(Z)-2-cyano-3-[2,5-dimethyl-1-(5-methyl-2-pyridinyl)pyrrol-3-yl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide

C23H19F3N4O — CID 126243257

About (Z)-2-cyano-3-[2,5-dimethyl-1-(5-methyl-2-pyridinyl)pyrrol-3-yl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide

(Z)-2-cyano-3-[2,5-dimethyl-1-(5-methyl-2-pyridinyl)pyrrol-3-yl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide (PubChem CID 126243257) has the molecular formula C23H19F3N4O and a molecular weight of 424.43 g/mol. Its IUPAC name is (Z)-2-cyano-3-[2,5-dimethyl-1-(5-methyl-2-pyridinyl)pyrrol-3-yl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: (Z)-2-cyano-3-[2,5-dimethyl-1-(5-methyl-2-pyridinyl)pyrrol-3-yl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
• PubChem CID: 126243257
• Molecular Formula: C23H19F3N4O
• Molecular Weight: 424.43 g/mol
• Exact Mass: 424.15
• IUPAC Name: (Z)-2-cyano-3-[2,5-dimethyl-1-(5-methyl-2-pyridinyl)pyrrol-3-yl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
• SMILES: Cc1ccc(-n2c(C)cc(/C=C(/C#N)C(=O)Nc3cccc(C(F)(F)F)c3)c2C)nc1
• InChI: InChI=1S/C23H19F3N4O/c1-14-7-8-21(28-13-14)30-15(2)9-17(16(30)3)10-18(12-27)22(31)29-20-6-4-5-19(11-20)23(24,25)26/h4-11,13H,1-3H3,(H,29,31)/b18-10-
• InChIKey: VREYTDNYODIIHM-ZDLGFXPLSA-N
• XLogP: 5.36
• TPSA: 70.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	424.43
LogP ≤ 5	5.36
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-3-[2,5-dimethyl-1-(5-methyl-2-pyridinyl)pyrrol-3-yl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide?

The IUPAC name of (Z)-2-cyano-3-[2,5-dimethyl-1-(5-methyl-2-pyridinyl)pyrrol-3-yl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide (CID 126243257) is (Z)-2-cyano-3-[2,5-dimethyl-1-(5-methyl-2-pyridinyl)pyrrol-3-yl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide.

What is the SMILES notation for (Z)-2-cyano-3-[2,5-dimethyl-1-(5-methyl-2-pyridinyl)pyrrol-3-yl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide?

The canonical SMILES for (Z)-2-cyano-3-[2,5-dimethyl-1-(5-methyl-2-pyridinyl)pyrrol-3-yl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide is Cc1ccc(-n2c(C)cc(/C=C(/C#N)C(=O)Nc3cccc(C(F)(F)F)c3)c2C)nc1.

What is the InChIKey of (Z)-2-cyano-3-[2,5-dimethyl-1-(5-methyl-2-pyridinyl)pyrrol-3-yl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide?

The InChIKey is VREYTDNYODIIHM-ZDLGFXPLSA-N. The full InChI is InChI=1S/C23H19F3N4O/c1-14-7-8-21(28-13-14)30-15(2)9-17(16(30)3)10-18(12-27)22(31)29-20-6-4-5-19(11-20)23(24,25)26/h4-11,13H,1-3H3,(H,29,31)/b18-10-.

What are the key properties of (Z)-2-cyano-3-[2,5-dimethyl-1-(5-methyl-2-pyridinyl)pyrrol-3-yl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide?

(Z)-2-cyano-3-[2,5-dimethyl-1-(5-methyl-2-pyridinyl)pyrrol-3-yl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide has a molecular weight of 424.43 g/mol, XLogP of 5.36, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-2-cyano-3-[2,5-dimethyl-1-(5-methyl-2-pyridinyl)pyrrol-3-yl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 126243257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).