(E)-N-benzyl-3-[1-(4-bromo-2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-cyanoprop-2-enamide

C23H19BrFN3O — CID 1278873

About (E)-N-benzyl-3-[1-(4-bromo-2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-cyanoprop-2-enamide

(E)-N-benzyl-3-[1-(4-bromo-2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-cyanoprop-2-enamide (PubChem CID 1278873) has the molecular formula C23H19BrFN3O and a molecular weight of 452.33 g/mol. Its IUPAC name is (E)-N-benzyl-3-[1-(4-bromo-2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-cyanoprop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-benzyl-3-[1-(4-bromo-2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-cyanoprop-2-enamide
• PubChem CID: 1278873
• Molecular Formula: C23H19BrFN3O
• Molecular Weight: 452.33 g/mol
• Exact Mass: 451.07
• IUPAC Name: (E)-N-benzyl-3-[1-(4-bromo-2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-cyanoprop-2-enamide
• SMILES: Cc1cc(/C=C(\C#N)C(=O)NCc2ccccc2)c(C)n1-c1ccc(Br)cc1F
• InChI: InChI=1S/C23H19BrFN3O/c1-15-10-18(16(2)28(15)22-9-8-20(24)12-21(22)25)11-19(13-26)23(29)27-14-17-6-4-3-5-7-17/h3-12H,14H2,1-2H3,(H,27,29)/b19-11+
• InChIKey: GDXGLUXDPCNSKE-YBFXNURJSA-N
• XLogP: 5.22
• TPSA: 57.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.33
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-N-benzyl-3-[1-(4-bromo-2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-cyanoprop-2-enamide?

The IUPAC name of (E)-N-benzyl-3-[1-(4-bromo-2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-cyanoprop-2-enamide (CID 1278873) is (E)-N-benzyl-3-[1-(4-bromo-2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-cyanoprop-2-enamide.

What is the SMILES notation for (E)-N-benzyl-3-[1-(4-bromo-2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-cyanoprop-2-enamide?

The canonical SMILES for (E)-N-benzyl-3-[1-(4-bromo-2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-cyanoprop-2-enamide is Cc1cc(/C=C(\C#N)C(=O)NCc2ccccc2)c(C)n1-c1ccc(Br)cc1F.

What is the InChIKey of (E)-N-benzyl-3-[1-(4-bromo-2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-cyanoprop-2-enamide?

The InChIKey is GDXGLUXDPCNSKE-YBFXNURJSA-N. The full InChI is InChI=1S/C23H19BrFN3O/c1-15-10-18(16(2)28(15)22-9-8-20(24)12-21(22)25)11-19(13-26)23(29)27-14-17-6-4-3-5-7-17/h3-12H,14H2,1-2H3,(H,27,29)/b19-11+.

What are the key properties of (E)-N-benzyl-3-[1-(4-bromo-2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-cyanoprop-2-enamide?

(E)-N-benzyl-3-[1-(4-bromo-2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-cyanoprop-2-enamide has a molecular weight of 452.33 g/mol, XLogP of 5.22, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-benzyl-3-[1-(4-bromo-2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-cyanoprop-2-enamide is sourced from PubChem (CID 1278873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).