4-[(4-bromo-2-fluorophenyl)methyl]-1,5-dimethyl-6-oxopyridine-3-carboxylic acid

C15H13BrFNO3 — CID 58259958

IUPAC4-[(4-bromo-2-fluorophenyl)methyl]-1,5-dimethyl-6-oxopyridine-3-carboxylic acid
SMILESCc1c(Cc2ccc(Br)cc2F)c(C(=O)O)cn(C)c1=O
InChIInChI=1S/C15H13BrFNO3/c1-8-11(5-9-3-4-10(16)6-13(9)17)12(15(20)21)7-18(2)14(8)19/h3-4,6-7H,5H2,1-2H3,(H,20,21)
InChIKeyRDQLSJPEAUMJCQ-UHFFFAOYSA-N
MW354.18 g/mol
LogP2.88
Rot. Bonds3

About 4-[(4-bromo-2-fluorophenyl)methyl]-1,5-dimethyl-6-oxopyridine-3-carboxylic acid

4-[(4-bromo-2-fluorophenyl)methyl]-1,5-dimethyl-6-oxopyridine-3-carboxylic acid (PubChem CID 58259958) has the molecular formula C15H13BrFNO3 and a molecular weight of 354.18 g/mol. Its IUPAC name is 4-[(4-bromo-2-fluorophenyl)methyl]-1,5-dimethyl-6-oxopyridine-3-carboxylic acid.

Molecular Properties

Compound Name4-[(4-bromo-2-fluorophenyl)methyl]-1,5-dimethyl-6-oxopyridine-3-carboxylic acid
PubChem CID58259958
Molecular FormulaC15H13BrFNO3
Molecular Weight354.18 g/mol
Exact Mass353.01
IUPAC Name4-[(4-bromo-2-fluorophenyl)methyl]-1,5-dimethyl-6-oxopyridine-3-carboxylic acid
SMILESCc1c(Cc2ccc(Br)cc2F)c(C(=O)O)cn(C)c1=O
InChIInChI=1S/C15H13BrFNO3/c1-8-11(5-9-3-4-10(16)6-13(9)17)12(15(20)21)7-18(2)14(8)19/h3-4,6-7H,5H2,1-2H3,(H,20,21)
InChIKeyRDQLSJPEAUMJCQ-UHFFFAOYSA-N
XLogP2.88
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.18
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(4-bromo-2-fluorophenyl)methyl]-5-[2-(cyclopropylmethoxy)acetyl]-1,3-dimethylpyridin-2-one
CID 58360709
4-[(4-bromo-2-fluorophenyl)methyl]-1-(2-cyclopropylethyl)-5-fluoro-6-oxopyridine-3-carboxylic acid
CID 58360803
4-[(4-bromo-2-fluorophenyl)methyl]-5-fluoro-1-(2-morpholin-4-ylethyl)-6-oxopyridine-3-carboxylic acid
CID 58360708
methyl 2-[(4-bromo-2-fluorophenyl)methyl]-1,5-dimethyl-6-oxopyridine-3-carboxylate
CID 58360839
2-[(2-fluoro-4-methylphenyl)methyl]-1,5-dimethyl-6-oxopyridine-3-carboxylic acid
CID 158652939
4-[(4-bromo-2-fluorophenyl)methyl]-1-ethyl-3-fluoro-5-(2-methoxyacetyl)pyridin-2-one
CID 58360770
4-(4-bromo-2-fluoroanilino)-1-methyl-6-oxopyridine-3-carboxylic acid
CID 11580925
4-(4-bromo-2-fluoroanilino)-N-ethoxy-1,5-dimethyl-6-oxopyridine-3-carboxamide
CID 11395411
4-[(4-bromo-2-fluorophenyl)methyl]-1-(cyclopropylmethyl)-5-[2-[(2S)-2-hydroxypropoxy]acetyl]-3-methylpyridin-2-one
CID 58360705
8-amino-1-benzyl-7-[(4-bromo-2-fluorophenyl)methyl]-6-methyl-2,3-dihydroimidazo[1,2-a]pyridin-5-one
CID 58380568
2-(4-bromo-2-fluorophenyl)-N-methylacetamide
CID 71270704
3-[(4-bromo-2-fluorophenyl)methyl]-4-fluoro-2-hydroxy-5-methylbenzamide
CID 142035556

Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromo-2-fluorophenyl)methyl]-1,5-dimethyl-6-oxopyridine-3-carboxylic acid?
The IUPAC name of 4-[(4-bromo-2-fluorophenyl)methyl]-1,5-dimethyl-6-oxopyridine-3-carboxylic acid (CID 58259958) is 4-[(4-bromo-2-fluorophenyl)methyl]-1,5-dimethyl-6-oxopyridine-3-carboxylic acid.
What is the SMILES notation for 4-[(4-bromo-2-fluorophenyl)methyl]-1,5-dimethyl-6-oxopyridine-3-carboxylic acid?
The canonical SMILES for 4-[(4-bromo-2-fluorophenyl)methyl]-1,5-dimethyl-6-oxopyridine-3-carboxylic acid is Cc1c(Cc2ccc(Br)cc2F)c(C(=O)O)cn(C)c1=O.
What is the InChIKey of 4-[(4-bromo-2-fluorophenyl)methyl]-1,5-dimethyl-6-oxopyridine-3-carboxylic acid?
The InChIKey is RDQLSJPEAUMJCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrFNO3/c1-8-11(5-9-3-4-10(16)6-13(9)17)12(15(20)21)7-18(2)14(8)19/h3-4,6-7H,5H2,1-2H3,(H,20,21).
What are the key properties of 4-[(4-bromo-2-fluorophenyl)methyl]-1,5-dimethyl-6-oxopyridine-3-carboxylic acid?
4-[(4-bromo-2-fluorophenyl)methyl]-1,5-dimethyl-6-oxopyridine-3-carboxylic acid has a molecular weight of 354.18 g/mol, XLogP of 2.88, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromo-2-fluorophenyl)methyl]-1,5-dimethyl-6-oxopyridine-3-carboxylic acid is sourced from PubChem (CID 58259958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).