2,5-dimethyl-N-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)phenyl]-1-pyridin-2-ylpyrrole-3-carboxamide

C26H22N6O — CID 55990533

About 2,5-dimethyl-N-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)phenyl]-1-pyridin-2-ylpyrrole-3-carboxamide

2,5-dimethyl-N-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)phenyl]-1-pyridin-2-ylpyrrole-3-carboxamide (PubChem CID 55990533) has the molecular formula C26H22N6O and a molecular weight of 434.50 g/mol. Its IUPAC name is 2,5-dimethyl-N-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)phenyl]-1-pyridin-2-ylpyrrole-3-carboxamide.

Molecular Properties

• Compound Name: 2,5-dimethyl-N-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)phenyl]-1-pyridin-2-ylpyrrole-3-carboxamide
• PubChem CID: 55990533
• Molecular Formula: C26H22N6O
• Molecular Weight: 434.50 g/mol
• Exact Mass: 434.19
• IUPAC Name: 2,5-dimethyl-N-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)phenyl]-1-pyridin-2-ylpyrrole-3-carboxamide
• SMILES: Cc1cc(C(=O)Nc2ccccc2-c2nc(-c3ccccc3)n[nH]2)c(C)n1-c1ccccn1
• InChI: InChI=1S/C26H22N6O/c1-17-16-21(18(2)32(17)23-14-8-9-15-27-23)26(33)28-22-13-7-6-12-20(22)25-29-24(30-31-25)19-10-4-3-5-11-19/h3-16H,1-2H3,(H,28,33)(H,29,30,31)
• InChIKey: MDSMPZAIZQMQNZ-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 88.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	434.50
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-N-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)phenyl]-1-pyridin-2-ylpyrrole-3-carboxamide?

The IUPAC name of 2,5-dimethyl-N-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)phenyl]-1-pyridin-2-ylpyrrole-3-carboxamide (CID 55990533) is 2,5-dimethyl-N-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)phenyl]-1-pyridin-2-ylpyrrole-3-carboxamide.

What is the SMILES notation for 2,5-dimethyl-N-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)phenyl]-1-pyridin-2-ylpyrrole-3-carboxamide?

The canonical SMILES for 2,5-dimethyl-N-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)phenyl]-1-pyridin-2-ylpyrrole-3-carboxamide is Cc1cc(C(=O)Nc2ccccc2-c2nc(-c3ccccc3)n[nH]2)c(C)n1-c1ccccn1.

What is the InChIKey of 2,5-dimethyl-N-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)phenyl]-1-pyridin-2-ylpyrrole-3-carboxamide?

The InChIKey is MDSMPZAIZQMQNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N6O/c1-17-16-21(18(2)32(17)23-14-8-9-15-27-23)26(33)28-22-13-7-6-12-20(22)25-29-24(30-31-25)19-10-4-3-5-11-19/h3-16H,1-2H3,(H,28,33)(H,29,30,31).

What are the key properties of 2,5-dimethyl-N-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)phenyl]-1-pyridin-2-ylpyrrole-3-carboxamide?

2,5-dimethyl-N-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)phenyl]-1-pyridin-2-ylpyrrole-3-carboxamide has a molecular weight of 434.50 g/mol, XLogP of 5.19, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2,5-dimethyl-N-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)phenyl]-1-pyridin-2-ylpyrrole-3-carboxamide is sourced from PubChem (CID 55990533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).