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

C21H21N7OS — CID 134075504

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

3-[1-(6-methylpyridazin-3-yl)pyrrolidin-3-yl]-N-(thiophen-2-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide (PubChem CID 134075504) has the molecular formula C21H21N7OS and a molecular weight of 419.51 g/mol. Its IUPAC name is 3-[1-(6-methylpyridazin-3-yl)pyrrolidin-3-yl]-N-(thiophen-2-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide.

Molecular Properties

• Compound Name: 3-[1-(6-methylpyridazin-3-yl)pyrrolidin-3-yl]-N-(thiophen-2-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
• PubChem CID: 134075504
• Molecular Formula: C21H21N7OS
• Molecular Weight: 419.51 g/mol
• Exact Mass: 419.15
• IUPAC Name: 3-[1-(6-methylpyridazin-3-yl)pyrrolidin-3-yl]-N-(thiophen-2-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
• SMILES: Cc1ccc(N2CCC(c3nnc4ccc(C(=O)NCc5cccs5)cn34)C2)nn1
• InChI: InChI=1S/C21H21N7OS/c1-14-4-6-18(24-23-14)27-9-8-15(12-27)20-26-25-19-7-5-16(13-28(19)20)21(29)22-11-17-3-2-10-30-17/h2-7,10,13,15H,8-9,11-12H2,1H3,(H,22,29)
• InChIKey: YWAGLCCENVRPCF-UHFFFAOYSA-N
• XLogP: 2.81
• TPSA: 88.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	419.51
LogP ≤ 5	2.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 3-[1-(6-methylpyridazin-3-yl)pyrrolidin-3-yl]-N-(thiophen-2-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide (CID 134075504) is 3-[1-(6-methylpyridazin-3-yl)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-(6-methylpyridazin-3-yl)pyrrolidin-3-yl]-N-(thiophen-2-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide?

The canonical SMILES for 3-[1-(6-methylpyridazin-3-yl)pyrrolidin-3-yl]-N-(thiophen-2-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide is Cc1ccc(N2CCC(c3nnc4ccc(C(=O)NCc5cccs5)cn34)C2)nn1.

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

The InChIKey is YWAGLCCENVRPCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N7OS/c1-14-4-6-18(24-23-14)27-9-8-15(12-27)20-26-25-19-7-5-16(13-28(19)20)21(29)22-11-17-3-2-10-30-17/h2-7,10,13,15H,8-9,11-12H2,1H3,(H,22,29).

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

3-[1-(6-methylpyridazin-3-yl)pyrrolidin-3-yl]-N-(thiophen-2-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide has a molecular weight of 419.51 g/mol, XLogP of 2.81, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-(6-methylpyridazin-3-yl)pyrrolidin-3-yl]-N-(thiophen-2-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide is sourced from PubChem (CID 134075504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).