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

C19H18FN7O2S — CID 43957903

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

4-fluoro-N-[2-[6-(pyridin-4-ylmethylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzenesulfonamide (PubChem CID 43957903) has the molecular formula C19H18FN7O2S and a molecular weight of 427.47 g/mol. Its IUPAC name is 4-fluoro-N-[2-[6-(pyridin-4-ylmethylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzenesulfonamide.

Molecular Properties

• Compound Name: 4-fluoro-N-[2-[6-(pyridin-4-ylmethylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzenesulfonamide
• PubChem CID: 43957903
• Molecular Formula: C19H18FN7O2S
• Molecular Weight: 427.47 g/mol
• Exact Mass: 427.12
• IUPAC Name: 4-fluoro-N-[2-[6-(pyridin-4-ylmethylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzenesulfonamide
• SMILES: O=S(=O)(NCCc1nnc2ccc(NCc3ccncc3)nn12)c1ccc(F)cc1
• InChI: InChI=1S/C19H18FN7O2S/c20-15-1-3-16(4-2-15)30(28,29)23-12-9-19-25-24-18-6-5-17(26-27(18)19)22-13-14-7-10-21-11-8-14/h1-8,10-11,23H,9,12-13H2,(H,22,26)
• InChIKey: KTKORUHKOVYHQX-UHFFFAOYSA-N
• XLogP: 1.79
• TPSA: 114.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	427.47
LogP ≤ 5	1.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 4-fluoro-N-[2-[6-(pyridin-4-ylmethylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzenesulfonamide (CID 43957903) is 4-fluoro-N-[2-[6-(pyridin-4-ylmethylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzenesulfonamide.

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

The canonical SMILES for 4-fluoro-N-[2-[6-(pyridin-4-ylmethylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzenesulfonamide is O=S(=O)(NCCc1nnc2ccc(NCc3ccncc3)nn12)c1ccc(F)cc1.

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

The InChIKey is KTKORUHKOVYHQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FN7O2S/c20-15-1-3-16(4-2-15)30(28,29)23-12-9-19-25-24-18-6-5-17(26-27(18)19)22-13-14-7-10-21-11-8-14/h1-8,10-11,23H,9,12-13H2,(H,22,26).

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

4-fluoro-N-[2-[6-(pyridin-4-ylmethylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzenesulfonamide has a molecular weight of 427.47 g/mol, XLogP of 1.79, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-fluoro-N-[2-[6-(pyridin-4-ylmethylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzenesulfonamide is sourced from PubChem (CID 43957903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).