1-[5-(2-fluoro-4-iodoanilino)-1-methyl-4-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrol-2-yl]ethanone

C16H15FIN5O — CID 25189182

IUPAC1-[5-(2-fluoro-4-iodoanilino)-1-methyl-4-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrol-2-yl]ethanone
SMILESCC(=O)c1cc(-c2n[nH]c(C)n2)c(Nc2ccc(I)cc2F)n1C
InChIInChI=1S/C16H15FIN5O/c1-8(24)14-7-11(15-19-9(2)21-22-15)16(23(14)3)20-13-5-4-10(18)6-12(13)17/h4-7,20H,1-3H3,(H,19,21,22)
InChIKeyXSDNIDIMWSZCFR-UHFFFAOYSA-N
MW439.23 g/mol
LogP3.81
Rot. Bonds4

About 1-[5-(2-fluoro-4-iodoanilino)-1-methyl-4-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrol-2-yl]ethanone

1-[5-(2-fluoro-4-iodoanilino)-1-methyl-4-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrol-2-yl]ethanone (PubChem CID 25189182) has the molecular formula C16H15FIN5O and a molecular weight of 439.23 g/mol. Its IUPAC name is 1-[5-(2-fluoro-4-iodoanilino)-1-methyl-4-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrol-2-yl]ethanone.

Molecular Properties

Compound Name1-[5-(2-fluoro-4-iodoanilino)-1-methyl-4-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrol-2-yl]ethanone
PubChem CID25189182
Molecular FormulaC16H15FIN5O
Molecular Weight439.23 g/mol
Exact Mass439.03
IUPAC Name1-[5-(2-fluoro-4-iodoanilino)-1-methyl-4-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrol-2-yl]ethanone
SMILESCC(=O)c1cc(-c2n[nH]c(C)n2)c(Nc2ccc(I)cc2F)n1C
InChIInChI=1S/C16H15FIN5O/c1-8(24)14-7-11(15-19-9(2)21-22-15)16(23(14)3)20-13-5-4-10(18)6-12(13)17/h4-7,20H,1-3H3,(H,19,21,22)
InChIKeyXSDNIDIMWSZCFR-UHFFFAOYSA-N
XLogP3.81
TPSA75.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.23
LogP ≤ 53.81
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

(Z)-1-[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one
CID 87712403
1-[5-[(4-fluorophenyl)methyl]-1H-pyrrol-2-yl]-3-(1H-1,2,4-triazol-5-yl)propane-1,3-dione
CID 91365365
1-[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]-3-(1H-1,2,4-triazol-3-yl)propane-1,3-dione
CID 16073037
1-[2-[difluoro-(4-fluorophenyl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[1,2-a][1,3,5]triazin-6-yl]ethanone
CID 66985077
1-[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one
CID 69138121
1-[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one
CID 69139483
1-[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one
CID 69599789
1-[4-[(E)-1-aminoprop-1-enyl]-5-(2-fluoro-4-iodoanilino)-1-methylpyrrol-2-yl]propan-1-one
CID 70951235
1-[4-(1-Aminoethenyl)-5-(2-fluoro-4-iodoanilino)-1-methylpyrrol-2-yl]propan-1-one
CID 89129473
1-[5-(2-Fluoro-4-iodoanilino)-1-methyl-4-[1-(1,2,4-oxadiazol-5-ylamino)ethenyl]pyrrol-2-yl]ethanone
CID 89129475
1-[4-(1-Aminoethenyl)-5-(2-fluoro-4-iodoanilino)-1-methylpyrrol-2-yl]-2,2-difluoroethanone
CID 89129482
1-[4-(1-Aminoethenyl)-5-(2-fluoro-4-iodoanilino)-1-methylpyrrol-2-yl]ethanone
CID 89129510

Frequently Asked Questions

What is the IUPAC name of 1-[5-(2-fluoro-4-iodoanilino)-1-methyl-4-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrol-2-yl]ethanone?
The IUPAC name of 1-[5-(2-fluoro-4-iodoanilino)-1-methyl-4-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrol-2-yl]ethanone (CID 25189182) is 1-[5-(2-fluoro-4-iodoanilino)-1-methyl-4-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrol-2-yl]ethanone.
What is the SMILES notation for 1-[5-(2-fluoro-4-iodoanilino)-1-methyl-4-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrol-2-yl]ethanone?
The canonical SMILES for 1-[5-(2-fluoro-4-iodoanilino)-1-methyl-4-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrol-2-yl]ethanone is CC(=O)c1cc(-c2n[nH]c(C)n2)c(Nc2ccc(I)cc2F)n1C.
What is the InChIKey of 1-[5-(2-fluoro-4-iodoanilino)-1-methyl-4-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrol-2-yl]ethanone?
The InChIKey is XSDNIDIMWSZCFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FIN5O/c1-8(24)14-7-11(15-19-9(2)21-22-15)16(23(14)3)20-13-5-4-10(18)6-12(13)17/h4-7,20H,1-3H3,(H,19,21,22).
What are the key properties of 1-[5-(2-fluoro-4-iodoanilino)-1-methyl-4-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrol-2-yl]ethanone?
1-[5-(2-fluoro-4-iodoanilino)-1-methyl-4-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrol-2-yl]ethanone has a molecular weight of 439.23 g/mol, XLogP of 3.81, 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)-1-methyl-4-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrol-2-yl]ethanone is sourced from PubChem (CID 25189182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).