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

C20H24N6O2S — CID 131661552

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

3-[1-(propan-2-ylcarbamoyl)pyrrolidin-3-yl]-N-(thiophen-2-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide (PubChem CID 131661552) has the molecular formula C20H24N6O2S and a molecular weight of 412.52 g/mol. Its IUPAC name is 3-[1-(propan-2-ylcarbamoyl)pyrrolidin-3-yl]-N-(thiophen-2-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide.

Molecular Properties

• Compound Name: 3-[1-(propan-2-ylcarbamoyl)pyrrolidin-3-yl]-N-(thiophen-2-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
• PubChem CID: 131661552
• Molecular Formula: C20H24N6O2S
• Molecular Weight: 412.52 g/mol
• Exact Mass: 412.17
• IUPAC Name: 3-[1-(propan-2-ylcarbamoyl)pyrrolidin-3-yl]-N-(thiophen-2-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
• SMILES: CC(C)NC(=O)N1CCC(c2nnc3ccc(C(=O)NCc4cccs4)cn23)C1
• InChI: InChI=1S/C20H24N6O2S/c1-13(2)22-20(28)25-8-7-14(11-25)18-24-23-17-6-5-15(12-26(17)18)19(27)21-10-16-4-3-9-29-16/h3-6,9,12-14H,7-8,10-11H2,1-2H3,(H,21,27)(H,22,28)
• InChIKey: WFOKWQVTMVHVIK-UHFFFAOYSA-N
• XLogP: 2.63
• TPSA: 91.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	412.52
LogP ≤ 5	2.63
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-(thiophen-2-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide?

The IUPAC name of 3-[1-(propan-2-ylcarbamoyl)pyrrolidin-3-yl]-N-(thiophen-2-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide (CID 131661552) is 3-[1-(propan-2-ylcarbamoyl)pyrrolidin-3-yl]-N-(thiophen-2-ylmethyl)-[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-(thiophen-2-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide?

The canonical SMILES for 3-[1-(propan-2-ylcarbamoyl)pyrrolidin-3-yl]-N-(thiophen-2-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide is CC(C)NC(=O)N1CCC(c2nnc3ccc(C(=O)NCc4cccs4)cn23)C1.

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

The InChIKey is WFOKWQVTMVHVIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N6O2S/c1-13(2)22-20(28)25-8-7-14(11-25)18-24-23-17-6-5-15(12-26(17)18)19(27)21-10-16-4-3-9-29-16/h3-6,9,12-14H,7-8,10-11H2,1-2H3,(H,21,27)(H,22,28).

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

3-[1-(propan-2-ylcarbamoyl)pyrrolidin-3-yl]-N-(thiophen-2-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide has a molecular weight of 412.52 g/mol, XLogP of 2.63, 5 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-(thiophen-2-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide is sourced from PubChem (CID 131661552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).