3-[6-[(4-fluorophenyl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-(4-methoxyphenyl)propanamide

C22H21FN6O2 — CID 20957275

About 3-[6-[(4-fluorophenyl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-(4-methoxyphenyl)propanamide

3-[6-[(4-fluorophenyl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-(4-methoxyphenyl)propanamide (PubChem CID 20957275) has the molecular formula C22H21FN6O2 and a molecular weight of 420.45 g/mol. Its IUPAC name is 3-[6-[(4-fluorophenyl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-(4-methoxyphenyl)propanamide.

Molecular Properties

• Compound Name: 3-[6-[(4-fluorophenyl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-(4-methoxyphenyl)propanamide
• PubChem CID: 20957275
• Molecular Formula: C22H21FN6O2
• Molecular Weight: 420.45 g/mol
• Exact Mass: 420.17
• IUPAC Name: 3-[6-[(4-fluorophenyl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-(4-methoxyphenyl)propanamide
• SMILES: COc1ccc(NC(=O)CCc2nnc3ccc(NCc4ccc(F)cc4)nn23)cc1
• InChI: InChI=1S/C22H21FN6O2/c1-31-18-8-6-17(7-9-18)25-22(30)13-12-21-27-26-20-11-10-19(28-29(20)21)24-14-15-2-4-16(23)5-3-15/h2-11H,12-14H2,1H3,(H,24,28)(H,25,30)
• InChIKey: DBZXHMSPCTVNEN-UHFFFAOYSA-N
• XLogP: 3.46
• TPSA: 93.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	420.45
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[6-[(4-fluorophenyl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-(4-methoxyphenyl)propanamide?

The IUPAC name of 3-[6-[(4-fluorophenyl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-(4-methoxyphenyl)propanamide (CID 20957275) is 3-[6-[(4-fluorophenyl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-(4-methoxyphenyl)propanamide.

What is the SMILES notation for 3-[6-[(4-fluorophenyl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-(4-methoxyphenyl)propanamide?

The canonical SMILES for 3-[6-[(4-fluorophenyl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-(4-methoxyphenyl)propanamide is COc1ccc(NC(=O)CCc2nnc3ccc(NCc4ccc(F)cc4)nn23)cc1.

What is the InChIKey of 3-[6-[(4-fluorophenyl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-(4-methoxyphenyl)propanamide?

The InChIKey is DBZXHMSPCTVNEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN6O2/c1-31-18-8-6-17(7-9-18)25-22(30)13-12-21-27-26-20-11-10-19(28-29(20)21)24-14-15-2-4-16(23)5-3-15/h2-11H,12-14H2,1H3,(H,24,28)(H,25,30).

What are the key properties of 3-[6-[(4-fluorophenyl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-(4-methoxyphenyl)propanamide?

3-[6-[(4-fluorophenyl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-(4-methoxyphenyl)propanamide has a molecular weight of 420.45 g/mol, XLogP of 3.46, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[(4-fluorophenyl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-(4-methoxyphenyl)propanamide is sourced from PubChem (CID 20957275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).