(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxylate

C20H17F3N8O3 — CID 55497460

IUPAC(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxylate
SMILESO=C(OCc1nc(-c2cccnc2)no1)C1CCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1
InChIInChI=1S/C20H17F3N8O3/c21-20(22,23)19-27-26-14-3-4-15(28-31(14)19)30-8-5-12(6-9-30)18(32)33-11-16-25-17(29-34-16)13-2-1-7-24-10-13/h1-4,7,10,12H,5-6,8-9,11H2
InChIKeyJZTUABIFCHFCKU-UHFFFAOYSA-N
MW474.40 g/mol
LogP2.55
Rot. Bonds5

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

(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxylate (PubChem CID 55497460) has the molecular formula C20H17F3N8O3 and a molecular weight of 474.40 g/mol. Its IUPAC name is (3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxylate.

Molecular Properties

Compound Name(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxylate
PubChem CID55497460
Molecular FormulaC20H17F3N8O3
Molecular Weight474.40 g/mol
Exact Mass474.14
IUPAC Name(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxylate
SMILESO=C(OCc1nc(-c2cccnc2)no1)C1CCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1
InChIInChI=1S/C20H17F3N8O3/c21-20(22,23)19-27-26-14-3-4-15(28-31(14)19)30-8-5-12(6-9-30)18(32)33-11-16-25-17(29-34-16)13-2-1-7-24-10-13/h1-4,7,10,12H,5-6,8-9,11H2
InChIKeyJZTUABIFCHFCKU-UHFFFAOYSA-N
XLogP2.55
TPSA124.43 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.40
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze (3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxylate with MolForge

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Related Compounds

pyridin-2-ylmethyl 1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxylate
CID 46562350
(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate
CID 55641277
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
2-(2-fluorophenoxy)ethyl 1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxylate
CID 46676956
6-(4-pyridin-3-ylpiperidin-1-yl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 59149830
[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate
CID 46602569
[2-(2,5-dimethylphenyl)-2-oxoethyl] 1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxylate
CID 46676579
N-pyridin-4-yl-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide
CID 17472942
(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-(tetrazol-1-yl)benzoate
CID 55494808
[2-(2-ethoxyanilino)-2-oxoethyl] 1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxylate
CID 46673945
N-(5-methyl-1,2-oxazol-3-yl)-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide
CID 17492321
5-phenyl-3-[1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]-1,2,4-oxadiazole
CID 59149754

Frequently Asked Questions

What is the IUPAC name of (3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxylate?
The IUPAC name of (3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxylate (CID 55497460) is (3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxylate.
What is the SMILES notation for (3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxylate?
The canonical SMILES for (3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxylate is O=C(OCc1nc(-c2cccnc2)no1)C1CCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1.
What is the InChIKey of (3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxylate?
The InChIKey is JZTUABIFCHFCKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N8O3/c21-20(22,23)19-27-26-14-3-4-15(28-31(14)19)30-8-5-12(6-9-30)18(32)33-11-16-25-17(29-34-16)13-2-1-7-24-10-13/h1-4,7,10,12H,5-6,8-9,11H2.
What are the key properties of (3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxylate?
(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxylate has a molecular weight of 474.40 g/mol, XLogP of 2.55, 5 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxylate is sourced from PubChem (CID 55497460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).