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

C20H18FN7O — CID 43957577

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

3-fluoro-N-[2-[6-(pyridin-2-ylmethylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide (PubChem CID 43957577) has the molecular formula C20H18FN7O and a molecular weight of 391.41 g/mol. Its IUPAC name is 3-fluoro-N-[2-[6-(pyridin-2-ylmethylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide.

Molecular Properties

• Compound Name: 3-fluoro-N-[2-[6-(pyridin-2-ylmethylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide
• PubChem CID: 43957577
• Molecular Formula: C20H18FN7O
• Molecular Weight: 391.41 g/mol
• Exact Mass: 391.16
• IUPAC Name: 3-fluoro-N-[2-[6-(pyridin-2-ylmethylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide
• SMILES: O=C(NCCc1nnc2ccc(NCc3ccccn3)nn12)c1cccc(F)c1
• InChI: InChI=1S/C20H18FN7O/c21-15-5-3-4-14(12-15)20(29)23-11-9-19-26-25-18-8-7-17(27-28(18)19)24-13-16-6-1-2-10-22-16/h1-8,10,12H,9,11,13H2,(H,23,29)(H,24,27)
• InChIKey: LXWCHILLLPTDKF-UHFFFAOYSA-N
• XLogP: 2.24
• TPSA: 97.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	391.41
LogP ≤ 5	2.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 3-fluoro-N-[2-[6-(pyridin-2-ylmethylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide (CID 43957577) is 3-fluoro-N-[2-[6-(pyridin-2-ylmethylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide.

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

The canonical SMILES for 3-fluoro-N-[2-[6-(pyridin-2-ylmethylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide is O=C(NCCc1nnc2ccc(NCc3ccccn3)nn12)c1cccc(F)c1.

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

The InChIKey is LXWCHILLLPTDKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN7O/c21-15-5-3-4-14(12-15)20(29)23-11-9-19-26-25-18-8-7-17(27-28(18)19)24-13-16-6-1-2-10-22-16/h1-8,10,12H,9,11,13H2,(H,23,29)(H,24,27).

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

3-fluoro-N-[2-[6-(pyridin-2-ylmethylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide has a molecular weight of 391.41 g/mol, XLogP of 2.24, 7 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-(pyridin-2-ylmethylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide is sourced from PubChem (CID 43957577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).