ethyl 1-[3-[2-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxylate

C23H24FN7O3 — CID 50829447

About ethyl 1-[3-[2-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxylate

ethyl 1-[3-[2-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxylate (PubChem CID 50829447) has the molecular formula C23H24FN7O3 and a molecular weight of 465.49 g/mol. Its IUPAC name is ethyl 1-[3-[2-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[3-[2-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxylate
• PubChem CID: 50829447
• Molecular Formula: C23H24FN7O3
• Molecular Weight: 465.49 g/mol
• Exact Mass: 465.19
• IUPAC Name: ethyl 1-[3-[2-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxylate
• SMILES: CCOC(=O)C1CCN(c2ccc3nnc(CCc4nc(-c5ccc(F)cc5)no4)n3n2)CC1
• InChI: InChI=1S/C23H24FN7O3/c1-2-33-23(32)16-11-13-30(14-12-16)20-8-7-18-26-27-19(31(18)28-20)9-10-21-25-22(29-34-21)15-3-5-17(24)6-4-15/h3-8,16H,2,9-14H2,1H3
• InChIKey: GJACANFTPYWOHB-UHFFFAOYSA-N
• XLogP: 2.88
• TPSA: 111.54 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	465.49
LogP ≤ 5	2.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-[2-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxylate?

The IUPAC name of ethyl 1-[3-[2-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxylate (CID 50829447) is ethyl 1-[3-[2-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxylate.

What is the SMILES notation for ethyl 1-[3-[2-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxylate?

The canonical SMILES for ethyl 1-[3-[2-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxylate is CCOC(=O)C1CCN(c2ccc3nnc(CCc4nc(-c5ccc(F)cc5)no4)n3n2)CC1.

What is the InChIKey of ethyl 1-[3-[2-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxylate?

The InChIKey is GJACANFTPYWOHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN7O3/c1-2-33-23(32)16-11-13-30(14-12-16)20-8-7-18-26-27-19(31(18)28-20)9-10-21-25-22(29-34-21)15-3-5-17(24)6-4-15/h3-8,16H,2,9-14H2,1H3.

What are the key properties of ethyl 1-[3-[2-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxylate?

ethyl 1-[3-[2-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxylate has a molecular weight of 465.49 g/mol, XLogP of 2.88, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[3-[2-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxylate is sourced from PubChem (CID 50829447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).