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

C18H18F4N6 — CID 59149757

IUPAC3-(difluoromethyl)-6-[4-[[4-(difluoromethyl)phenyl]methyl]piperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine
SMILESFC(F)c1ccc(CN2CCN(c3ccc4nnc(C(F)F)n4n3)CC2)cc1
InChIInChI=1S/C18H18F4N6/c19-16(20)13-3-1-12(2-4-13)11-26-7-9-27(10-8-26)15-6-5-14-23-24-18(17(21)22)28(14)25-15/h1-6,16-17H,7-11H2
InChIKeyYJNJHZBFRALHMZ-UHFFFAOYSA-N
MW394.38 g/mol
LogP3.32
Rot. Bonds5

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

3-(difluoromethyl)-6-[4-[[4-(difluoromethyl)phenyl]methyl]piperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine (PubChem CID 59149757) has the molecular formula C18H18F4N6 and a molecular weight of 394.38 g/mol. Its IUPAC name is 3-(difluoromethyl)-6-[4-[[4-(difluoromethyl)phenyl]methyl]piperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine.

Molecular Properties

Compound Name3-(difluoromethyl)-6-[4-[[4-(difluoromethyl)phenyl]methyl]piperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine
PubChem CID59149757
Molecular FormulaC18H18F4N6
Molecular Weight394.38 g/mol
Exact Mass394.15
IUPAC Name3-(difluoromethyl)-6-[4-[[4-(difluoromethyl)phenyl]methyl]piperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine
SMILESFC(F)c1ccc(CN2CCN(c3ccc4nnc(C(F)F)n4n3)CC2)cc1
InChIInChI=1S/C18H18F4N6/c19-16(20)13-3-1-12(2-4-13)11-26-7-9-27(10-8-26)15-6-5-14-23-24-18(17(21)22)28(14)25-15/h1-6,16-17H,7-11H2
InChIKeyYJNJHZBFRALHMZ-UHFFFAOYSA-N
XLogP3.32
TPSA49.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.38
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethyl)-6-[4-[[4-(difluoromethyl)phenyl]methyl]piperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine?
The IUPAC name of 3-(difluoromethyl)-6-[4-[[4-(difluoromethyl)phenyl]methyl]piperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine (CID 59149757) is 3-(difluoromethyl)-6-[4-[[4-(difluoromethyl)phenyl]methyl]piperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine.
What is the SMILES notation for 3-(difluoromethyl)-6-[4-[[4-(difluoromethyl)phenyl]methyl]piperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine?
The canonical SMILES for 3-(difluoromethyl)-6-[4-[[4-(difluoromethyl)phenyl]methyl]piperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine is FC(F)c1ccc(CN2CCN(c3ccc4nnc(C(F)F)n4n3)CC2)cc1.
What is the InChIKey of 3-(difluoromethyl)-6-[4-[[4-(difluoromethyl)phenyl]methyl]piperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine?
The InChIKey is YJNJHZBFRALHMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F4N6/c19-16(20)13-3-1-12(2-4-13)11-26-7-9-27(10-8-26)15-6-5-14-23-24-18(17(21)22)28(14)25-15/h1-6,16-17H,7-11H2.
What are the key properties of 3-(difluoromethyl)-6-[4-[[4-(difluoromethyl)phenyl]methyl]piperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine?
3-(difluoromethyl)-6-[4-[[4-(difluoromethyl)phenyl]methyl]piperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine has a molecular weight of 394.38 g/mol, XLogP of 3.32, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-6-[4-[[4-(difluoromethyl)phenyl]methyl]piperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine is sourced from PubChem (CID 59149757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).