4-[(4-bromo-2-fluorophenyl)methyl]-1-ethyl-3-fluoro-5-(2-methoxyacetyl)pyridin-2-one

C17H16BrF2NO3 — CID 58360770

IUPAC4-[(4-bromo-2-fluorophenyl)methyl]-1-ethyl-3-fluoro-5-(2-methoxyacetyl)pyridin-2-one
SMILESCCn1cc(C(=O)COC)c(Cc2ccc(Br)cc2F)c(F)c1=O
InChIInChI=1S/C17H16BrF2NO3/c1-3-21-8-13(15(22)9-24-2)12(16(20)17(21)23)6-10-4-5-11(18)7-14(10)19/h4-5,7-8H,3,6,9H2,1-2H3
InChIKeyLCFUNXTXWNILFD-UHFFFAOYSA-N
MW400.22 g/mol
LogP3.33
Rot. Bonds6

About 4-[(4-bromo-2-fluorophenyl)methyl]-1-ethyl-3-fluoro-5-(2-methoxyacetyl)pyridin-2-one

4-[(4-bromo-2-fluorophenyl)methyl]-1-ethyl-3-fluoro-5-(2-methoxyacetyl)pyridin-2-one (PubChem CID 58360770) has the molecular formula C17H16BrF2NO3 and a molecular weight of 400.22 g/mol. Its IUPAC name is 4-[(4-bromo-2-fluorophenyl)methyl]-1-ethyl-3-fluoro-5-(2-methoxyacetyl)pyridin-2-one.

Molecular Properties

Compound Name4-[(4-bromo-2-fluorophenyl)methyl]-1-ethyl-3-fluoro-5-(2-methoxyacetyl)pyridin-2-one
PubChem CID58360770
Molecular FormulaC17H16BrF2NO3
Molecular Weight400.22 g/mol
Exact Mass399.03
IUPAC Name4-[(4-bromo-2-fluorophenyl)methyl]-1-ethyl-3-fluoro-5-(2-methoxyacetyl)pyridin-2-one
SMILESCCn1cc(C(=O)COC)c(Cc2ccc(Br)cc2F)c(F)c1=O
InChIInChI=1S/C17H16BrF2NO3/c1-3-21-8-13(15(22)9-24-2)12(16(20)17(21)23)6-10-4-5-11(18)7-14(10)19/h4-5,7-8H,3,6,9H2,1-2H3
InChIKeyLCFUNXTXWNILFD-UHFFFAOYSA-N
XLogP3.33
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.22
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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]-3-fluoro-5-(2-propoxyacetyl)-1-(pyrazin-2-ylmethyl)pyridin-2-one
CID 58360852
5-[2-(3-aminopropoxy)acetyl]-4-[(4-bromo-2-fluorophenyl)methyl]-3-fluoro-1-(pyridin-3-ylmethyl)pyridin-2-one
CID 58360778
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
4-[(4-bromo-2-fluorophenyl)methyl]-1-(2-cyclopropylethyl)-5-fluoro-6-oxopyridine-3-carboxamide
CID 58360840
4-[(4-bromo-2-fluorophenyl)methyl]-1-(cyclopropylmethyl)-5-[2-[(2S)-2-hydroxypropoxy]acetyl]-3-methylpyridin-2-one
CID 58360705
4-[(4-bromo-2-fluorophenyl)methyl]-5-[2-(cyclopropylmethoxy)acetyl]-1,3-dimethylpyridin-2-one
CID 58360709
methyl 2-[(4-bromo-2-fluorophenyl)methyl]-1,5-dimethyl-6-oxopyridine-3-carboxylate
CID 58360839
4-[(4-bromo-2-fluorophenyl)methyl]-1,5-dimethyl-6-oxopyridine-3-carboxylic acid
CID 58259958
5-[(2-fluoro-4-iodophenyl)methyl]-6-(2-methoxyacetyl)-2,4-dimethylpyridazin-3-one
CID 58360691
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-ethyl-3-fluoro-5-(2-methoxyacetyl)pyridin-2-one?
The IUPAC name of 4-[(4-bromo-2-fluorophenyl)methyl]-1-ethyl-3-fluoro-5-(2-methoxyacetyl)pyridin-2-one (CID 58360770) is 4-[(4-bromo-2-fluorophenyl)methyl]-1-ethyl-3-fluoro-5-(2-methoxyacetyl)pyridin-2-one.
What is the SMILES notation for 4-[(4-bromo-2-fluorophenyl)methyl]-1-ethyl-3-fluoro-5-(2-methoxyacetyl)pyridin-2-one?
The canonical SMILES for 4-[(4-bromo-2-fluorophenyl)methyl]-1-ethyl-3-fluoro-5-(2-methoxyacetyl)pyridin-2-one is CCn1cc(C(=O)COC)c(Cc2ccc(Br)cc2F)c(F)c1=O.
What is the InChIKey of 4-[(4-bromo-2-fluorophenyl)methyl]-1-ethyl-3-fluoro-5-(2-methoxyacetyl)pyridin-2-one?
The InChIKey is LCFUNXTXWNILFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrF2NO3/c1-3-21-8-13(15(22)9-24-2)12(16(20)17(21)23)6-10-4-5-11(18)7-14(10)19/h4-5,7-8H,3,6,9H2,1-2H3.
What are the key properties of 4-[(4-bromo-2-fluorophenyl)methyl]-1-ethyl-3-fluoro-5-(2-methoxyacetyl)pyridin-2-one?
4-[(4-bromo-2-fluorophenyl)methyl]-1-ethyl-3-fluoro-5-(2-methoxyacetyl)pyridin-2-one has a molecular weight of 400.22 g/mol, XLogP of 3.33, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromo-2-fluorophenyl)methyl]-1-ethyl-3-fluoro-5-(2-methoxyacetyl)pyridin-2-one is sourced from PubChem (CID 58360770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).