(Z)-2-cyano-N-cyclopentyl-3-[1-[4-[(4-fluorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]prop-2-enamide

C28H28FN3O2 — CID 126197465

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

(Z)-2-cyano-N-cyclopentyl-3-[1-[4-[(4-fluorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]prop-2-enamide (PubChem CID 126197465) has the molecular formula C28H28FN3O2 and a molecular weight of 457.55 g/mol. Its IUPAC name is (Z)-2-cyano-N-cyclopentyl-3-[1-[4-[(4-fluorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]prop-2-enamide.

Molecular Properties

• Compound Name: (Z)-2-cyano-N-cyclopentyl-3-[1-[4-[(4-fluorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]prop-2-enamide
• PubChem CID: 126197465
• Molecular Formula: C28H28FN3O2
• Molecular Weight: 457.55 g/mol
• Exact Mass: 457.22
• IUPAC Name: (Z)-2-cyano-N-cyclopentyl-3-[1-[4-[(4-fluorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]prop-2-enamide
• SMILES: Cc1cc(/C=C(/C#N)C(=O)NC2CCCC2)c(C)n1-c1ccc(OCc2ccc(F)cc2)cc1
• InChI: InChI=1S/C28H28FN3O2/c1-19-15-22(16-23(17-30)28(33)31-25-5-3-4-6-25)20(2)32(19)26-11-13-27(14-12-26)34-18-21-7-9-24(29)10-8-21/h7-16,25H,3-6,18H2,1-2H3,(H,31,33)/b23-16-
• InChIKey: DWDPAJSQLZYSKJ-KQWNVCNZSA-N
• XLogP: 5.78
• TPSA: 67.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.55
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	1
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (Z)-2-cyano-N-cyclopentyl-3-[1-[4-[(4-fluorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]prop-2-enamide (CID 126197465) is (Z)-2-cyano-N-cyclopentyl-3-[1-[4-[(4-fluorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]prop-2-enamide.

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

The canonical SMILES for (Z)-2-cyano-N-cyclopentyl-3-[1-[4-[(4-fluorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]prop-2-enamide is Cc1cc(/C=C(/C#N)C(=O)NC2CCCC2)c(C)n1-c1ccc(OCc2ccc(F)cc2)cc1.

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

The InChIKey is DWDPAJSQLZYSKJ-KQWNVCNZSA-N. The full InChI is InChI=1S/C28H28FN3O2/c1-19-15-22(16-23(17-30)28(33)31-25-5-3-4-6-25)20(2)32(19)26-11-13-27(14-12-26)34-18-21-7-9-24(29)10-8-21/h7-16,25H,3-6,18H2,1-2H3,(H,31,33)/b23-16-.

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

(Z)-2-cyano-N-cyclopentyl-3-[1-[4-[(4-fluorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]prop-2-enamide has a molecular weight of 457.55 g/mol, XLogP of 5.78, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-2-cyano-N-cyclopentyl-3-[1-[4-[(4-fluorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]prop-2-enamide is sourced from PubChem (CID 126197465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).