3-[6-(1,3-benzodioxol-5-ylmethylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-(pyridin-2-ylmethyl)propanamide

C22H21N7O3 — CID 20957424

About 3-[6-(1,3-benzodioxol-5-ylmethylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-(pyridin-2-ylmethyl)propanamide

3-[6-(1,3-benzodioxol-5-ylmethylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-(pyridin-2-ylmethyl)propanamide (PubChem CID 20957424) has the molecular formula C22H21N7O3 and a molecular weight of 431.46 g/mol. Its IUPAC name is 3-[6-(1,3-benzodioxol-5-ylmethylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-(pyridin-2-ylmethyl)propanamide.

Molecular Properties

• Compound Name: 3-[6-(1,3-benzodioxol-5-ylmethylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-(pyridin-2-ylmethyl)propanamide
• PubChem CID: 20957424
• Molecular Formula: C22H21N7O3
• Molecular Weight: 431.46 g/mol
• Exact Mass: 431.17
• IUPAC Name: 3-[6-(1,3-benzodioxol-5-ylmethylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-(pyridin-2-ylmethyl)propanamide
• SMILES: O=C(CCc1nnc2ccc(NCc3ccc4c(c3)OCO4)nn12)NCc1ccccn1
• InChI: InChI=1S/C22H21N7O3/c30-22(25-13-16-3-1-2-10-23-16)9-8-21-27-26-20-7-6-19(28-29(20)21)24-12-15-4-5-17-18(11-15)32-14-31-17/h1-7,10-11H,8-9,12-14H2,(H,24,28)(H,25,30)
• InChIKey: PPGGAPXOARXWRI-UHFFFAOYSA-N
• XLogP: 2.11
• TPSA: 115.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	431.46
LogP ≤ 5	2.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[6-(1,3-benzodioxol-5-ylmethylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-(pyridin-2-ylmethyl)propanamide?

The IUPAC name of 3-[6-(1,3-benzodioxol-5-ylmethylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-(pyridin-2-ylmethyl)propanamide (CID 20957424) is 3-[6-(1,3-benzodioxol-5-ylmethylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-(pyridin-2-ylmethyl)propanamide.

What is the SMILES notation for 3-[6-(1,3-benzodioxol-5-ylmethylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-(pyridin-2-ylmethyl)propanamide?

The canonical SMILES for 3-[6-(1,3-benzodioxol-5-ylmethylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-(pyridin-2-ylmethyl)propanamide is O=C(CCc1nnc2ccc(NCc3ccc4c(c3)OCO4)nn12)NCc1ccccn1.

What is the InChIKey of 3-[6-(1,3-benzodioxol-5-ylmethylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-(pyridin-2-ylmethyl)propanamide?

The InChIKey is PPGGAPXOARXWRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N7O3/c30-22(25-13-16-3-1-2-10-23-16)9-8-21-27-26-20-7-6-19(28-29(20)21)24-12-15-4-5-17-18(11-15)32-14-31-17/h1-7,10-11H,8-9,12-14H2,(H,24,28)(H,25,30).

What are the key properties of 3-[6-(1,3-benzodioxol-5-ylmethylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-(pyridin-2-ylmethyl)propanamide?

3-[6-(1,3-benzodioxol-5-ylmethylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-(pyridin-2-ylmethyl)propanamide has a molecular weight of 431.46 g/mol, XLogP of 2.11, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-(1,3-benzodioxol-5-ylmethylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-(pyridin-2-ylmethyl)propanamide is sourced from PubChem (CID 20957424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).