has a molecular weight of 281.22 g/mol, XLogP of 1.65, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-difluoro-2-[(3-methylimidazole-4-carbonyl)amino]benzoic acid is sourced from PubChem (CID 103510522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).