1-[5-(2-fluoro-4-iodoanilino)-4-[2-(2-hydroxyethoxyamino)cyclopropyl]-1,3-dimethylpyrrol-2-yl]ethanone

C19H23FIN3O3 — CID 143666929

IUPAC1-[5-(2-fluoro-4-iodoanilino)-4-[2-(2-hydroxyethoxyamino)cyclopropyl]-1,3-dimethylpyrrol-2-yl]ethanone
SMILESCC(=O)c1c(C)c(C2CC2NOCCO)c(Nc2ccc(I)cc2F)n1C
InChIInChI=1S/C19H23FIN3O3/c1-10-17(13-9-16(13)23-27-7-6-25)19(24(3)18(10)11(2)26)22-15-5-4-12(21)8-14(15)20/h4-5,8,13,16,22-23,25H,6-7,9H2,1-3H3
InChIKeyQOOUECHDPGSYIL-UHFFFAOYSA-N
MW487.31 g/mol
LogP3.39
Rot. Bonds8

About 1-[5-(2-fluoro-4-iodoanilino)-4-[2-(2-hydroxyethoxyamino)cyclopropyl]-1,3-dimethylpyrrol-2-yl]ethanone

1-[5-(2-fluoro-4-iodoanilino)-4-[2-(2-hydroxyethoxyamino)cyclopropyl]-1,3-dimethylpyrrol-2-yl]ethanone (PubChem CID 143666929) has the molecular formula C19H23FIN3O3 and a molecular weight of 487.31 g/mol. Its IUPAC name is 1-[5-(2-fluoro-4-iodoanilino)-4-[2-(2-hydroxyethoxyamino)cyclopropyl]-1,3-dimethylpyrrol-2-yl]ethanone.

Molecular Properties

Compound Name1-[5-(2-fluoro-4-iodoanilino)-4-[2-(2-hydroxyethoxyamino)cyclopropyl]-1,3-dimethylpyrrol-2-yl]ethanone
PubChem CID143666929
Molecular FormulaC19H23FIN3O3
Molecular Weight487.31 g/mol
Exact Mass487.08
IUPAC Name1-[5-(2-fluoro-4-iodoanilino)-4-[2-(2-hydroxyethoxyamino)cyclopropyl]-1,3-dimethylpyrrol-2-yl]ethanone
SMILESCC(=O)c1c(C)c(C2CC2NOCCO)c(Nc2ccc(I)cc2F)n1C
InChIInChI=1S/C19H23FIN3O3/c1-10-17(13-9-16(13)23-27-7-6-25)19(24(3)18(10)11(2)26)22-15-5-4-12(21)8-14(15)20/h4-5,8,13,16,22-23,25H,6-7,9H2,1-3H3
InChIKeyQOOUECHDPGSYIL-UHFFFAOYSA-N
XLogP3.39
TPSA75.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.31
LogP ≤ 53.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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
N-acetyl-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-1,4-dimethylpyrrole-3-carboxamide
CID 90858470
5-acetyl-N-(2,3-dihydroxypropoxy)-4-fluoro-2-(2-fluoro-4-iodoanilino)-1-methylpyrrole-3-carboxamide
CID 74403119
6-(2-fluoro-4-iodoanilino)-7-[hydroxy-(2-hydroxyethoxyamino)methyl]-5-methyl-[1,3]thiazolo[4,5-c]pyridin-4-one
CID 126592379
5-acetyl-N-(2,3-dihydroxypropoxy)-2-(2-fluoro-4-iodoanilino)-1-methylpyrrole-3-carboxamide
CID 74402613
4-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-1-methyl-6-oxopyridine-3-carboxamide
CID 11213014
5-acetyl-N-(2-hydroxyethoxy)-2-(4-iodo-2-methylanilino)-1-methylpyrrole-3-carboxamide
CID 25189177
4,5-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)benzamide
CID 10114957
2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-1,5-dimethyl-6-oxo-2,3-dihydropyridine-3-carboxamide
CID 154553691
4-fluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)benzamide
CID 10224849
6-(2-fluoro-4-iodoanilino)-7-[(2-hydroxyethoxyamino)methoxymethyl]-2,5-dimethyl-[1,3]oxazolo[4,5-c]pyridin-4-one
CID 126592633

Frequently Asked Questions

What is the IUPAC name of 1-[5-(2-fluoro-4-iodoanilino)-4-[2-(2-hydroxyethoxyamino)cyclopropyl]-1,3-dimethylpyrrol-2-yl]ethanone?
The IUPAC name of 1-[5-(2-fluoro-4-iodoanilino)-4-[2-(2-hydroxyethoxyamino)cyclopropyl]-1,3-dimethylpyrrol-2-yl]ethanone (CID 143666929) is 1-[5-(2-fluoro-4-iodoanilino)-4-[2-(2-hydroxyethoxyamino)cyclopropyl]-1,3-dimethylpyrrol-2-yl]ethanone.
What is the SMILES notation for 1-[5-(2-fluoro-4-iodoanilino)-4-[2-(2-hydroxyethoxyamino)cyclopropyl]-1,3-dimethylpyrrol-2-yl]ethanone?
The canonical SMILES for 1-[5-(2-fluoro-4-iodoanilino)-4-[2-(2-hydroxyethoxyamino)cyclopropyl]-1,3-dimethylpyrrol-2-yl]ethanone is CC(=O)c1c(C)c(C2CC2NOCCO)c(Nc2ccc(I)cc2F)n1C.
What is the InChIKey of 1-[5-(2-fluoro-4-iodoanilino)-4-[2-(2-hydroxyethoxyamino)cyclopropyl]-1,3-dimethylpyrrol-2-yl]ethanone?
The InChIKey is QOOUECHDPGSYIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23FIN3O3/c1-10-17(13-9-16(13)23-27-7-6-25)19(24(3)18(10)11(2)26)22-15-5-4-12(21)8-14(15)20/h4-5,8,13,16,22-23,25H,6-7,9H2,1-3H3.
What are the key properties of 1-[5-(2-fluoro-4-iodoanilino)-4-[2-(2-hydroxyethoxyamino)cyclopropyl]-1,3-dimethylpyrrol-2-yl]ethanone?
1-[5-(2-fluoro-4-iodoanilino)-4-[2-(2-hydroxyethoxyamino)cyclopropyl]-1,3-dimethylpyrrol-2-yl]ethanone has a molecular weight of 487.31 g/mol, XLogP of 3.39, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2-fluoro-4-iodoanilino)-4-[2-(2-hydroxyethoxyamino)cyclopropyl]-1,3-dimethylpyrrol-2-yl]ethanone is sourced from PubChem (CID 143666929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).