2-fluoro-N-methyl-4-[3-(quinolin-6-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]benzamide

C23H17FN6O — CID 24779725

About 2-fluoro-N-methyl-4-[3-(quinolin-6-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]benzamide

2-fluoro-N-methyl-4-[3-(quinolin-6-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]benzamide (PubChem CID 24779725) has the molecular formula C23H17FN6O and a molecular weight of 412.43 g/mol. Its IUPAC name is 2-fluoro-N-methyl-4-[3-(quinolin-6-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]benzamide.

Molecular Properties

• Compound Name: 2-fluoro-N-methyl-4-[3-(quinolin-6-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]benzamide
• PubChem CID: 24779725
• Molecular Formula: C23H17FN6O
• Molecular Weight: 412.43 g/mol
• Exact Mass: 412.14
• IUPAC Name: 2-fluoro-N-methyl-4-[3-(quinolin-6-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]benzamide
• SMILES: CNC(=O)c1ccc(-c2ccc3nnc(Cc4ccc5ncccc5c4)n3n2)cc1F
• InChI: InChI=1S/C23H17FN6O/c1-25-23(31)17-6-5-16(13-18(17)24)20-8-9-21-27-28-22(30(21)29-20)12-14-4-7-19-15(11-14)3-2-10-26-19/h2-11,13H,12H2,1H3,(H,25,31)
• InChIKey: BDBHCZONRABVBI-UHFFFAOYSA-N
• XLogP: 3.43
• TPSA: 85.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	412.43
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-fluoro-N-methyl-4-[3-(quinolin-6-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]benzamide (CID 24779725) is 2-fluoro-N-methyl-4-[3-(quinolin-6-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]benzamide.

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

The canonical SMILES for 2-fluoro-N-methyl-4-[3-(quinolin-6-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]benzamide is CNC(=O)c1ccc(-c2ccc3nnc(Cc4ccc5ncccc5c4)n3n2)cc1F.

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

The InChIKey is BDBHCZONRABVBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17FN6O/c1-25-23(31)17-6-5-16(13-18(17)24)20-8-9-21-27-28-22(30(21)29-20)12-14-4-7-19-15(11-14)3-2-10-26-19/h2-11,13H,12H2,1H3,(H,25,31).

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

2-fluoro-N-methyl-4-[3-(quinolin-6-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]benzamide has a molecular weight of 412.43 g/mol, XLogP of 3.43, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-fluoro-N-methyl-4-[3-(quinolin-6-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]benzamide is sourced from PubChem (CID 24779725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).