pyridin-2-ylmethyl 1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxylate

C18H17F3N6O2 — CID 46562350

About pyridin-2-ylmethyl 1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxylate

pyridin-2-ylmethyl 1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxylate (PubChem CID 46562350) has the molecular formula C18H17F3N6O2 and a molecular weight of 406.37 g/mol. Its IUPAC name is pyridin-2-ylmethyl 1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxylate.

Molecular Properties

• Compound Name: pyridin-2-ylmethyl 1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxylate
• PubChem CID: 46562350
• Molecular Formula: C18H17F3N6O2
• Molecular Weight: 406.37 g/mol
• Exact Mass: 406.14
• IUPAC Name: pyridin-2-ylmethyl 1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxylate
• SMILES: O=C(OCc1ccccn1)C1CCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1
• InChI: InChI=1S/C18H17F3N6O2/c19-18(20,21)17-24-23-14-4-5-15(25-27(14)17)26-9-6-12(7-10-26)16(28)29-11-13-3-1-2-8-22-13/h1-5,8,12H,6-7,9-11H2
• InChIKey: UGOFHAQPEKNRSY-UHFFFAOYSA-N
• XLogP: 2.50
• TPSA: 85.51 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	406.37
LogP ≤ 5	2.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of pyridin-2-ylmethyl 1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxylate?

The IUPAC name of pyridin-2-ylmethyl 1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxylate (CID 46562350) is pyridin-2-ylmethyl 1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxylate.

What is the SMILES notation for pyridin-2-ylmethyl 1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxylate?

The canonical SMILES for pyridin-2-ylmethyl 1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxylate is O=C(OCc1ccccn1)C1CCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1.

What is the InChIKey of pyridin-2-ylmethyl 1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxylate?

The InChIKey is UGOFHAQPEKNRSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N6O2/c19-18(20,21)17-24-23-14-4-5-15(25-27(14)17)26-9-6-12(7-10-26)16(28)29-11-13-3-1-2-8-22-13/h1-5,8,12H,6-7,9-11H2.

What are the key properties of pyridin-2-ylmethyl 1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxylate?

pyridin-2-ylmethyl 1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxylate has a molecular weight of 406.37 g/mol, XLogP of 2.50, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for pyridin-2-ylmethyl 1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxylate is sourced from PubChem (CID 46562350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).