3-(1,1-difluoroethyl)-6-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-[1,2,4]triazolo[4,3-b]pyridazine;ethane;3-(oxan-3-ylmethyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine

C34H33F8N9O3 — CID 142362450

IUPAC3-(1,1-difluoroethyl)-6-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-[1,2,4]triazolo[4,3-b]pyridazine;ethane;3-(oxan-3-ylmethyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine
SMILESCC.CC(F)(F)c1nnc2ccc(-c3ccc(OCC(F)(F)F)nc3)nn12.FC(F)(F)Oc1ccc(-c2ccc3nnc(CC4CCCOC4)n3n2)cc1
InChIInChI=1S/C18H17F3N4O2.C14H10F5N5O.C2H6/c19-18(20,21)27-14-5-3-13(4-6-14)15-7-8-16-22-23-17(25(16)24-15)10-12-2-1-9-26-11-12;1-13(15,16)12-22-21-10-4-3-9(23-24(10)12)8-2-5-11(20-6-8)25-7-14(17,18)19;1-2/h3-8,12H,1-2,9-11H2;2-6H,7H2,1H3;1-2H3
InChIKeyMIIQULDQAVLPSG-UHFFFAOYSA-N
MW767.68 g/mol
LogP7.92
Rot. Bonds8

About 3-(1,1-difluoroethyl)-6-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-[1,2,4]triazolo[4,3-b]pyridazine;ethane;3-(oxan-3-ylmethyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine

3-(1,1-difluoroethyl)-6-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-[1,2,4]triazolo[4,3-b]pyridazine;ethane;3-(oxan-3-ylmethyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine (PubChem CID 142362450) has the molecular formula C34H33F8N9O3 and a molecular weight of 767.68 g/mol. Its IUPAC name is 3-(1,1-difluoroethyl)-6-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-[1,2,4]triazolo[4,3-b]pyridazine;ethane;3-(oxan-3-ylmethyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine.

Molecular Properties

Compound Name3-(1,1-difluoroethyl)-6-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-[1,2,4]triazolo[4,3-b]pyridazine;ethane;3-(oxan-3-ylmethyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine
PubChem CID142362450
Molecular FormulaC34H33F8N9O3
Molecular Weight767.68 g/mol
Exact Mass767.26
IUPAC Name3-(1,1-difluoroethyl)-6-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-[1,2,4]triazolo[4,3-b]pyridazine;ethane;3-(oxan-3-ylmethyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine
SMILESCC.CC(F)(F)c1nnc2ccc(-c3ccc(OCC(F)(F)F)nc3)nn12.FC(F)(F)Oc1ccc(-c2ccc3nnc(CC4CCCOC4)n3n2)cc1
InChIInChI=1S/C18H17F3N4O2.C14H10F5N5O.C2H6/c19-18(20,21)27-14-5-3-13(4-6-14)15-7-8-16-22-23-17(25(16)24-15)10-12-2-1-9-26-11-12;1-13(15,16)12-22-21-10-4-3-9(23-24(10)12)8-2-5-11(20-6-8)25-7-14(17,18)19;1-2/h3-8,12H,1-2,9-11H2;2-6H,7H2,1H3;1-2H3
InChIKeyMIIQULDQAVLPSG-UHFFFAOYSA-N
XLogP7.92
TPSA126.74 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500767.68
LogP ≤ 57.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze 3-(1,1-difluoroethyl)-6-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-[1,2,4]triazolo[4,3-b]pyridazine;ethane;3-(oxan-3-ylmethyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine with MolForge

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Related Compounds

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CID 24775191
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3-(Cyclopropylmethyl)-7-[3-fluoro-4-(2-methylpyridin-4-yl)oxyphenyl]-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine
CID 49801368
3-[6-(2-Methoxyethoxy)-3-pyridinyl]-2-methyl-8-pyridin-4-ylimidazo[1,2-b]pyridazine
CID 52932517
3-(Cyclopropylmethyl)-7-[3-fluoro-4-[(6-methoxypyridin-3-yl)methoxy]phenyl]-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine
CID 66784675
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Frequently Asked Questions

What is the IUPAC name of 3-(1,1-difluoroethyl)-6-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-[1,2,4]triazolo[4,3-b]pyridazine;ethane;3-(oxan-3-ylmethyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine?
The IUPAC name of 3-(1,1-difluoroethyl)-6-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-[1,2,4]triazolo[4,3-b]pyridazine;ethane;3-(oxan-3-ylmethyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine (CID 142362450) is 3-(1,1-difluoroethyl)-6-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-[1,2,4]triazolo[4,3-b]pyridazine;ethane;3-(oxan-3-ylmethyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine.
What is the SMILES notation for 3-(1,1-difluoroethyl)-6-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-[1,2,4]triazolo[4,3-b]pyridazine;ethane;3-(oxan-3-ylmethyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine?
The canonical SMILES for 3-(1,1-difluoroethyl)-6-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-[1,2,4]triazolo[4,3-b]pyridazine;ethane;3-(oxan-3-ylmethyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine is CC.CC(F)(F)c1nnc2ccc(-c3ccc(OCC(F)(F)F)nc3)nn12.FC(F)(F)Oc1ccc(-c2ccc3nnc(CC4CCCOC4)n3n2)cc1.
What is the InChIKey of 3-(1,1-difluoroethyl)-6-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-[1,2,4]triazolo[4,3-b]pyridazine;ethane;3-(oxan-3-ylmethyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine?
The InChIKey is MIIQULDQAVLPSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N4O2.C14H10F5N5O.C2H6/c19-18(20,21)27-14-5-3-13(4-6-14)15-7-8-16-22-23-17(25(16)24-15)10-12-2-1-9-26-11-12;1-13(15,16)12-22-21-10-4-3-9(23-24(10)12)8-2-5-11(20-6-8)25-7-14(17,18)19;1-2/h3-8,12H,1-2,9-11H2;2-6H,7H2,1H3;1-2H3.
What are the key properties of 3-(1,1-difluoroethyl)-6-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-[1,2,4]triazolo[4,3-b]pyridazine;ethane;3-(oxan-3-ylmethyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine?
3-(1,1-difluoroethyl)-6-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-[1,2,4]triazolo[4,3-b]pyridazine;ethane;3-(oxan-3-ylmethyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine has a molecular weight of 767.68 g/mol, XLogP of 7.92, 8 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-(2,2,2-trifluoroethoxy)-3-pyridinyl]-[1,2,4]triazolo[4,3-b]pyridazine;ethane;3-(oxan-3-ylmethyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine is sourced from PubChem (CID 142362450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).