1-[3-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide

C24H25N7O2 — CID 50783103

About 1-[3-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide

1-[3-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide (PubChem CID 50783103) has the molecular formula C24H25N7O2 and a molecular weight of 443.51 g/mol. Its IUPAC name is 1-[3-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-[3-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide
• PubChem CID: 50783103
• Molecular Formula: C24H25N7O2
• Molecular Weight: 443.51 g/mol
• Exact Mass: 443.21
• IUPAC Name: 1-[3-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide
• SMILES: COc1ccc(-c2nnc3ccc(N4CCC(C(=O)NCc5cccnc5)CC4)nn23)cc1
• InChI: InChI=1S/C24H25N7O2/c1-33-20-6-4-18(5-7-20)23-28-27-21-8-9-22(29-31(21)23)30-13-10-19(11-14-30)24(32)26-16-17-3-2-12-25-15-17/h2-9,12,15,19H,10-11,13-14,16H2,1H3,(H,26,32)
• InChIKey: BDWXSGWGPWNWHP-UHFFFAOYSA-N
• XLogP: 2.73
• TPSA: 97.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.51
LogP ≤ 5	2.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide?

The IUPAC name of 1-[3-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide (CID 50783103) is 1-[3-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide.

What is the SMILES notation for 1-[3-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide?

The canonical SMILES for 1-[3-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide is COc1ccc(-c2nnc3ccc(N4CCC(C(=O)NCc5cccnc5)CC4)nn23)cc1.

What is the InChIKey of 1-[3-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide?

The InChIKey is BDWXSGWGPWNWHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N7O2/c1-33-20-6-4-18(5-7-20)23-28-27-21-8-9-22(29-31(21)23)30-13-10-19(11-14-30)24(32)26-16-17-3-2-12-25-15-17/h2-9,12,15,19H,10-11,13-14,16H2,1H3,(H,26,32).

What are the key properties of 1-[3-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide?

1-[3-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide has a molecular weight of 443.51 g/mol, XLogP of 2.73, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide is sourced from PubChem (CID 50783103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).