4-(4-bromo-2-fluoroanilino)-1-methyl-6-oxopyridine-3-carboxylic acid

C13H10BrFN2O3 — CID 11580925

IUPAC4-(4-bromo-2-fluoroanilino)-1-methyl-6-oxopyridine-3-carboxylic acid
SMILESCn1cc(C(=O)O)c(Nc2ccc(Br)cc2F)cc1=O
InChIInChI=1S/C13H10BrFN2O3/c1-17-6-8(13(19)20)11(5-12(17)18)16-10-3-2-7(14)4-9(10)15/h2-6,16H,1H3,(H,19,20)
InChIKeyCKPLIOQXBXJAKJ-UHFFFAOYSA-N
MW341.14 g/mol
LogP2.73
Rot. Bonds3

About 4-(4-bromo-2-fluoroanilino)-1-methyl-6-oxopyridine-3-carboxylic acid

4-(4-bromo-2-fluoroanilino)-1-methyl-6-oxopyridine-3-carboxylic acid (PubChem CID 11580925) has the molecular formula C13H10BrFN2O3 and a molecular weight of 341.14 g/mol. Its IUPAC name is 4-(4-bromo-2-fluoroanilino)-1-methyl-6-oxopyridine-3-carboxylic acid.

Molecular Properties

Compound Name4-(4-bromo-2-fluoroanilino)-1-methyl-6-oxopyridine-3-carboxylic acid
PubChem CID11580925
Molecular FormulaC13H10BrFN2O3
Molecular Weight341.14 g/mol
Exact Mass339.99
IUPAC Name4-(4-bromo-2-fluoroanilino)-1-methyl-6-oxopyridine-3-carboxylic acid
SMILESCn1cc(C(=O)O)c(Nc2ccc(Br)cc2F)cc1=O
InChIInChI=1S/C13H10BrFN2O3/c1-17-6-8(13(19)20)11(5-12(17)18)16-10-3-2-7(14)4-9(10)15/h2-6,16H,1H3,(H,19,20)
InChIKeyCKPLIOQXBXJAKJ-UHFFFAOYSA-N
XLogP2.73
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.14
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-amino-4-(4-bromo-2-fluoroanilino)-1-methylpyridin-2-one
CID 58259896
4-(2-fluoro-4-methylanilino)-1-methyl-6-oxopyridine-3-carboxamide
CID 11482748
4-bromo-2-(2,4-difluoroanilino)benzoic acid
CID 139804641
2-(4-bromo-2-fluoroanilino)-5-[[4-(4-bromo-2-fluoroanilino)-3-carboxyphenyl]methyl]benzoic acid
CID 25051236
3-(4-bromo-2-fluoroanilino)-4-oxo-6,7,8,9-tetrahydroquinolizine-1-carboxylic acid
CID 140542623
4-(2-fluoro-4-methylanilino)-N-(2-hydroxyethyl)-1-methyl-6-oxopyridine-3-carboxamide
CID 142980506
4-(4-bromo-2-fluoroanilino)-3-methylbenzoic acid
CID 55224143
4-[(4-bromo-2-fluorophenyl)methyl]-1,5-dimethyl-6-oxopyridine-3-carboxylic acid
CID 58259958
4-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-1-methyl-6-oxopyridine-3-carboxamide
CID 11213014
4-(4-bromo-2-fluoroanilino)-N-ethoxy-1,5-dimethyl-6-oxopyridine-3-carboxamide
CID 11395411
4-[2-fluoro-4-(hydroxymethyl)anilino]-N-(2-hydroxyethoxy)-1-methyl-6-oxopyridine-3-carboxamide
CID 89335310
4-(4-bromo-2-fluoroanilino)-5-fluoro-1-methyl-6-oxopyridine-3-carboxylic acid;N-[(2-methylpropan-2-yl)oxy]decan-1-amine
CID 161073694

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromo-2-fluoroanilino)-1-methyl-6-oxopyridine-3-carboxylic acid?
The IUPAC name of 4-(4-bromo-2-fluoroanilino)-1-methyl-6-oxopyridine-3-carboxylic acid (CID 11580925) is 4-(4-bromo-2-fluoroanilino)-1-methyl-6-oxopyridine-3-carboxylic acid.
What is the SMILES notation for 4-(4-bromo-2-fluoroanilino)-1-methyl-6-oxopyridine-3-carboxylic acid?
The canonical SMILES for 4-(4-bromo-2-fluoroanilino)-1-methyl-6-oxopyridine-3-carboxylic acid is Cn1cc(C(=O)O)c(Nc2ccc(Br)cc2F)cc1=O.
What is the InChIKey of 4-(4-bromo-2-fluoroanilino)-1-methyl-6-oxopyridine-3-carboxylic acid?
The InChIKey is CKPLIOQXBXJAKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrFN2O3/c1-17-6-8(13(19)20)11(5-12(17)18)16-10-3-2-7(14)4-9(10)15/h2-6,16H,1H3,(H,19,20).
What are the key properties of 4-(4-bromo-2-fluoroanilino)-1-methyl-6-oxopyridine-3-carboxylic acid?
4-(4-bromo-2-fluoroanilino)-1-methyl-6-oxopyridine-3-carboxylic acid has a molecular weight of 341.14 g/mol, XLogP of 2.73, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromo-2-fluoroanilino)-1-methyl-6-oxopyridine-3-carboxylic acid is sourced from PubChem (CID 11580925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).