(E)-N-(2-chloro-4-fluorophenyl)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]prop-2-enamide

C20H21ClFN3O — CID 134059488

About (E)-N-(2-chloro-4-fluorophenyl)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]prop-2-enamide

(E)-N-(2-chloro-4-fluorophenyl)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]prop-2-enamide (PubChem CID 134059488) has the molecular formula C20H21ClFN3O and a molecular weight of 373.86 g/mol. Its IUPAC name is (E)-N-(2-chloro-4-fluorophenyl)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-(2-chloro-4-fluorophenyl)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]prop-2-enamide
• PubChem CID: 134059488
• Molecular Formula: C20H21ClFN3O
• Molecular Weight: 373.86 g/mol
• Exact Mass: 373.14
• IUPAC Name: (E)-N-(2-chloro-4-fluorophenyl)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]prop-2-enamide
• SMILES: Cc1cc(/C=C(\C#N)C(=O)Nc2ccc(F)cc2Cl)c(C)n1CC(C)C
• InChI: InChI=1S/C20H21ClFN3O/c1-12(2)11-25-13(3)7-15(14(25)4)8-16(10-23)20(26)24-19-6-5-17(22)9-18(19)21/h5-9,12H,11H2,1-4H3,(H,24,26)/b16-8+
• InChIKey: BVBULXPVRCDDRD-LZYBPNLTSA-N
• XLogP: 5.10
• TPSA: 57.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	373.86
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'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-(2-chloro-4-fluorophenyl)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]prop-2-enamide?

The IUPAC name of (E)-N-(2-chloro-4-fluorophenyl)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]prop-2-enamide (CID 134059488) is (E)-N-(2-chloro-4-fluorophenyl)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]prop-2-enamide.

What is the SMILES notation for (E)-N-(2-chloro-4-fluorophenyl)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]prop-2-enamide?

The canonical SMILES for (E)-N-(2-chloro-4-fluorophenyl)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]prop-2-enamide is Cc1cc(/C=C(\C#N)C(=O)Nc2ccc(F)cc2Cl)c(C)n1CC(C)C.

What is the InChIKey of (E)-N-(2-chloro-4-fluorophenyl)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]prop-2-enamide?

The InChIKey is BVBULXPVRCDDRD-LZYBPNLTSA-N. The full InChI is InChI=1S/C20H21ClFN3O/c1-12(2)11-25-13(3)7-15(14(25)4)8-16(10-23)20(26)24-19-6-5-17(22)9-18(19)21/h5-9,12H,11H2,1-4H3,(H,24,26)/b16-8+.

What are the key properties of (E)-N-(2-chloro-4-fluorophenyl)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]prop-2-enamide?

(E)-N-(2-chloro-4-fluorophenyl)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]prop-2-enamide has a molecular weight of 373.86 g/mol, XLogP of 5.10, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-(2-chloro-4-fluorophenyl)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]prop-2-enamide is sourced from PubChem (CID 134059488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).