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

C18H16BrF2NO3 — CID 58360803

IUPAC4-[(4-bromo-2-fluorophenyl)methyl]-1-(2-cyclopropylethyl)-5-fluoro-6-oxopyridine-3-carboxylic acid
SMILESO=C(O)c1cn(CCC2CC2)c(=O)c(F)c1Cc1ccc(Br)cc1F
InChIInChI=1S/C18H16BrF2NO3/c19-12-4-3-11(15(20)8-12)7-13-14(18(24)25)9-22(17(23)16(13)21)6-5-10-1-2-10/h3-4,8-10H,1-2,5-7H2,(H,24,25)
InChIKeyWPAJBXJJAFGTBQ-UHFFFAOYSA-N
MW412.23 g/mol
LogP3.98
Rot. Bonds6

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

4-[(4-bromo-2-fluorophenyl)methyl]-1-(2-cyclopropylethyl)-5-fluoro-6-oxopyridine-3-carboxylic acid (PubChem CID 58360803) has the molecular formula C18H16BrF2NO3 and a molecular weight of 412.23 g/mol. Its IUPAC name is 4-[(4-bromo-2-fluorophenyl)methyl]-1-(2-cyclopropylethyl)-5-fluoro-6-oxopyridine-3-carboxylic acid.

Molecular Properties

Compound Name4-[(4-bromo-2-fluorophenyl)methyl]-1-(2-cyclopropylethyl)-5-fluoro-6-oxopyridine-3-carboxylic acid
PubChem CID58360803
Molecular FormulaC18H16BrF2NO3
Molecular Weight412.23 g/mol
Exact Mass411.03
IUPAC Name4-[(4-bromo-2-fluorophenyl)methyl]-1-(2-cyclopropylethyl)-5-fluoro-6-oxopyridine-3-carboxylic acid
SMILESO=C(O)c1cn(CCC2CC2)c(=O)c(F)c1Cc1ccc(Br)cc1F
InChIInChI=1S/C18H16BrF2NO3/c19-12-4-3-11(15(20)8-12)7-13-14(18(24)25)9-22(17(23)16(13)21)6-5-10-1-2-10/h3-4,8-10H,1-2,5-7H2,(H,24,25)
InChIKeyWPAJBXJJAFGTBQ-UHFFFAOYSA-N
XLogP3.98
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.23
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(4-bromo-2-fluorophenyl)methyl]-1-(2-cyclopropylethyl)-5-fluoro-6-oxopyridine-3-carboxamide
CID 58360840
4-[(4-bromo-2-fluorophenyl)methyl]-5-fluoro-1-(2-morpholin-4-ylethyl)-6-oxopyridine-3-carboxylic acid
CID 58360708
4-[(4-bromo-2-fluorophenyl)methyl]-5-[2-(cyclopropylmethoxy)acetyl]-3-fluoro-1-(2-hydroxyethyl)pyridin-2-one
CID 58360738
4-[(4-bromo-2-fluorophenyl)methyl]-1,5-dimethyl-6-oxopyridine-3-carboxylic acid
CID 58259958
4-[(4-bromo-2-fluorophenyl)methyl]-1-ethyl-3-fluoro-5-(2-methoxyacetyl)pyridin-2-one
CID 58360770
4-[(4-bromo-2-fluorophenyl)methyl]-5-[2-(cyclopropylmethoxy)acetyl]-1,3-dimethylpyridin-2-one
CID 58360709
4-[(4-bromo-2-fluorophenyl)methyl]-1-(cyclopropylmethyl)-5-[2-[(2S)-2-hydroxypropoxy]acetyl]-3-methylpyridin-2-one
CID 58360705
5-[2-(3-aminopropoxy)acetyl]-4-[(4-bromo-2-fluorophenyl)methyl]-3-fluoro-1-(pyridin-3-ylmethyl)pyridin-2-one
CID 58360778
methyl 2-[(4-bromo-2-fluorophenyl)methyl]-1,5-dimethyl-6-oxopyridine-3-carboxylate
CID 58360839
4-bromo-1-(2-cyclopropylethyl)pyrrole-2-carboxylic acid
CID 114605862
4-[(4-bromo-2-fluorophenyl)methyl]-3-fluoro-5-(2-propoxyacetyl)-1-(pyrazin-2-ylmethyl)pyridin-2-one
CID 58360852
[3-(2-cyclopropylethyl)azetidin-1-yl]-[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]methanone
CID 58222195

Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromo-2-fluorophenyl)methyl]-1-(2-cyclopropylethyl)-5-fluoro-6-oxopyridine-3-carboxylic acid?
The IUPAC name of 4-[(4-bromo-2-fluorophenyl)methyl]-1-(2-cyclopropylethyl)-5-fluoro-6-oxopyridine-3-carboxylic acid (CID 58360803) is 4-[(4-bromo-2-fluorophenyl)methyl]-1-(2-cyclopropylethyl)-5-fluoro-6-oxopyridine-3-carboxylic acid.
What is the SMILES notation for 4-[(4-bromo-2-fluorophenyl)methyl]-1-(2-cyclopropylethyl)-5-fluoro-6-oxopyridine-3-carboxylic acid?
The canonical SMILES for 4-[(4-bromo-2-fluorophenyl)methyl]-1-(2-cyclopropylethyl)-5-fluoro-6-oxopyridine-3-carboxylic acid is O=C(O)c1cn(CCC2CC2)c(=O)c(F)c1Cc1ccc(Br)cc1F.
What is the InChIKey of 4-[(4-bromo-2-fluorophenyl)methyl]-1-(2-cyclopropylethyl)-5-fluoro-6-oxopyridine-3-carboxylic acid?
The InChIKey is WPAJBXJJAFGTBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrF2NO3/c19-12-4-3-11(15(20)8-12)7-13-14(18(24)25)9-22(17(23)16(13)21)6-5-10-1-2-10/h3-4,8-10H,1-2,5-7H2,(H,24,25).
What are the key properties of 4-[(4-bromo-2-fluorophenyl)methyl]-1-(2-cyclopropylethyl)-5-fluoro-6-oxopyridine-3-carboxylic acid?
4-[(4-bromo-2-fluorophenyl)methyl]-1-(2-cyclopropylethyl)-5-fluoro-6-oxopyridine-3-carboxylic acid has a molecular weight of 412.23 g/mol, XLogP of 3.98, 6 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-(2-cyclopropylethyl)-5-fluoro-6-oxopyridine-3-carboxylic acid is sourced from PubChem (CID 58360803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).