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

C20H24FN7O2 — CID 43957831

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

2-fluoro-N-[2-[6-[4-(2-hydroxyethyl)piperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide (PubChem CID 43957831) has the molecular formula C20H24FN7O2 and a molecular weight of 413.46 g/mol. Its IUPAC name is 2-fluoro-N-[2-[6-[4-(2-hydroxyethyl)piperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide.

Molecular Properties

• Compound Name: 2-fluoro-N-[2-[6-[4-(2-hydroxyethyl)piperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide
• PubChem CID: 43957831
• Molecular Formula: C20H24FN7O2
• Molecular Weight: 413.46 g/mol
• Exact Mass: 413.20
• IUPAC Name: 2-fluoro-N-[2-[6-[4-(2-hydroxyethyl)piperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide
• SMILES: O=C(NCCc1nnc2ccc(N3CCN(CCO)CC3)nn12)c1ccccc1F
• InChI: InChI=1S/C20H24FN7O2/c21-16-4-2-1-3-15(16)20(30)22-8-7-18-24-23-17-5-6-19(25-28(17)18)27-11-9-26(10-12-27)13-14-29/h1-6,29H,7-14H2,(H,22,30)
• InChIKey: NIKHXICAECALTH-UHFFFAOYSA-N
• XLogP: 0.35
• TPSA: 98.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	413.46
LogP ≤ 5	0.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-fluoro-N-[2-[6-[4-(2-hydroxyethyl)piperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide (CID 43957831) is 2-fluoro-N-[2-[6-[4-(2-hydroxyethyl)piperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide.

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

The canonical SMILES for 2-fluoro-N-[2-[6-[4-(2-hydroxyethyl)piperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide is O=C(NCCc1nnc2ccc(N3CCN(CCO)CC3)nn12)c1ccccc1F.

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

The InChIKey is NIKHXICAECALTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24FN7O2/c21-16-4-2-1-3-15(16)20(30)22-8-7-18-24-23-17-5-6-19(25-28(17)18)27-11-9-26(10-12-27)13-14-29/h1-6,29H,7-14H2,(H,22,30).

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

2-fluoro-N-[2-[6-[4-(2-hydroxyethyl)piperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide has a molecular weight of 413.46 g/mol, XLogP of 0.35, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-fluoro-N-[2-[6-[4-(2-hydroxyethyl)piperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide is sourced from PubChem (CID 43957831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).