2-(3-acetylpyridin-1-ium-1-yl)-1-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone

C21H20FN2O2+ — CID 8830737

IUPAC2-(3-acetylpyridin-1-ium-1-yl)-1-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone
SMILESCC(=O)c1ccc[n+](CC(=O)c2cc(C)n(-c3ccccc3F)c2C)c1
InChIInChI=1S/C21H20FN2O2/c1-14-11-18(15(2)24(14)20-9-5-4-8-19(20)22)21(26)13-23-10-6-7-17(12-23)16(3)25/h4-12H,13H2,1-3H3/q+1
InChIKeyFVYGIOHQOPRNSW-UHFFFAOYSA-N
MW351.40 g/mol
LogP3.61
Rot. Bonds5

About 2-(3-acetylpyridin-1-ium-1-yl)-1-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone

2-(3-acetylpyridin-1-ium-1-yl)-1-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone (PubChem CID 8830737) has the molecular formula C21H20FN2O2+ and a molecular weight of 351.40 g/mol. Its IUPAC name is 2-(3-acetylpyridin-1-ium-1-yl)-1-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone.

Molecular Properties

Compound Name2-(3-acetylpyridin-1-ium-1-yl)-1-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone
PubChem CID8830737
Molecular FormulaC21H20FN2O2+
Molecular Weight351.40 g/mol
Exact Mass351.15
IUPAC Name2-(3-acetylpyridin-1-ium-1-yl)-1-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone
SMILESCC(=O)c1ccc[n+](CC(=O)c2cc(C)n(-c3ccccc3F)c2C)c1
InChIInChI=1S/C21H20FN2O2/c1-14-11-18(15(2)24(14)20-9-5-4-8-19(20)22)21(26)13-23-10-6-7-17(12-23)16(3)25/h4-12H,13H2,1-3H3/q+1
InChIKeyFVYGIOHQOPRNSW-UHFFFAOYSA-N
XLogP3.61
TPSA42.95 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(4-propylpyridin-1-ium-1-yl)ethanone
CID 8877470
2-(3-acetylpyridin-1-ium-1-yl)-1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 8830580
1-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]pyridin-1-ium-3-carboxamide
CID 8831937
2-[4-acetyl-2-(methoxymethyl)phenoxy]-1-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 4782450
2-(3-acetylpyridin-1-ium-1-yl)-1-(4-bromophenyl)ethanone
CID 3694919
2-(3-acetylpyridin-1-ium-1-yl)acetamide bromide
CID 23007435
1-[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]pyridin-1-ium-3-carboxamide
CID 8831887
1-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(1,3,4-thiadiazol-2-ylsulfanyl)ethanone
CID 17444032
(E)-2-[1-(2-fluorophenyl)-2,5-dimethylpyrrole-3-carbonyl]-3-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enenitrile
CID 6077165
[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone
CID 56533673
1-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(4-methylquinolin-2-yl)sulfanylethanone
CID 4842647
2-(3-acetylpyridin-1-ium-1-yl)-1-(4-methoxyphenyl)ethanone bromide
CID 23007438

Frequently Asked Questions

What is the IUPAC name of 2-(3-acetylpyridin-1-ium-1-yl)-1-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone?
The IUPAC name of 2-(3-acetylpyridin-1-ium-1-yl)-1-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone (CID 8830737) is 2-(3-acetylpyridin-1-ium-1-yl)-1-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone.
What is the SMILES notation for 2-(3-acetylpyridin-1-ium-1-yl)-1-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone?
The canonical SMILES for 2-(3-acetylpyridin-1-ium-1-yl)-1-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone is CC(=O)c1ccc[n+](CC(=O)c2cc(C)n(-c3ccccc3F)c2C)c1.
What is the InChIKey of 2-(3-acetylpyridin-1-ium-1-yl)-1-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone?
The InChIKey is FVYGIOHQOPRNSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN2O2/c1-14-11-18(15(2)24(14)20-9-5-4-8-19(20)22)21(26)13-23-10-6-7-17(12-23)16(3)25/h4-12H,13H2,1-3H3/q+1.
What are the key properties of 2-(3-acetylpyridin-1-ium-1-yl)-1-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone?
2-(3-acetylpyridin-1-ium-1-yl)-1-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone has a molecular weight of 351.40 g/mol, XLogP of 3.61, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-acetylpyridin-1-ium-1-yl)-1-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone is sourced from PubChem (CID 8830737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).