N-(cyanomethyl)-4-[2-(cyclopropanecarbonylamino)-[1,2,4]triazolo[1,5-a]pyridin-5-yl]-N-(2-phenylethyl)benzamide

C27H24N6O2 — CID 58374694

About N-(cyanomethyl)-4-[2-(cyclopropanecarbonylamino)-[1,2,4]triazolo[1,5-a]pyridin-5-yl]-N-(2-phenylethyl)benzamide

N-(cyanomethyl)-4-[2-(cyclopropanecarbonylamino)-[1,2,4]triazolo[1,5-a]pyridin-5-yl]-N-(2-phenylethyl)benzamide (PubChem CID 58374694) has the molecular formula C27H24N6O2 and a molecular weight of 464.53 g/mol. Its IUPAC name is N-(cyanomethyl)-4-[2-(cyclopropanecarbonylamino)-[1,2,4]triazolo[1,5-a]pyridin-5-yl]-N-(2-phenylethyl)benzamide.

Molecular Properties

• Compound Name: N-(cyanomethyl)-4-[2-(cyclopropanecarbonylamino)-[1,2,4]triazolo[1,5-a]pyridin-5-yl]-N-(2-phenylethyl)benzamide
• PubChem CID: 58374694
• Molecular Formula: C27H24N6O2
• Molecular Weight: 464.53 g/mol
• Exact Mass: 464.20
• IUPAC Name: N-(cyanomethyl)-4-[2-(cyclopropanecarbonylamino)-[1,2,4]triazolo[1,5-a]pyridin-5-yl]-N-(2-phenylethyl)benzamide
• SMILES: N#CCN(CCc1ccccc1)C(=O)c1ccc(-c2cccc3nc(NC(=O)C4CC4)nn23)cc1
• InChI: InChI=1S/C27H24N6O2/c28-16-18-32(17-15-19-5-2-1-3-6-19)26(35)22-13-9-20(10-14-22)23-7-4-8-24-29-27(31-33(23)24)30-25(34)21-11-12-21/h1-10,13-14,21H,11-12,15,17-18H2,(H,30,31,34)
• InChIKey: FIBNERIBBUXBRS-UHFFFAOYSA-N
• XLogP: 3.95
• TPSA: 103.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	464.53
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyanamide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(cyanomethyl)-4-[2-(cyclopropanecarbonylamino)-[1,2,4]triazolo[1,5-a]pyridin-5-yl]-N-(2-phenylethyl)benzamide?

The IUPAC name of N-(cyanomethyl)-4-[2-(cyclopropanecarbonylamino)-[1,2,4]triazolo[1,5-a]pyridin-5-yl]-N-(2-phenylethyl)benzamide (CID 58374694) is N-(cyanomethyl)-4-[2-(cyclopropanecarbonylamino)-[1,2,4]triazolo[1,5-a]pyridin-5-yl]-N-(2-phenylethyl)benzamide.

What is the SMILES notation for N-(cyanomethyl)-4-[2-(cyclopropanecarbonylamino)-[1,2,4]triazolo[1,5-a]pyridin-5-yl]-N-(2-phenylethyl)benzamide?

The canonical SMILES for N-(cyanomethyl)-4-[2-(cyclopropanecarbonylamino)-[1,2,4]triazolo[1,5-a]pyridin-5-yl]-N-(2-phenylethyl)benzamide is N#CCN(CCc1ccccc1)C(=O)c1ccc(-c2cccc3nc(NC(=O)C4CC4)nn23)cc1.

What is the InChIKey of N-(cyanomethyl)-4-[2-(cyclopropanecarbonylamino)-[1,2,4]triazolo[1,5-a]pyridin-5-yl]-N-(2-phenylethyl)benzamide?

The InChIKey is FIBNERIBBUXBRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N6O2/c28-16-18-32(17-15-19-5-2-1-3-6-19)26(35)22-13-9-20(10-14-22)23-7-4-8-24-29-27(31-33(23)24)30-25(34)21-11-12-21/h1-10,13-14,21H,11-12,15,17-18H2,(H,30,31,34).

What are the key properties of N-(cyanomethyl)-4-[2-(cyclopropanecarbonylamino)-[1,2,4]triazolo[1,5-a]pyridin-5-yl]-N-(2-phenylethyl)benzamide?

N-(cyanomethyl)-4-[2-(cyclopropanecarbonylamino)-[1,2,4]triazolo[1,5-a]pyridin-5-yl]-N-(2-phenylethyl)benzamide has a molecular weight of 464.53 g/mol, XLogP of 3.95, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(cyanomethyl)-4-[2-(cyclopropanecarbonylamino)-[1,2,4]triazolo[1,5-a]pyridin-5-yl]-N-(2-phenylethyl)benzamide is sourced from PubChem (CID 58374694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).