5-acetyl-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-1-methylpyrrole-3-carboxamide

C16H17FIN3O4 — CID 24784164

IUPAC5-acetyl-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-1-methylpyrrole-3-carboxamide
SMILESCC(=O)c1cc(C(=O)NOCCO)c(Nc2ccc(I)cc2F)n1C
InChIInChI=1S/C16H17FIN3O4/c1-9(23)14-8-11(16(24)20-25-6-5-22)15(21(14)2)19-13-4-3-10(18)7-12(13)17/h3-4,7-8,19,22H,5-6H2,1-2H3,(H,20,24)
InChIKeyWRHOGNMBUWCIAC-UHFFFAOYSA-N
MW461.23 g/mol
LogP2.37
Rot. Bonds7

About 5-acetyl-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-1-methylpyrrole-3-carboxamide

5-acetyl-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-1-methylpyrrole-3-carboxamide (PubChem CID 24784164) has the molecular formula C16H17FIN3O4 and a molecular weight of 461.23 g/mol. Its IUPAC name is 5-acetyl-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-1-methylpyrrole-3-carboxamide.

Molecular Properties

Compound Name5-acetyl-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-1-methylpyrrole-3-carboxamide
PubChem CID24784164
Molecular FormulaC16H17FIN3O4
Molecular Weight461.23 g/mol
Exact Mass461.02
IUPAC Name5-acetyl-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-1-methylpyrrole-3-carboxamide
SMILESCC(=O)c1cc(C(=O)NOCCO)c(Nc2ccc(I)cc2F)n1C
InChIInChI=1S/C16H17FIN3O4/c1-9(23)14-8-11(16(24)20-25-6-5-22)15(21(14)2)19-13-4-3-10(18)7-12(13)17/h3-4,7-8,19,22H,5-6H2,1-2H3,(H,20,24)
InChIKeyWRHOGNMBUWCIAC-UHFFFAOYSA-N
XLogP2.37
TPSA92.59 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.23
LogP ≤ 52.37
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-N-(2-hydroxyethoxy)-2-(4-iodo-2-methylanilino)-1-methylpyrrole-3-carboxamide
CID 25189177
5-acetyl-N-(2,3-dihydroxypropoxy)-2-(2-fluoro-4-iodoanilino)-1-methylpyrrole-3-carboxamide
CID 74402613
4,5-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)benzamide
CID 10114957
4-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-1-methyl-6-oxopyridine-3-carboxamide
CID 11213014
4-fluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)benzamide
CID 10224849
5-fluoro-2-(2-fluoro-4-methylanilino)-N-(2-hydroxyethoxy)-1-methyl-6-oxopyridine-3-carboxamide
CID 143438987
5-acetyl-N-(1,3-dihydroxypropan-2-yloxy)-2-(2-fluoro-4-methylanilino)-1-methylpyrrole-3-carboxamide
CID 143666937
2-[[2-(2-fluoro-4-iodoanilino)-1,5-dimethyl-6-oxopyridine-3-carbonyl]amino]oxyethyl (2S)-2-aminopropanoate
CID 89307323
1-[4-(1-aminoethenyl)-5-(2-fluoro-4-iodoanilino)-1-methylpyrrol-2-yl]-2-hydroxyethanone
CID 89129472
CID 89010523
CID 89010523
3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-5-[(Z)-N-(2-hydroxyethoxy)-C-methylcarbonimidoyl]benzamide
CID 23132344
5-acetyl-N-(2,3-dihydroxypropoxy)-4-fluoro-2-(2-fluoro-4-iodoanilino)-1-methylpyrrole-3-carboxamide
CID 74403119

Frequently Asked Questions

What is the IUPAC name of 5-acetyl-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-1-methylpyrrole-3-carboxamide?
The IUPAC name of 5-acetyl-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-1-methylpyrrole-3-carboxamide (CID 24784164) is 5-acetyl-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-1-methylpyrrole-3-carboxamide.
What is the SMILES notation for 5-acetyl-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-1-methylpyrrole-3-carboxamide?
The canonical SMILES for 5-acetyl-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-1-methylpyrrole-3-carboxamide is CC(=O)c1cc(C(=O)NOCCO)c(Nc2ccc(I)cc2F)n1C.
What is the InChIKey of 5-acetyl-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-1-methylpyrrole-3-carboxamide?
The InChIKey is WRHOGNMBUWCIAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FIN3O4/c1-9(23)14-8-11(16(24)20-25-6-5-22)15(21(14)2)19-13-4-3-10(18)7-12(13)17/h3-4,7-8,19,22H,5-6H2,1-2H3,(H,20,24).
What are the key properties of 5-acetyl-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-1-methylpyrrole-3-carboxamide?
5-acetyl-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-1-methylpyrrole-3-carboxamide has a molecular weight of 461.23 g/mol, XLogP of 2.37, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-1-methylpyrrole-3-carboxamide is sourced from PubChem (CID 24784164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).