3-(1,1-difluoroethyl)-6-[6-(1,1,1-trifluoropropan-2-yloxy)-3-pyridinyl]-[1,2,4]triazolo[4,3-b]pyridazine;ethane;6-[5-methyl-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine

C31H27F11N10O2 — CID 142362418

IUPAC3-(1,1-difluoroethyl)-6-[6-(1,1,1-trifluoropropan-2-yloxy)-3-pyridinyl]-[1,2,4]triazolo[4,3-b]pyridazine;ethane;6-[5-methyl-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
SMILESCC.CC(Oc1ccc(-c2ccc3nnc(C(C)(F)F)n3n2)cn1)C(F)(F)F.Cc1cc(-c2ccc3nnc(C(F)(F)F)n3n2)cnc1OCC(F)(F)F
InChIInChI=1S/C15H12F5N5O.C14H9F6N5O.C2H6/c1-8(15(18,19)20)26-12-6-3-9(7-21-12)10-4-5-11-22-23-13(14(2,16)17)25(11)24-10;1-7-4-8(5-21-11(7)26-6-13(15,16)17)9-2-3-10-22-23-12(14(18,19)20)25(10)24-9;1-2/h3-8H,1-2H3;2-5H,6H2,1H3;1-2H3
InChIKeyGGBOMZMFTJPWDX-UHFFFAOYSA-N
MW780.60 g/mol
LogP8.11
Rot. Bonds7

About 3-(1,1-difluoroethyl)-6-[6-(1,1,1-trifluoropropan-2-yloxy)-3-pyridinyl]-[1,2,4]triazolo[4,3-b]pyridazine;ethane;6-[5-methyl-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine

3-(1,1-difluoroethyl)-6-[6-(1,1,1-trifluoropropan-2-yloxy)-3-pyridinyl]-[1,2,4]triazolo[4,3-b]pyridazine;ethane;6-[5-methyl-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine (PubChem CID 142362418) has the molecular formula C31H27F11N10O2 and a molecular weight of 780.60 g/mol. Its IUPAC name is 3-(1,1-difluoroethyl)-6-[6-(1,1,1-trifluoropropan-2-yloxy)-3-pyridinyl]-[1,2,4]triazolo[4,3-b]pyridazine;ethane;6-[5-methyl-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine.

Molecular Properties

Compound Name3-(1,1-difluoroethyl)-6-[6-(1,1,1-trifluoropropan-2-yloxy)-3-pyridinyl]-[1,2,4]triazolo[4,3-b]pyridazine;ethane;6-[5-methyl-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
PubChem CID142362418
Molecular FormulaC31H27F11N10O2
Molecular Weight780.60 g/mol
Exact Mass780.21
IUPAC Name3-(1,1-difluoroethyl)-6-[6-(1,1,1-trifluoropropan-2-yloxy)-3-pyridinyl]-[1,2,4]triazolo[4,3-b]pyridazine;ethane;6-[5-methyl-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
SMILESCC.CC(Oc1ccc(-c2ccc3nnc(C(C)(F)F)n3n2)cn1)C(F)(F)F.Cc1cc(-c2ccc3nnc(C(F)(F)F)n3n2)cnc1OCC(F)(F)F
InChIInChI=1S/C15H12F5N5O.C14H9F6N5O.C2H6/c1-8(15(18,19)20)26-12-6-3-9(7-21-12)10-4-5-11-22-23-13(14(2,16)17)25(11)24-10;1-7-4-8(5-21-11(7)26-6-13(15,16)17)9-2-3-10-22-23-12(14(18,19)20)25(10)24-9;1-2/h3-8H,1-2H3;2-5H,6H2,1H3;1-2H3
InChIKeyGGBOMZMFTJPWDX-UHFFFAOYSA-N
XLogP8.11
TPSA130.40 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500780.60
LogP ≤ 58.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze 3-(1,1-difluoroethyl)-6-[6-(1,1,1-trifluoropropan-2-yloxy)-3-pyridinyl]-[1,2,4]triazolo[4,3-b]pyridazine;ethane;6-[5-methyl-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3-(1,1-difluoroethyl)-6-[6-(1,1,1-trifluoropropan-2-yloxy)-3-pyridinyl]-[1,2,4]triazolo[4,3-b]pyridazine;ethane;6-[5-methyl-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine?
The IUPAC name of 3-(1,1-difluoroethyl)-6-[6-(1,1,1-trifluoropropan-2-yloxy)-3-pyridinyl]-[1,2,4]triazolo[4,3-b]pyridazine;ethane;6-[5-methyl-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine (CID 142362418) is 3-(1,1-difluoroethyl)-6-[6-(1,1,1-trifluoropropan-2-yloxy)-3-pyridinyl]-[1,2,4]triazolo[4,3-b]pyridazine;ethane;6-[5-methyl-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine.
What is the SMILES notation for 3-(1,1-difluoroethyl)-6-[6-(1,1,1-trifluoropropan-2-yloxy)-3-pyridinyl]-[1,2,4]triazolo[4,3-b]pyridazine;ethane;6-[5-methyl-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine?
The canonical SMILES for 3-(1,1-difluoroethyl)-6-[6-(1,1,1-trifluoropropan-2-yloxy)-3-pyridinyl]-[1,2,4]triazolo[4,3-b]pyridazine;ethane;6-[5-methyl-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine is CC.CC(Oc1ccc(-c2ccc3nnc(C(C)(F)F)n3n2)cn1)C(F)(F)F.Cc1cc(-c2ccc3nnc(C(F)(F)F)n3n2)cnc1OCC(F)(F)F.
What is the InChIKey of 3-(1,1-difluoroethyl)-6-[6-(1,1,1-trifluoropropan-2-yloxy)-3-pyridinyl]-[1,2,4]triazolo[4,3-b]pyridazine;ethane;6-[5-methyl-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine?
The InChIKey is GGBOMZMFTJPWDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F5N5O.C14H9F6N5O.C2H6/c1-8(15(18,19)20)26-12-6-3-9(7-21-12)10-4-5-11-22-23-13(14(2,16)17)25(11)24-10;1-7-4-8(5-21-11(7)26-6-13(15,16)17)9-2-3-10-22-23-12(14(18,19)20)25(10)24-9;1-2/h3-8H,1-2H3;2-5H,6H2,1H3;1-2H3.
What are the key properties of 3-(1,1-difluoroethyl)-6-[6-(1,1,1-trifluoropropan-2-yloxy)-3-pyridinyl]-[1,2,4]triazolo[4,3-b]pyridazine;ethane;6-[5-methyl-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine?
3-(1,1-difluoroethyl)-6-[6-(1,1,1-trifluoropropan-2-yloxy)-3-pyridinyl]-[1,2,4]triazolo[4,3-b]pyridazine;ethane;6-[5-methyl-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine has a molecular weight of 780.60 g/mol, XLogP of 8.11, 7 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1-difluoroethyl)-6-[6-(1,1,1-trifluoropropan-2-yloxy)-3-pyridinyl]-[1,2,4]triazolo[4,3-b]pyridazine;ethane;6-[5-methyl-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine is sourced from PubChem (CID 142362418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).