3-[(3R)-1-benzylpyrrolidin-3-yl]-N-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide

C25H25N5O2 — CID 97448167

About 3-[(3R)-1-benzylpyrrolidin-3-yl]-N-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide

3-[(3R)-1-benzylpyrrolidin-3-yl]-N-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide (PubChem CID 97448167) has the molecular formula C25H25N5O2 and a molecular weight of 427.51 g/mol. Its IUPAC name is 3-[(3R)-1-benzylpyrrolidin-3-yl]-N-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide.

Molecular Properties

• Compound Name: 3-[(3R)-1-benzylpyrrolidin-3-yl]-N-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
• PubChem CID: 97448167
• Molecular Formula: C25H25N5O2
• Molecular Weight: 427.51 g/mol
• Exact Mass: 427.20
• IUPAC Name: 3-[(3R)-1-benzylpyrrolidin-3-yl]-N-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
• SMILES: COc1ccc(NC(=O)c2ccc3nnc([C@@H]4CCN(Cc5ccccc5)C4)n3c2)cc1
• InChI: InChI=1S/C25H25N5O2/c1-32-22-10-8-21(9-11-22)26-25(31)20-7-12-23-27-28-24(30(23)17-20)19-13-14-29(16-19)15-18-5-3-2-4-6-18/h2-12,17,19H,13-16H2,1H3,(H,26,31)/t19-/m1/s1
• InChIKey: CGTUVWJURZYXNK-LJQANCHMSA-N
• XLogP: 3.98
• TPSA: 71.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	427.51
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[(3R)-1-benzylpyrrolidin-3-yl]-N-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide?

The IUPAC name of 3-[(3R)-1-benzylpyrrolidin-3-yl]-N-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide (CID 97448167) is 3-[(3R)-1-benzylpyrrolidin-3-yl]-N-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide.

What is the SMILES notation for 3-[(3R)-1-benzylpyrrolidin-3-yl]-N-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide?

The canonical SMILES for 3-[(3R)-1-benzylpyrrolidin-3-yl]-N-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide is COc1ccc(NC(=O)c2ccc3nnc([C@@H]4CCN(Cc5ccccc5)C4)n3c2)cc1.

What is the InChIKey of 3-[(3R)-1-benzylpyrrolidin-3-yl]-N-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide?

The InChIKey is CGTUVWJURZYXNK-LJQANCHMSA-N. The full InChI is InChI=1S/C25H25N5O2/c1-32-22-10-8-21(9-11-22)26-25(31)20-7-12-23-27-28-24(30(23)17-20)19-13-14-29(16-19)15-18-5-3-2-4-6-18/h2-12,17,19H,13-16H2,1H3,(H,26,31)/t19-/m1/s1.

What are the key properties of 3-[(3R)-1-benzylpyrrolidin-3-yl]-N-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide?

3-[(3R)-1-benzylpyrrolidin-3-yl]-N-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide has a molecular weight of 427.51 g/mol, XLogP of 3.98, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3R)-1-benzylpyrrolidin-3-yl]-N-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide is sourced from PubChem (CID 97448167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).