6-[4-[4-[2-(2-methylpyrazol-3-yl)ethoxy]phenyl]piperidin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine

C23H24F3N7O — CID 42635876

IUPAC6-[4-[4-[2-(2-methylpyrazol-3-yl)ethoxy]phenyl]piperidin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
SMILESCn1nccc1CCOc1ccc(C2CCN(c3ccc4nnc(C(F)(F)F)n4n3)CC2)cc1
InChIInChI=1S/C23H24F3N7O/c1-31-18(8-12-27-31)11-15-34-19-4-2-16(3-5-19)17-9-13-32(14-10-17)21-7-6-20-28-29-22(23(24,25)26)33(20)30-21/h2-8,12,17H,9-11,13-15H2,1H3
InChIKeyZMYKWWZQOCYJDE-UHFFFAOYSA-N
MW471.49 g/mol
LogP3.88
Rot. Bonds6

About 6-[4-[4-[2-(2-methylpyrazol-3-yl)ethoxy]phenyl]piperidin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine

6-[4-[4-[2-(2-methylpyrazol-3-yl)ethoxy]phenyl]piperidin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine (PubChem CID 42635876) has the molecular formula C23H24F3N7O and a molecular weight of 471.49 g/mol. Its IUPAC name is 6-[4-[4-[2-(2-methylpyrazol-3-yl)ethoxy]phenyl]piperidin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine.

Molecular Properties

Compound Name6-[4-[4-[2-(2-methylpyrazol-3-yl)ethoxy]phenyl]piperidin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
PubChem CID42635876
Molecular FormulaC23H24F3N7O
Molecular Weight471.49 g/mol
Exact Mass471.20
IUPAC Name6-[4-[4-[2-(2-methylpyrazol-3-yl)ethoxy]phenyl]piperidin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
SMILESCn1nccc1CCOc1ccc(C2CCN(c3ccc4nnc(C(F)(F)F)n4n3)CC2)cc1
InChIInChI=1S/C23H24F3N7O/c1-31-18(8-12-27-31)11-15-34-19-4-2-16(3-5-19)17-9-13-32(14-10-17)21-7-6-20-28-29-22(23(24,25)26)33(20)30-21/h2-8,12,17H,9-11,13-15H2,1H3
InChIKeyZMYKWWZQOCYJDE-UHFFFAOYSA-N
XLogP3.88
TPSA73.37 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.49
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[4-[2-(2-methylpyrazol-3-yl)ethoxy]phenyl]piperidin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine?
The IUPAC name of 6-[4-[4-[2-(2-methylpyrazol-3-yl)ethoxy]phenyl]piperidin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine (CID 42635876) is 6-[4-[4-[2-(2-methylpyrazol-3-yl)ethoxy]phenyl]piperidin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine.
What is the SMILES notation for 6-[4-[4-[2-(2-methylpyrazol-3-yl)ethoxy]phenyl]piperidin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine?
The canonical SMILES for 6-[4-[4-[2-(2-methylpyrazol-3-yl)ethoxy]phenyl]piperidin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine is Cn1nccc1CCOc1ccc(C2CCN(c3ccc4nnc(C(F)(F)F)n4n3)CC2)cc1.
What is the InChIKey of 6-[4-[4-[2-(2-methylpyrazol-3-yl)ethoxy]phenyl]piperidin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine?
The InChIKey is ZMYKWWZQOCYJDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F3N7O/c1-31-18(8-12-27-31)11-15-34-19-4-2-16(3-5-19)17-9-13-32(14-10-17)21-7-6-20-28-29-22(23(24,25)26)33(20)30-21/h2-8,12,17H,9-11,13-15H2,1H3.
What are the key properties of 6-[4-[4-[2-(2-methylpyrazol-3-yl)ethoxy]phenyl]piperidin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine?
6-[4-[4-[2-(2-methylpyrazol-3-yl)ethoxy]phenyl]piperidin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine has a molecular weight of 471.49 g/mol, XLogP of 3.88, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[4-[2-(2-methylpyrazol-3-yl)ethoxy]phenyl]piperidin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine is sourced from PubChem (CID 42635876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).