3-fluoro-N-[2-[6-[(4-methoxyphenyl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide

C22H21FN6O2 — CID 43957622

About 3-fluoro-N-[2-[6-[(4-methoxyphenyl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide

3-fluoro-N-[2-[6-[(4-methoxyphenyl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide (PubChem CID 43957622) has the molecular formula C22H21FN6O2 and a molecular weight of 420.45 g/mol. Its IUPAC name is 3-fluoro-N-[2-[6-[(4-methoxyphenyl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide.

Molecular Properties

• Compound Name: 3-fluoro-N-[2-[6-[(4-methoxyphenyl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide
• PubChem CID: 43957622
• Molecular Formula: C22H21FN6O2
• Molecular Weight: 420.45 g/mol
• Exact Mass: 420.17
• IUPAC Name: 3-fluoro-N-[2-[6-[(4-methoxyphenyl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide
• SMILES: COc1ccc(CNc2ccc3nnc(CCNC(=O)c4cccc(F)c4)n3n2)cc1
• InChI: InChI=1S/C22H21FN6O2/c1-31-18-7-5-15(6-8-18)14-25-19-9-10-20-26-27-21(29(20)28-19)11-12-24-22(30)16-3-2-4-17(23)13-16/h2-10,13H,11-12,14H2,1H3,(H,24,30)(H,25,28)
• InChIKey: MGEUPIDZCKQMQG-UHFFFAOYSA-N
• XLogP: 2.86
• 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	2.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 3-fluoro-N-[2-[6-[(4-methoxyphenyl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide (CID 43957622) is 3-fluoro-N-[2-[6-[(4-methoxyphenyl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide.

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

The canonical SMILES for 3-fluoro-N-[2-[6-[(4-methoxyphenyl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide is COc1ccc(CNc2ccc3nnc(CCNC(=O)c4cccc(F)c4)n3n2)cc1.

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

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

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

3-fluoro-N-[2-[6-[(4-methoxyphenyl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide has a molecular weight of 420.45 g/mol, XLogP of 2.86, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-fluoro-N-[2-[6-[(4-methoxyphenyl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide is sourced from PubChem (CID 43957622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).