2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]-N-(1-methyl-6-oxo-3-pyridinyl)prop-2-enamide

C20H24N4O2 — CID 91942558

About 2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]-N-(1-methyl-6-oxo-3-pyridinyl)prop-2-enamide

2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]-N-(1-methyl-6-oxo-3-pyridinyl)prop-2-enamide (PubChem CID 91942558) has the molecular formula C20H24N4O2 and a molecular weight of 352.44 g/mol. Its IUPAC name is 2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]-N-(1-methyl-6-oxo-3-pyridinyl)prop-2-enamide.

Molecular Properties

• Compound Name: 2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]-N-(1-methyl-6-oxo-3-pyridinyl)prop-2-enamide
• PubChem CID: 91942558
• Molecular Formula: C20H24N4O2
• Molecular Weight: 352.44 g/mol
• Exact Mass: 352.19
• IUPAC Name: 2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]-N-(1-methyl-6-oxo-3-pyridinyl)prop-2-enamide
• SMILES: Cc1cc(C=C(C#N)C(=O)Nc2ccc(=O)n(C)c2)c(C)n1CC(C)C
• InChI: InChI=1S/C20H24N4O2/c1-13(2)11-24-14(3)8-16(15(24)4)9-17(10-21)20(26)22-18-6-7-19(25)23(5)12-18/h6-9,12-13H,11H2,1-5H3,(H,22,26)
• InChIKey: HTTFSNNYTZYGPU-UHFFFAOYSA-N
• XLogP: 3.01
• TPSA: 79.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	352.44
LogP ≤ 5	3.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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 2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]-N-(1-methyl-6-oxo-3-pyridinyl)prop-2-enamide?

The IUPAC name of 2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]-N-(1-methyl-6-oxo-3-pyridinyl)prop-2-enamide (CID 91942558) is 2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]-N-(1-methyl-6-oxo-3-pyridinyl)prop-2-enamide.

What is the SMILES notation for 2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]-N-(1-methyl-6-oxo-3-pyridinyl)prop-2-enamide?

The canonical SMILES for 2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]-N-(1-methyl-6-oxo-3-pyridinyl)prop-2-enamide is Cc1cc(C=C(C#N)C(=O)Nc2ccc(=O)n(C)c2)c(C)n1CC(C)C.

What is the InChIKey of 2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]-N-(1-methyl-6-oxo-3-pyridinyl)prop-2-enamide?

The InChIKey is HTTFSNNYTZYGPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O2/c1-13(2)11-24-14(3)8-16(15(24)4)9-17(10-21)20(26)22-18-6-7-19(25)23(5)12-18/h6-9,12-13H,11H2,1-5H3,(H,22,26).

What are the key properties of 2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]-N-(1-methyl-6-oxo-3-pyridinyl)prop-2-enamide?

2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]-N-(1-methyl-6-oxo-3-pyridinyl)prop-2-enamide has a molecular weight of 352.44 g/mol, XLogP of 3.01, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]-N-(1-methyl-6-oxo-3-pyridinyl)prop-2-enamide is sourced from PubChem (CID 91942558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).