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

C17H18FIN4O2 — CID 25187538

IUPAC1-[4-(3-aminoazetidine-1-carbonyl)-5-(2-fluoro-4-iodoanilino)-1-methylpyrrol-2-yl]ethanone
SMILESCC(=O)c1cc(C(=O)N2CC(N)C2)c(Nc2ccc(I)cc2F)n1C
InChIInChI=1S/C17H18FIN4O2/c1-9(24)15-6-12(17(25)23-7-11(20)8-23)16(22(15)2)21-14-4-3-10(19)5-13(14)18/h3-6,11,21H,7-8,20H2,1-2H3
InChIKeyXAFMIDMQPXYJKC-UHFFFAOYSA-N
MW456.26 g/mol
LogP2.50
Rot. Bonds4

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

1-[4-(3-aminoazetidine-1-carbonyl)-5-(2-fluoro-4-iodoanilino)-1-methylpyrrol-2-yl]ethanone (PubChem CID 25187538) has the molecular formula C17H18FIN4O2 and a molecular weight of 456.26 g/mol. Its IUPAC name is 1-[4-(3-aminoazetidine-1-carbonyl)-5-(2-fluoro-4-iodoanilino)-1-methylpyrrol-2-yl]ethanone.

Molecular Properties

Compound Name1-[4-(3-aminoazetidine-1-carbonyl)-5-(2-fluoro-4-iodoanilino)-1-methylpyrrol-2-yl]ethanone
PubChem CID25187538
Molecular FormulaC17H18FIN4O2
Molecular Weight456.26 g/mol
Exact Mass456.05
IUPAC Name1-[4-(3-aminoazetidine-1-carbonyl)-5-(2-fluoro-4-iodoanilino)-1-methylpyrrol-2-yl]ethanone
SMILESCC(=O)c1cc(C(=O)N2CC(N)C2)c(Nc2ccc(I)cc2F)n1C
InChIInChI=1S/C17H18FIN4O2/c1-9(24)15-6-12(17(25)23-7-11(20)8-23)16(22(15)2)21-14-4-3-10(19)5-13(14)18/h3-6,11,21H,7-8,20H2,1-2H3
InChIKeyXAFMIDMQPXYJKC-UHFFFAOYSA-N
XLogP2.50
TPSA80.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.26
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-aminoazetidine-1-carbonyl)-5-(2-fluoro-4-iodoanilino)-1-methylpyrrol-2-yl]ethanone?
The IUPAC name of 1-[4-(3-aminoazetidine-1-carbonyl)-5-(2-fluoro-4-iodoanilino)-1-methylpyrrol-2-yl]ethanone (CID 25187538) is 1-[4-(3-aminoazetidine-1-carbonyl)-5-(2-fluoro-4-iodoanilino)-1-methylpyrrol-2-yl]ethanone.
What is the SMILES notation for 1-[4-(3-aminoazetidine-1-carbonyl)-5-(2-fluoro-4-iodoanilino)-1-methylpyrrol-2-yl]ethanone?
The canonical SMILES for 1-[4-(3-aminoazetidine-1-carbonyl)-5-(2-fluoro-4-iodoanilino)-1-methylpyrrol-2-yl]ethanone is CC(=O)c1cc(C(=O)N2CC(N)C2)c(Nc2ccc(I)cc2F)n1C.
What is the InChIKey of 1-[4-(3-aminoazetidine-1-carbonyl)-5-(2-fluoro-4-iodoanilino)-1-methylpyrrol-2-yl]ethanone?
The InChIKey is XAFMIDMQPXYJKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FIN4O2/c1-9(24)15-6-12(17(25)23-7-11(20)8-23)16(22(15)2)21-14-4-3-10(19)5-13(14)18/h3-6,11,21H,7-8,20H2,1-2H3.
What are the key properties of 1-[4-(3-aminoazetidine-1-carbonyl)-5-(2-fluoro-4-iodoanilino)-1-methylpyrrol-2-yl]ethanone?
1-[4-(3-aminoazetidine-1-carbonyl)-5-(2-fluoro-4-iodoanilino)-1-methylpyrrol-2-yl]ethanone has a molecular weight of 456.26 g/mol, XLogP of 2.50, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-aminoazetidine-1-carbonyl)-5-(2-fluoro-4-iodoanilino)-1-methylpyrrol-2-yl]ethanone is sourced from PubChem (CID 25187538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).