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

C22H21FN6O — CID 43957646

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

3-fluoro-N-[2-[6-[(4-methylphenyl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide (PubChem CID 43957646) has the molecular formula C22H21FN6O and a molecular weight of 404.45 g/mol. Its IUPAC name is 3-fluoro-N-[2-[6-[(4-methylphenyl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide.

Molecular Properties

• Compound Name: 3-fluoro-N-[2-[6-[(4-methylphenyl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide
• PubChem CID: 43957646
• Molecular Formula: C22H21FN6O
• Molecular Weight: 404.45 g/mol
• Exact Mass: 404.18
• IUPAC Name: 3-fluoro-N-[2-[6-[(4-methylphenyl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide
• SMILES: Cc1ccc(CNc2ccc3nnc(CCNC(=O)c4cccc(F)c4)n3n2)cc1
• InChI: InChI=1S/C22H21FN6O/c1-15-5-7-16(8-6-15)14-25-19-9-10-20-26-27-21(29(20)28-19)11-12-24-22(30)17-3-2-4-18(23)13-17/h2-10,13H,11-12,14H2,1H3,(H,24,30)(H,25,28)
• InChIKey: FXNLDZSSHNWRSG-UHFFFAOYSA-N
• XLogP: 3.16
• TPSA: 84.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	404.45
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 3-fluoro-N-[2-[6-[(4-methylphenyl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide (CID 43957646) is 3-fluoro-N-[2-[6-[(4-methylphenyl)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-methylphenyl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide?

The canonical SMILES for 3-fluoro-N-[2-[6-[(4-methylphenyl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide is Cc1ccc(CNc2ccc3nnc(CCNC(=O)c4cccc(F)c4)n3n2)cc1.

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

The InChIKey is FXNLDZSSHNWRSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN6O/c1-15-5-7-16(8-6-15)14-25-19-9-10-20-26-27-21(29(20)28-19)11-12-24-22(30)17-3-2-4-18(23)13-17/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-methylphenyl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide?

3-fluoro-N-[2-[6-[(4-methylphenyl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide has a molecular weight of 404.45 g/mol, XLogP of 3.16, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-fluoro-N-[2-[6-[(4-methylphenyl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide is sourced from PubChem (CID 43957646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).