4-[(4-bromo-2-fluorophenyl)methyl]-3-fluoro-5-(2-propoxyacetyl)-1-(pyrazin-2-ylmethyl)pyridin-2-one

C22H20BrF2N3O3 — CID 58360852

IUPAC4-[(4-bromo-2-fluorophenyl)methyl]-3-fluoro-5-(2-propoxyacetyl)-1-(pyrazin-2-ylmethyl)pyridin-2-one
SMILESCCCOCC(=O)c1cn(Cc2cnccn2)c(=O)c(F)c1Cc1ccc(Br)cc1F
InChIInChI=1S/C22H20BrF2N3O3/c1-2-7-31-13-20(29)18-12-28(11-16-10-26-5-6-27-16)22(30)21(25)17(18)8-14-3-4-15(23)9-19(14)24/h3-6,9-10,12H,2,7-8,11,13H2,1H3
InChIKeyUHDZXWOOWWYXHW-UHFFFAOYSA-N
MW492.32 g/mol
LogP3.93
Rot. Bonds9

About 4-[(4-bromo-2-fluorophenyl)methyl]-3-fluoro-5-(2-propoxyacetyl)-1-(pyrazin-2-ylmethyl)pyridin-2-one

4-[(4-bromo-2-fluorophenyl)methyl]-3-fluoro-5-(2-propoxyacetyl)-1-(pyrazin-2-ylmethyl)pyridin-2-one (PubChem CID 58360852) has the molecular formula C22H20BrF2N3O3 and a molecular weight of 492.32 g/mol. Its IUPAC name is 4-[(4-bromo-2-fluorophenyl)methyl]-3-fluoro-5-(2-propoxyacetyl)-1-(pyrazin-2-ylmethyl)pyridin-2-one.

Molecular Properties

Compound Name4-[(4-bromo-2-fluorophenyl)methyl]-3-fluoro-5-(2-propoxyacetyl)-1-(pyrazin-2-ylmethyl)pyridin-2-one
PubChem CID58360852
Molecular FormulaC22H20BrF2N3O3
Molecular Weight492.32 g/mol
Exact Mass491.07
IUPAC Name4-[(4-bromo-2-fluorophenyl)methyl]-3-fluoro-5-(2-propoxyacetyl)-1-(pyrazin-2-ylmethyl)pyridin-2-one
SMILESCCCOCC(=O)c1cn(Cc2cnccn2)c(=O)c(F)c1Cc1ccc(Br)cc1F
InChIInChI=1S/C22H20BrF2N3O3/c1-2-7-31-13-20(29)18-12-28(11-16-10-26-5-6-27-16)22(30)21(25)17(18)8-14-3-4-15(23)9-19(14)24/h3-6,9-10,12H,2,7-8,11,13H2,1H3
InChIKeyUHDZXWOOWWYXHW-UHFFFAOYSA-N
XLogP3.93
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.32
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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-ethyl-3-fluoro-5-(2-methoxyacetyl)pyridin-2-one
CID 58360770
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-(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
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
1-[4-[(4-bromo-2-fluorophenyl)methyl]-1H-indazol-5-yl]-2-(2-ethenoxyethoxy)ethanone
CID 58374301
1-[6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3H-benzimidazol-5-yl]-2-ethoxyethanone
CID 58324308
4-[(4-bromo-2-fluorophenyl)methyl]-1,5-dimethyl-6-oxopyridine-3-carboxylic acid
CID 58259958
1-[6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3-methylbenzimidazol-5-yl]-2-but-3-enoxyethanone
CID 58324300

Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromo-2-fluorophenyl)methyl]-3-fluoro-5-(2-propoxyacetyl)-1-(pyrazin-2-ylmethyl)pyridin-2-one?
The IUPAC name of 4-[(4-bromo-2-fluorophenyl)methyl]-3-fluoro-5-(2-propoxyacetyl)-1-(pyrazin-2-ylmethyl)pyridin-2-one (CID 58360852) is 4-[(4-bromo-2-fluorophenyl)methyl]-3-fluoro-5-(2-propoxyacetyl)-1-(pyrazin-2-ylmethyl)pyridin-2-one.
What is the SMILES notation for 4-[(4-bromo-2-fluorophenyl)methyl]-3-fluoro-5-(2-propoxyacetyl)-1-(pyrazin-2-ylmethyl)pyridin-2-one?
The canonical SMILES for 4-[(4-bromo-2-fluorophenyl)methyl]-3-fluoro-5-(2-propoxyacetyl)-1-(pyrazin-2-ylmethyl)pyridin-2-one is CCCOCC(=O)c1cn(Cc2cnccn2)c(=O)c(F)c1Cc1ccc(Br)cc1F.
What is the InChIKey of 4-[(4-bromo-2-fluorophenyl)methyl]-3-fluoro-5-(2-propoxyacetyl)-1-(pyrazin-2-ylmethyl)pyridin-2-one?
The InChIKey is UHDZXWOOWWYXHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20BrF2N3O3/c1-2-7-31-13-20(29)18-12-28(11-16-10-26-5-6-27-16)22(30)21(25)17(18)8-14-3-4-15(23)9-19(14)24/h3-6,9-10,12H,2,7-8,11,13H2,1H3.
What are the key properties of 4-[(4-bromo-2-fluorophenyl)methyl]-3-fluoro-5-(2-propoxyacetyl)-1-(pyrazin-2-ylmethyl)pyridin-2-one?
4-[(4-bromo-2-fluorophenyl)methyl]-3-fluoro-5-(2-propoxyacetyl)-1-(pyrazin-2-ylmethyl)pyridin-2-one has a molecular weight of 492.32 g/mol, XLogP of 3.93, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromo-2-fluorophenyl)methyl]-3-fluoro-5-(2-propoxyacetyl)-1-(pyrazin-2-ylmethyl)pyridin-2-one is sourced from PubChem (CID 58360852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).