3-[2-(2-cyanoanilino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-N-(3,3-dimethylbutan-2-yl)benzamide

C26H26N6O — CID 77242205

About 3-[2-(2-cyanoanilino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-N-(3,3-dimethylbutan-2-yl)benzamide

3-[2-(2-cyanoanilino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-N-(3,3-dimethylbutan-2-yl)benzamide (PubChem CID 77242205) has the molecular formula C26H26N6O and a molecular weight of 438.54 g/mol. Its IUPAC name is 3-[2-(2-cyanoanilino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-N-(3,3-dimethylbutan-2-yl)benzamide.

Molecular Properties

• Compound Name: 3-[2-(2-cyanoanilino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-N-(3,3-dimethylbutan-2-yl)benzamide
• PubChem CID: 77242205
• Molecular Formula: C26H26N6O
• Molecular Weight: 438.54 g/mol
• Exact Mass: 438.22
• IUPAC Name: 3-[2-(2-cyanoanilino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-N-(3,3-dimethylbutan-2-yl)benzamide
• SMILES: CC(NC(=O)c1cccc(-c2ccc3nc(Nc4ccccc4C#N)nn3c2)c1)C(C)(C)C
• InChI: InChI=1S/C26H26N6O/c1-17(26(2,3)4)28-24(33)19-10-7-9-18(14-19)21-12-13-23-30-25(31-32(23)16-21)29-22-11-6-5-8-20(22)15-27/h5-14,16-17H,1-4H3,(H,28,33)(H,29,31)
• InChIKey: VAKRNZWHGHHXHG-UHFFFAOYSA-N
• XLogP: 5.18
• TPSA: 95.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	438.54
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-cyanoanilino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-N-(3,3-dimethylbutan-2-yl)benzamide?

The IUPAC name of 3-[2-(2-cyanoanilino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-N-(3,3-dimethylbutan-2-yl)benzamide (CID 77242205) is 3-[2-(2-cyanoanilino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-N-(3,3-dimethylbutan-2-yl)benzamide.

What is the SMILES notation for 3-[2-(2-cyanoanilino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-N-(3,3-dimethylbutan-2-yl)benzamide?

The canonical SMILES for 3-[2-(2-cyanoanilino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-N-(3,3-dimethylbutan-2-yl)benzamide is CC(NC(=O)c1cccc(-c2ccc3nc(Nc4ccccc4C#N)nn3c2)c1)C(C)(C)C.

What is the InChIKey of 3-[2-(2-cyanoanilino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-N-(3,3-dimethylbutan-2-yl)benzamide?

The InChIKey is VAKRNZWHGHHXHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N6O/c1-17(26(2,3)4)28-24(33)19-10-7-9-18(14-19)21-12-13-23-30-25(31-32(23)16-21)29-22-11-6-5-8-20(22)15-27/h5-14,16-17H,1-4H3,(H,28,33)(H,29,31).

What are the key properties of 3-[2-(2-cyanoanilino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-N-(3,3-dimethylbutan-2-yl)benzamide?

3-[2-(2-cyanoanilino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-N-(3,3-dimethylbutan-2-yl)benzamide has a molecular weight of 438.54 g/mol, XLogP of 5.18, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(2-cyanoanilino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-N-(3,3-dimethylbutan-2-yl)benzamide is sourced from PubChem (CID 77242205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).