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

C22H24F2N8O — CID 59149783

IUPAC3-(difluoromethyl)-6-[4-[4-[2-(2-methylpyrazol-3-yl)ethoxy]phenyl]piperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine
SMILESCn1nccc1CCOc1ccc(N2CCN(c3ccc4nnc(C(F)F)n4n3)CC2)cc1
InChIInChI=1S/C22H24F2N8O/c1-29-16(8-10-25-29)9-15-33-18-4-2-17(3-5-18)30-11-13-31(14-12-30)20-7-6-19-26-27-22(21(23)24)32(19)28-20/h2-8,10,21H,9,11-15H2,1H3
InChIKeyWIJGUYJLPAGYKU-UHFFFAOYSA-N
MW454.49 g/mol
LogP2.74
Rot. Bonds7

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

3-(difluoromethyl)-6-[4-[4-[2-(2-methylpyrazol-3-yl)ethoxy]phenyl]piperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine (PubChem CID 59149783) has the molecular formula C22H24F2N8O and a molecular weight of 454.49 g/mol. Its IUPAC name is 3-(difluoromethyl)-6-[4-[4-[2-(2-methylpyrazol-3-yl)ethoxy]phenyl]piperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine.

Molecular Properties

Compound Name3-(difluoromethyl)-6-[4-[4-[2-(2-methylpyrazol-3-yl)ethoxy]phenyl]piperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine
PubChem CID59149783
Molecular FormulaC22H24F2N8O
Molecular Weight454.49 g/mol
Exact Mass454.20
IUPAC Name3-(difluoromethyl)-6-[4-[4-[2-(2-methylpyrazol-3-yl)ethoxy]phenyl]piperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine
SMILESCn1nccc1CCOc1ccc(N2CCN(c3ccc4nnc(C(F)F)n4n3)CC2)cc1
InChIInChI=1S/C22H24F2N8O/c1-29-16(8-10-25-29)9-15-33-18-4-2-17(3-5-18)30-11-13-31(14-12-30)20-7-6-19-26-27-22(21(23)24)32(19)28-20/h2-8,10,21H,9,11-15H2,1H3
InChIKeyWIJGUYJLPAGYKU-UHFFFAOYSA-N
XLogP2.74
TPSA76.61 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.49
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethyl)-6-[4-[4-[2-(2-methylpyrazol-3-yl)ethoxy]phenyl]piperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine?
The IUPAC name of 3-(difluoromethyl)-6-[4-[4-[2-(2-methylpyrazol-3-yl)ethoxy]phenyl]piperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine (CID 59149783) is 3-(difluoromethyl)-6-[4-[4-[2-(2-methylpyrazol-3-yl)ethoxy]phenyl]piperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine.
What is the SMILES notation for 3-(difluoromethyl)-6-[4-[4-[2-(2-methylpyrazol-3-yl)ethoxy]phenyl]piperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine?
The canonical SMILES for 3-(difluoromethyl)-6-[4-[4-[2-(2-methylpyrazol-3-yl)ethoxy]phenyl]piperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine is Cn1nccc1CCOc1ccc(N2CCN(c3ccc4nnc(C(F)F)n4n3)CC2)cc1.
What is the InChIKey of 3-(difluoromethyl)-6-[4-[4-[2-(2-methylpyrazol-3-yl)ethoxy]phenyl]piperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine?
The InChIKey is WIJGUYJLPAGYKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F2N8O/c1-29-16(8-10-25-29)9-15-33-18-4-2-17(3-5-18)30-11-13-31(14-12-30)20-7-6-19-26-27-22(21(23)24)32(19)28-20/h2-8,10,21H,9,11-15H2,1H3.
What are the key properties of 3-(difluoromethyl)-6-[4-[4-[2-(2-methylpyrazol-3-yl)ethoxy]phenyl]piperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine?
3-(difluoromethyl)-6-[4-[4-[2-(2-methylpyrazol-3-yl)ethoxy]phenyl]piperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine has a molecular weight of 454.49 g/mol, XLogP of 2.74, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-6-[4-[4-[2-(2-methylpyrazol-3-yl)ethoxy]phenyl]piperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine is sourced from PubChem (CID 59149783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).