1-[5-(2-fluoro-4-iodoanilino)-4-(3-hydroxypyrrolidine-1-carbonyl)-1-methylpyrrol-2-yl]ethanone

C18H19FIN3O3 — CID 67156929

IUPAC1-[5-(2-fluoro-4-iodoanilino)-4-(3-hydroxypyrrolidine-1-carbonyl)-1-methylpyrrol-2-yl]ethanone
SMILESCC(=O)c1cc(C(=O)N2CCC(O)C2)c(Nc2ccc(I)cc2F)n1C
InChIInChI=1S/C18H19FIN3O3/c1-10(24)16-8-13(18(26)23-6-5-12(25)9-23)17(22(16)2)21-15-4-3-11(20)7-14(15)19/h3-4,7-8,12,21,25H,5-6,9H2,1-2H3
InChIKeyHOHLPTJEIQIUPM-UHFFFAOYSA-N
MW471.27 g/mol
LogP2.92
Rot. Bonds4

About 1-[5-(2-fluoro-4-iodoanilino)-4-(3-hydroxypyrrolidine-1-carbonyl)-1-methylpyrrol-2-yl]ethanone

1-[5-(2-fluoro-4-iodoanilino)-4-(3-hydroxypyrrolidine-1-carbonyl)-1-methylpyrrol-2-yl]ethanone (PubChem CID 67156929) has the molecular formula C18H19FIN3O3 and a molecular weight of 471.27 g/mol. Its IUPAC name is 1-[5-(2-fluoro-4-iodoanilino)-4-(3-hydroxypyrrolidine-1-carbonyl)-1-methylpyrrol-2-yl]ethanone.

Molecular Properties

Compound Name1-[5-(2-fluoro-4-iodoanilino)-4-(3-hydroxypyrrolidine-1-carbonyl)-1-methylpyrrol-2-yl]ethanone
PubChem CID67156929
Molecular FormulaC18H19FIN3O3
Molecular Weight471.27 g/mol
Exact Mass471.05
IUPAC Name1-[5-(2-fluoro-4-iodoanilino)-4-(3-hydroxypyrrolidine-1-carbonyl)-1-methylpyrrol-2-yl]ethanone
SMILESCC(=O)c1cc(C(=O)N2CCC(O)C2)c(Nc2ccc(I)cc2F)n1C
InChIInChI=1S/C18H19FIN3O3/c1-10(24)16-8-13(18(26)23-6-5-12(25)9-23)17(22(16)2)21-15-4-3-11(20)7-14(15)19/h3-4,7-8,12,21,25H,5-6,9H2,1-2H3
InChIKeyHOHLPTJEIQIUPM-UHFFFAOYSA-N
XLogP2.92
TPSA74.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.27
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethane;1-[5-(2-fluoro-4-methylanilino)-4-(3-hydroxyazetidine-1-carbonyl)-1-methylpyrrol-2-yl]ethanone
CID 143666994
5-acetyl-N-(2,3-dihydroxypropoxy)-2-(2-fluoro-4-iodoanilino)-1-methylpyrrole-3-carboxamide
CID 74402613
5-acetyl-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-1-methylpyrrole-3-carboxamide
CID 24784164
5-acetyl-4-fluoro-2-(2-fluoro-4-iodoanilino)-1-methylpyrrole-3-carboxylic acid
CID 25188086
1-[4-(1-aminoethenyl)-5-(2-fluoro-4-iodoanilino)-1-methylpyrrol-2-yl]-2-hydroxyethanone
CID 89129472
1-[5-(2-fluoro-4-methylanilino)-4-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-3-methylthiophen-2-yl]ethanone
CID 167133041
6-(2-fluoro-4-iodoanilino)-5-(4-hydroxy-1,2-oxazolidine-2-carbonyl)-1,3-dimethylpyrimidine-2,4-dione
CID 25108959
2-(2-fluoro-4-iodoanilino)-N-methoxy-1,5-dimethyl-6-oxopyridine-3-carboxamide
CID 59342492
(5-amino-2-fluorophenyl)-(3-hydroxypyrrolidin-1-yl)methanone
CID 62917475
(4-bromo-2-fluorophenyl)-(3-hydroxypyrrolidin-1-yl)methanone
CID 62918089
(5-chloro-2-hydroxyphenyl)-(3-hydroxypyrrolidin-1-yl)methanone
CID 62918777
(3R)-N-(4-acetyl-3-fluorophenyl)-3-hydroxypyrrolidine-1-carboxamide
CID 146596384

Frequently Asked Questions

What is the IUPAC name of 1-[5-(2-fluoro-4-iodoanilino)-4-(3-hydroxypyrrolidine-1-carbonyl)-1-methylpyrrol-2-yl]ethanone?
The IUPAC name of 1-[5-(2-fluoro-4-iodoanilino)-4-(3-hydroxypyrrolidine-1-carbonyl)-1-methylpyrrol-2-yl]ethanone (CID 67156929) is 1-[5-(2-fluoro-4-iodoanilino)-4-(3-hydroxypyrrolidine-1-carbonyl)-1-methylpyrrol-2-yl]ethanone.
What is the SMILES notation for 1-[5-(2-fluoro-4-iodoanilino)-4-(3-hydroxypyrrolidine-1-carbonyl)-1-methylpyrrol-2-yl]ethanone?
The canonical SMILES for 1-[5-(2-fluoro-4-iodoanilino)-4-(3-hydroxypyrrolidine-1-carbonyl)-1-methylpyrrol-2-yl]ethanone is CC(=O)c1cc(C(=O)N2CCC(O)C2)c(Nc2ccc(I)cc2F)n1C.
What is the InChIKey of 1-[5-(2-fluoro-4-iodoanilino)-4-(3-hydroxypyrrolidine-1-carbonyl)-1-methylpyrrol-2-yl]ethanone?
The InChIKey is HOHLPTJEIQIUPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FIN3O3/c1-10(24)16-8-13(18(26)23-6-5-12(25)9-23)17(22(16)2)21-15-4-3-11(20)7-14(15)19/h3-4,7-8,12,21,25H,5-6,9H2,1-2H3.
What are the key properties of 1-[5-(2-fluoro-4-iodoanilino)-4-(3-hydroxypyrrolidine-1-carbonyl)-1-methylpyrrol-2-yl]ethanone?
1-[5-(2-fluoro-4-iodoanilino)-4-(3-hydroxypyrrolidine-1-carbonyl)-1-methylpyrrol-2-yl]ethanone has a molecular weight of 471.27 g/mol, XLogP of 2.92, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2-fluoro-4-iodoanilino)-4-(3-hydroxypyrrolidine-1-carbonyl)-1-methylpyrrol-2-yl]ethanone is sourced from PubChem (CID 67156929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).