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

C17H19FIN3O5 — CID 74402613

IUPAC5-acetyl-N-(2,3-dihydroxypropoxy)-2-(2-fluoro-4-iodoanilino)-1-methylpyrrole-3-carboxamide
SMILESCC(=O)c1cc(C(=O)NOCC(O)CO)c(Nc2ccc(I)cc2F)n1C
InChIInChI=1S/C17H19FIN3O5/c1-9(24)15-6-12(17(26)21-27-8-11(25)7-23)16(22(15)2)20-14-4-3-10(19)5-13(14)18/h3-6,11,20,23,25H,7-8H2,1-2H3,(H,21,26)
InChIKeyCVWGXRGATRNFPQ-UHFFFAOYSA-N
MW491.26 g/mol
LogP1.73
Rot. Bonds8

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

5-acetyl-N-(2,3-dihydroxypropoxy)-2-(2-fluoro-4-iodoanilino)-1-methylpyrrole-3-carboxamide (PubChem CID 74402613) has the molecular formula C17H19FIN3O5 and a molecular weight of 491.26 g/mol. Its IUPAC name is 5-acetyl-N-(2,3-dihydroxypropoxy)-2-(2-fluoro-4-iodoanilino)-1-methylpyrrole-3-carboxamide.

Molecular Properties

Compound Name5-acetyl-N-(2,3-dihydroxypropoxy)-2-(2-fluoro-4-iodoanilino)-1-methylpyrrole-3-carboxamide
PubChem CID74402613
Molecular FormulaC17H19FIN3O5
Molecular Weight491.26 g/mol
Exact Mass491.04
IUPAC Name5-acetyl-N-(2,3-dihydroxypropoxy)-2-(2-fluoro-4-iodoanilino)-1-methylpyrrole-3-carboxamide
SMILESCC(=O)c1cc(C(=O)NOCC(O)CO)c(Nc2ccc(I)cc2F)n1C
InChIInChI=1S/C17H19FIN3O5/c1-9(24)15-6-12(17(26)21-27-8-11(25)7-23)16(22(15)2)20-14-4-3-10(19)5-13(14)18/h3-6,11,20,23,25H,7-8H2,1-2H3,(H,21,26)
InChIKeyCVWGXRGATRNFPQ-UHFFFAOYSA-N
XLogP1.73
TPSA112.82 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.26
LogP ≤ 51.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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-N-(2,3-dihydroxypropoxy)-4-fluoro-2-(2-fluoro-4-iodoanilino)-1-methylpyrrole-3-carboxamide
CID 74403119
5-acetyl-N-(2-hydroxyethoxy)-2-(4-iodo-2-methylanilino)-1-methylpyrrole-3-carboxamide
CID 25189177
5-bromo-N-(2,3-dihydroxypropoxy)-4-fluoro-2-(2-fluoro-4-iodoanilino)benzamide
CID 22286479
5-acetyl-N-(1,3-dihydroxypropan-2-yloxy)-2-(2-fluoro-4-methylanilino)-1-methylpyrrole-3-carboxamide
CID 143666937
6-chloro-N-[(2R)-2,3-dihydroxypropoxy]-3-(2-fluoro-4-iodoanilino)pyridazine-4-carboxamide
CID 59424202
N-[(3S)-3,4-dihydroxybutoxy]-4-(2-fluoro-4-iodoanilino)-1,3-dimethyl-2,6-dioxopyrimidine-5-carboxamide
CID 25108961
N-[(2R)-2,3-dihydroxypropoxy]-6-(2-fluoro-4-iodoanilino)-1-oxo-2,3-dihydroisoindole-5-carboxamide
CID 45107546
1-[4-(1-aminoethenyl)-5-(2-fluoro-4-iodoanilino)-1-methylpyrrol-2-yl]-2-hydroxyethanone
CID 89129472
7-bromo-N-[(2R)-2,3-dihydroxypropoxy]-3-(2-fluoro-4-iodoanilino)-1-methylpyrrolo[3,2-c]pyridine-2-carboxamide
CID 59596529
1-[5-(2-fluoro-4-iodoanilino)-4-(3-hydroxypyrrolidine-1-carbonyl)-1-methylpyrrol-2-yl]ethanone
CID 67156929
5-chloro-3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxybutoxy)benzamide
CID 22271671

Frequently Asked Questions

What is the IUPAC name of 5-acetyl-N-(2,3-dihydroxypropoxy)-2-(2-fluoro-4-iodoanilino)-1-methylpyrrole-3-carboxamide?
The IUPAC name of 5-acetyl-N-(2,3-dihydroxypropoxy)-2-(2-fluoro-4-iodoanilino)-1-methylpyrrole-3-carboxamide (CID 74402613) is 5-acetyl-N-(2,3-dihydroxypropoxy)-2-(2-fluoro-4-iodoanilino)-1-methylpyrrole-3-carboxamide.
What is the SMILES notation for 5-acetyl-N-(2,3-dihydroxypropoxy)-2-(2-fluoro-4-iodoanilino)-1-methylpyrrole-3-carboxamide?
The canonical SMILES for 5-acetyl-N-(2,3-dihydroxypropoxy)-2-(2-fluoro-4-iodoanilino)-1-methylpyrrole-3-carboxamide is CC(=O)c1cc(C(=O)NOCC(O)CO)c(Nc2ccc(I)cc2F)n1C.
What is the InChIKey of 5-acetyl-N-(2,3-dihydroxypropoxy)-2-(2-fluoro-4-iodoanilino)-1-methylpyrrole-3-carboxamide?
The InChIKey is CVWGXRGATRNFPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FIN3O5/c1-9(24)15-6-12(17(26)21-27-8-11(25)7-23)16(22(15)2)20-14-4-3-10(19)5-13(14)18/h3-6,11,20,23,25H,7-8H2,1-2H3,(H,21,26).
What are the key properties of 5-acetyl-N-(2,3-dihydroxypropoxy)-2-(2-fluoro-4-iodoanilino)-1-methylpyrrole-3-carboxamide?
5-acetyl-N-(2,3-dihydroxypropoxy)-2-(2-fluoro-4-iodoanilino)-1-methylpyrrole-3-carboxamide has a molecular weight of 491.26 g/mol, XLogP of 1.73, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-N-(2,3-dihydroxypropoxy)-2-(2-fluoro-4-iodoanilino)-1-methylpyrrole-3-carboxamide is sourced from PubChem (CID 74402613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).