(Z)-3-[1-(4-bromo-2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide

C22H17BrFN3O2 — CID 126382304

About (Z)-3-[1-(4-bromo-2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide

(Z)-3-[1-(4-bromo-2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide (PubChem CID 126382304) has the molecular formula C22H17BrFN3O2 and a molecular weight of 454.30 g/mol. Its IUPAC name is (Z)-3-[1-(4-bromo-2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide.

Molecular Properties

• Compound Name: (Z)-3-[1-(4-bromo-2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide
• PubChem CID: 126382304
• Molecular Formula: C22H17BrFN3O2
• Molecular Weight: 454.30 g/mol
• Exact Mass: 453.05
• IUPAC Name: (Z)-3-[1-(4-bromo-2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide
• SMILES: Cc1cc(/C=C(/C#N)C(=O)Nc2ccc(O)cc2)c(C)n1-c1ccc(Br)cc1F
• InChI: InChI=1S/C22H17BrFN3O2/c1-13-9-15(14(2)27(13)21-8-3-17(23)11-20(21)24)10-16(12-25)22(29)26-18-4-6-19(28)7-5-18/h3-11,28H,1-2H3,(H,26,29)/b16-10-
• InChIKey: JEWUWMUIFBVXPM-YBEGLDIGSA-N
• XLogP: 5.25
• TPSA: 78.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.30
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[1-(4-bromo-2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide?

The IUPAC name of (Z)-3-[1-(4-bromo-2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide (CID 126382304) is (Z)-3-[1-(4-bromo-2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide.

What is the SMILES notation for (Z)-3-[1-(4-bromo-2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide?

The canonical SMILES for (Z)-3-[1-(4-bromo-2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide is Cc1cc(/C=C(/C#N)C(=O)Nc2ccc(O)cc2)c(C)n1-c1ccc(Br)cc1F.

What is the InChIKey of (Z)-3-[1-(4-bromo-2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide?

The InChIKey is JEWUWMUIFBVXPM-YBEGLDIGSA-N. The full InChI is InChI=1S/C22H17BrFN3O2/c1-13-9-15(14(2)27(13)21-8-3-17(23)11-20(21)24)10-16(12-25)22(29)26-18-4-6-19(28)7-5-18/h3-11,28H,1-2H3,(H,26,29)/b16-10-.

What are the key properties of (Z)-3-[1-(4-bromo-2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide?

(Z)-3-[1-(4-bromo-2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide has a molecular weight of 454.30 g/mol, XLogP of 5.25, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3-[1-(4-bromo-2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide is sourced from PubChem (CID 126382304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).