3-[difluoro-(6-fluoro-2-methylindazol-5-yl)methyl]-6-(1-propylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazine

C20H17F3N8 — CID 118282482

IUPAC3-[difluoro-(6-fluoro-2-methylindazol-5-yl)methyl]-6-(1-propylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazine
SMILESCCCn1cc(-c2ccc3nnc(C(F)(F)c4cc5cn(C)nc5cc4F)n3n2)cn1
InChIInChI=1S/C20H17F3N8/c1-3-6-30-11-13(9-24-30)16-4-5-18-25-26-19(31(18)28-16)20(22,23)14-7-12-10-29(2)27-17(12)8-15(14)21/h4-5,7-11H,3,6H2,1-2H3
InChIKeyIIZAWHZWBFMPKO-UHFFFAOYSA-N
MW426.41 g/mol
LogP3.56
Rot. Bonds5

About 3-[difluoro-(6-fluoro-2-methylindazol-5-yl)methyl]-6-(1-propylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazine

3-[difluoro-(6-fluoro-2-methylindazol-5-yl)methyl]-6-(1-propylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazine (PubChem CID 118282482) has the molecular formula C20H17F3N8 and a molecular weight of 426.41 g/mol. Its IUPAC name is 3-[difluoro-(6-fluoro-2-methylindazol-5-yl)methyl]-6-(1-propylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazine.

Molecular Properties

Compound Name3-[difluoro-(6-fluoro-2-methylindazol-5-yl)methyl]-6-(1-propylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazine
PubChem CID118282482
Molecular FormulaC20H17F3N8
Molecular Weight426.41 g/mol
Exact Mass426.15
IUPAC Name3-[difluoro-(6-fluoro-2-methylindazol-5-yl)methyl]-6-(1-propylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazine
SMILESCCCn1cc(-c2ccc3nnc(C(F)(F)c4cc5cn(C)nc5cc4F)n3n2)cn1
InChIInChI=1S/C20H17F3N8/c1-3-6-30-11-13(9-24-30)16-4-5-18-25-26-19(31(18)28-16)20(22,23)14-7-12-10-29(2)27-17(12)8-15(14)21/h4-5,7-11H,3,6H2,1-2H3
InChIKeyIIZAWHZWBFMPKO-UHFFFAOYSA-N
XLogP3.56
TPSA78.72 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.41
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[difluoro-(6-fluoro-2-methylindazol-5-yl)methyl]-6-(1-propylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazine?
The IUPAC name of 3-[difluoro-(6-fluoro-2-methylindazol-5-yl)methyl]-6-(1-propylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazine (CID 118282482) is 3-[difluoro-(6-fluoro-2-methylindazol-5-yl)methyl]-6-(1-propylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazine.
What is the SMILES notation for 3-[difluoro-(6-fluoro-2-methylindazol-5-yl)methyl]-6-(1-propylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazine?
The canonical SMILES for 3-[difluoro-(6-fluoro-2-methylindazol-5-yl)methyl]-6-(1-propylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazine is CCCn1cc(-c2ccc3nnc(C(F)(F)c4cc5cn(C)nc5cc4F)n3n2)cn1.
What is the InChIKey of 3-[difluoro-(6-fluoro-2-methylindazol-5-yl)methyl]-6-(1-propylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazine?
The InChIKey is IIZAWHZWBFMPKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N8/c1-3-6-30-11-13(9-24-30)16-4-5-18-25-26-19(31(18)28-16)20(22,23)14-7-12-10-29(2)27-17(12)8-15(14)21/h4-5,7-11H,3,6H2,1-2H3.
What are the key properties of 3-[difluoro-(6-fluoro-2-methylindazol-5-yl)methyl]-6-(1-propylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazine?
3-[difluoro-(6-fluoro-2-methylindazol-5-yl)methyl]-6-(1-propylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazine has a molecular weight of 426.41 g/mol, XLogP of 3.56, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[difluoro-(6-fluoro-2-methylindazol-5-yl)methyl]-6-(1-propylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazine is sourced from PubChem (CID 118282482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).