3-[1-(propan-2-ylcarbamoyl)pyrrolidin-3-yl]-N-(2-thiophen-2-ylethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide

C21H26N6O2S — CID 134068840

About 3-[1-(propan-2-ylcarbamoyl)pyrrolidin-3-yl]-N-(2-thiophen-2-ylethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide

3-[1-(propan-2-ylcarbamoyl)pyrrolidin-3-yl]-N-(2-thiophen-2-ylethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide (PubChem CID 134068840) has the molecular formula C21H26N6O2S and a molecular weight of 426.55 g/mol. Its IUPAC name is 3-[1-(propan-2-ylcarbamoyl)pyrrolidin-3-yl]-N-(2-thiophen-2-ylethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide.

Molecular Properties

• Compound Name: 3-[1-(propan-2-ylcarbamoyl)pyrrolidin-3-yl]-N-(2-thiophen-2-ylethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
• PubChem CID: 134068840
• Molecular Formula: C21H26N6O2S
• Molecular Weight: 426.55 g/mol
• Exact Mass: 426.18
• IUPAC Name: 3-[1-(propan-2-ylcarbamoyl)pyrrolidin-3-yl]-N-(2-thiophen-2-ylethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
• SMILES: CC(C)NC(=O)N1CCC(c2nnc3ccc(C(=O)NCCc4cccs4)cn23)C1
• InChI: InChI=1S/C21H26N6O2S/c1-14(2)23-21(29)26-10-8-15(12-26)19-25-24-18-6-5-16(13-27(18)19)20(28)22-9-7-17-4-3-11-30-17/h3-6,11,13-15H,7-10,12H2,1-2H3,(H,22,28)(H,23,29)
• InChIKey: OKEPXORAJCENQR-UHFFFAOYSA-N
• XLogP: 2.67
• TPSA: 91.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	426.55
LogP ≤ 5	2.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[1-(propan-2-ylcarbamoyl)pyrrolidin-3-yl]-N-(2-thiophen-2-ylethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide?

The IUPAC name of 3-[1-(propan-2-ylcarbamoyl)pyrrolidin-3-yl]-N-(2-thiophen-2-ylethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide (CID 134068840) is 3-[1-(propan-2-ylcarbamoyl)pyrrolidin-3-yl]-N-(2-thiophen-2-ylethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide.

What is the SMILES notation for 3-[1-(propan-2-ylcarbamoyl)pyrrolidin-3-yl]-N-(2-thiophen-2-ylethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide?

The canonical SMILES for 3-[1-(propan-2-ylcarbamoyl)pyrrolidin-3-yl]-N-(2-thiophen-2-ylethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide is CC(C)NC(=O)N1CCC(c2nnc3ccc(C(=O)NCCc4cccs4)cn23)C1.

What is the InChIKey of 3-[1-(propan-2-ylcarbamoyl)pyrrolidin-3-yl]-N-(2-thiophen-2-ylethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide?

The InChIKey is OKEPXORAJCENQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O2S/c1-14(2)23-21(29)26-10-8-15(12-26)19-25-24-18-6-5-16(13-27(18)19)20(28)22-9-7-17-4-3-11-30-17/h3-6,11,13-15H,7-10,12H2,1-2H3,(H,22,28)(H,23,29).

What are the key properties of 3-[1-(propan-2-ylcarbamoyl)pyrrolidin-3-yl]-N-(2-thiophen-2-ylethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide?

3-[1-(propan-2-ylcarbamoyl)pyrrolidin-3-yl]-N-(2-thiophen-2-ylethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide has a molecular weight of 426.55 g/mol, XLogP of 2.67, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-(propan-2-ylcarbamoyl)pyrrolidin-3-yl]-N-(2-thiophen-2-ylethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide is sourced from PubChem (CID 134068840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).