1-[4-(1-aminoethenyl)-5-(2-fluoro-4-iodoanilino)-1-methylpyrrol-2-yl]-2,2-difluoroethanone

C15H13F3IN3O — CID 89129482

IUPAC1-[4-(1-aminoethenyl)-5-(2-fluoro-4-iodoanilino)-1-methylpyrrol-2-yl]-2,2-difluoroethanone
SMILESC=C(N)c1cc(C(=O)C(F)F)n(C)c1Nc1ccc(I)cc1F
InChIInChI=1S/C15H13F3IN3O/c1-7(20)9-6-12(13(23)14(17)18)22(2)15(9)21-11-4-3-8(19)5-10(11)16/h3-6,14,21H,1,20H2,2H3
InChIKeyQLHZHMPJKFLORV-UHFFFAOYSA-N
MW435.19 g/mol
LogP3.89
Rot. Bonds5

About 1-[4-(1-aminoethenyl)-5-(2-fluoro-4-iodoanilino)-1-methylpyrrol-2-yl]-2,2-difluoroethanone

1-[4-(1-aminoethenyl)-5-(2-fluoro-4-iodoanilino)-1-methylpyrrol-2-yl]-2,2-difluoroethanone (PubChem CID 89129482) has the molecular formula C15H13F3IN3O and a molecular weight of 435.19 g/mol. Its IUPAC name is 1-[4-(1-aminoethenyl)-5-(2-fluoro-4-iodoanilino)-1-methylpyrrol-2-yl]-2,2-difluoroethanone.

Molecular Properties

Compound Name1-[4-(1-aminoethenyl)-5-(2-fluoro-4-iodoanilino)-1-methylpyrrol-2-yl]-2,2-difluoroethanone
PubChem CID89129482
Molecular FormulaC15H13F3IN3O
Molecular Weight435.19 g/mol
Exact Mass435.01
IUPAC Name1-[4-(1-aminoethenyl)-5-(2-fluoro-4-iodoanilino)-1-methylpyrrol-2-yl]-2,2-difluoroethanone
SMILESC=C(N)c1cc(C(=O)C(F)F)n(C)c1Nc1ccc(I)cc1F
InChIInChI=1S/C15H13F3IN3O/c1-7(20)9-6-12(13(23)14(17)18)22(2)15(9)21-11-4-3-8(19)5-10(11)16/h3-6,14,21H,1,20H2,2H3
InChIKeyQLHZHMPJKFLORV-UHFFFAOYSA-N
XLogP3.89
TPSA60.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.19
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[4-(1-aminoethenyl)-5-(2-fluoro-4-iodoanilino)-1-methylpyrrol-2-yl]-2,2-difluoroethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1-aminoethenyl)-5-(2-fluoro-4-iodoanilino)-1-methylpyrrol-2-yl]-2,2-difluoroethanone?
The IUPAC name of 1-[4-(1-aminoethenyl)-5-(2-fluoro-4-iodoanilino)-1-methylpyrrol-2-yl]-2,2-difluoroethanone (CID 89129482) is 1-[4-(1-aminoethenyl)-5-(2-fluoro-4-iodoanilino)-1-methylpyrrol-2-yl]-2,2-difluoroethanone.
What is the SMILES notation for 1-[4-(1-aminoethenyl)-5-(2-fluoro-4-iodoanilino)-1-methylpyrrol-2-yl]-2,2-difluoroethanone?
The canonical SMILES for 1-[4-(1-aminoethenyl)-5-(2-fluoro-4-iodoanilino)-1-methylpyrrol-2-yl]-2,2-difluoroethanone is C=C(N)c1cc(C(=O)C(F)F)n(C)c1Nc1ccc(I)cc1F.
What is the InChIKey of 1-[4-(1-aminoethenyl)-5-(2-fluoro-4-iodoanilino)-1-methylpyrrol-2-yl]-2,2-difluoroethanone?
The InChIKey is QLHZHMPJKFLORV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F3IN3O/c1-7(20)9-6-12(13(23)14(17)18)22(2)15(9)21-11-4-3-8(19)5-10(11)16/h3-6,14,21H,1,20H2,2H3.
What are the key properties of 1-[4-(1-aminoethenyl)-5-(2-fluoro-4-iodoanilino)-1-methylpyrrol-2-yl]-2,2-difluoroethanone?
1-[4-(1-aminoethenyl)-5-(2-fluoro-4-iodoanilino)-1-methylpyrrol-2-yl]-2,2-difluoroethanone has a molecular weight of 435.19 g/mol, XLogP of 3.89, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1-aminoethenyl)-5-(2-fluoro-4-iodoanilino)-1-methylpyrrol-2-yl]-2,2-difluoroethanone is sourced from PubChem (CID 89129482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).