3-[(3S)-1-acetylpyrrolidin-3-yl]-N-(2-pyridin-3-ylethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide

C20H22N6O2 — CID 97448306

About 3-[(3S)-1-acetylpyrrolidin-3-yl]-N-(2-pyridin-3-ylethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide

3-[(3S)-1-acetylpyrrolidin-3-yl]-N-(2-pyridin-3-ylethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide (PubChem CID 97448306) has the molecular formula C20H22N6O2 and a molecular weight of 378.44 g/mol. Its IUPAC name is 3-[(3S)-1-acetylpyrrolidin-3-yl]-N-(2-pyridin-3-ylethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide.

Molecular Properties

• Compound Name: 3-[(3S)-1-acetylpyrrolidin-3-yl]-N-(2-pyridin-3-ylethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
• PubChem CID: 97448306
• Molecular Formula: C20H22N6O2
• Molecular Weight: 378.44 g/mol
• Exact Mass: 378.18
• IUPAC Name: 3-[(3S)-1-acetylpyrrolidin-3-yl]-N-(2-pyridin-3-ylethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
• SMILES: CC(=O)N1CC[C@H](c2nnc3ccc(C(=O)NCCc4cccnc4)cn23)C1
• InChI: InChI=1S/C20H22N6O2/c1-14(27)25-10-7-16(12-25)19-24-23-18-5-4-17(13-26(18)19)20(28)22-9-6-15-3-2-8-21-11-15/h2-5,8,11,13,16H,6-7,9-10,12H2,1H3,(H,22,28)/t16-/m0/s1
• InChIKey: MJKQDELMVPKTNI-INIZCTEOSA-N
• XLogP: 1.43
• TPSA: 92.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	378.44
LogP ≤ 5	1.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-1-acetylpyrrolidin-3-yl]-N-(2-pyridin-3-ylethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide?

The IUPAC name of 3-[(3S)-1-acetylpyrrolidin-3-yl]-N-(2-pyridin-3-ylethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide (CID 97448306) is 3-[(3S)-1-acetylpyrrolidin-3-yl]-N-(2-pyridin-3-ylethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide.

What is the SMILES notation for 3-[(3S)-1-acetylpyrrolidin-3-yl]-N-(2-pyridin-3-ylethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide?

The canonical SMILES for 3-[(3S)-1-acetylpyrrolidin-3-yl]-N-(2-pyridin-3-ylethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide is CC(=O)N1CC[C@H](c2nnc3ccc(C(=O)NCCc4cccnc4)cn23)C1.

What is the InChIKey of 3-[(3S)-1-acetylpyrrolidin-3-yl]-N-(2-pyridin-3-ylethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide?

The InChIKey is MJKQDELMVPKTNI-INIZCTEOSA-N. The full InChI is InChI=1S/C20H22N6O2/c1-14(27)25-10-7-16(12-25)19-24-23-18-5-4-17(13-26(18)19)20(28)22-9-6-15-3-2-8-21-11-15/h2-5,8,11,13,16H,6-7,9-10,12H2,1H3,(H,22,28)/t16-/m0/s1.

What are the key properties of 3-[(3S)-1-acetylpyrrolidin-3-yl]-N-(2-pyridin-3-ylethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide?

3-[(3S)-1-acetylpyrrolidin-3-yl]-N-(2-pyridin-3-ylethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide has a molecular weight of 378.44 g/mol, XLogP of 1.43, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3S)-1-acetylpyrrolidin-3-yl]-N-(2-pyridin-3-ylethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide is sourced from PubChem (CID 97448306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).