3-(1,1-difluoroethyl)-6-[2-methoxy-6-(2,2,2-trifluoroethoxy)-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

C31H27F11N10O3 — CID 142362369

IUPAC3-(1,1-difluoroethyl)-6-[2-methoxy-6-(2,2,2-trifluoroethoxy)-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.COc1nc(OCC(F)(F)F)ccc1-c1ccc2nnc(C(C)(F)F)n2n1.Cc1cc(-c2ccc3nnc(C(F)(F)F)n3n2)cnc1OCC(F)(F)F
InChIInChI=1S/C15H12F5N5O2.C14H9F6N5O.C2H6/c1-14(16,17)13-23-22-10-5-4-9(24-25(10)13)8-3-6-11(21-12(8)26-2)27-7-15(18,19)20;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/h3-6H,7H2,1-2H3;2-5H,6H2,1H3;1-2H3
InChIKeyYEIWIOKYQAHHCZ-UHFFFAOYSA-N
MW796.60 g/mol
LogP7.73
Rot. Bonds8

About 3-(1,1-difluoroethyl)-6-[2-methoxy-6-(2,2,2-trifluoroethoxy)-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-[2-methoxy-6-(2,2,2-trifluoroethoxy)-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 142362369) has the molecular formula C31H27F11N10O3 and a molecular weight of 796.60 g/mol. Its IUPAC name is 3-(1,1-difluoroethyl)-6-[2-methoxy-6-(2,2,2-trifluoroethoxy)-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-[2-methoxy-6-(2,2,2-trifluoroethoxy)-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 CID142362369
Molecular FormulaC31H27F11N10O3
Molecular Weight796.60 g/mol
Exact Mass796.21
IUPAC Name3-(1,1-difluoroethyl)-6-[2-methoxy-6-(2,2,2-trifluoroethoxy)-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.COc1nc(OCC(F)(F)F)ccc1-c1ccc2nnc(C(C)(F)F)n2n1.Cc1cc(-c2ccc3nnc(C(F)(F)F)n3n2)cnc1OCC(F)(F)F
InChIInChI=1S/C15H12F5N5O2.C14H9F6N5O.C2H6/c1-14(16,17)13-23-22-10-5-4-9(24-25(10)13)8-3-6-11(21-12(8)26-2)27-7-15(18,19)20;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/h3-6H,7H2,1-2H3;2-5H,6H2,1H3;1-2H3
InChIKeyYEIWIOKYQAHHCZ-UHFFFAOYSA-N
XLogP7.73
TPSA139.63 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500796.60
LogP ≤ 57.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Analyze 3-(1,1-difluoroethyl)-6-[2-methoxy-6-(2,2,2-trifluoroethoxy)-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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4-(3-(4-fluorobenzyl)-3,4-dihydro-5-oxa-1,2,2a1-triazaacenaphthylen-7-yl)-N-(1-methyl-1H-pyrazol-5-yl)pyrimidin-2-amine
CID 118146160
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4-(3-(3,4-difluorobenzyl)-3,4-dihydro-5-oxa-1,2,2a1-triazaacenaphthylen-7-yl)-N-(1-methyl-1H-pyrazol-5-yl)pyrimidin-2-amine
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CID 118146223

Frequently Asked Questions

What is the IUPAC name of 3-(1,1-difluoroethyl)-6-[2-methoxy-6-(2,2,2-trifluoroethoxy)-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-[2-methoxy-6-(2,2,2-trifluoroethoxy)-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 142362369) is 3-(1,1-difluoroethyl)-6-[2-methoxy-6-(2,2,2-trifluoroethoxy)-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-[2-methoxy-6-(2,2,2-trifluoroethoxy)-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-[2-methoxy-6-(2,2,2-trifluoroethoxy)-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.COc1nc(OCC(F)(F)F)ccc1-c1ccc2nnc(C(C)(F)F)n2n1.Cc1cc(-c2ccc3nnc(C(F)(F)F)n3n2)cnc1OCC(F)(F)F.
What is the InChIKey of 3-(1,1-difluoroethyl)-6-[2-methoxy-6-(2,2,2-trifluoroethoxy)-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 YEIWIOKYQAHHCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F5N5O2.C14H9F6N5O.C2H6/c1-14(16,17)13-23-22-10-5-4-9(24-25(10)13)8-3-6-11(21-12(8)26-2)27-7-15(18,19)20;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/h3-6H,7H2,1-2H3;2-5H,6H2,1H3;1-2H3.
What are the key properties of 3-(1,1-difluoroethyl)-6-[2-methoxy-6-(2,2,2-trifluoroethoxy)-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-[2-methoxy-6-(2,2,2-trifluoroethoxy)-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 796.60 g/mol, XLogP of 7.73, 8 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1-difluoroethyl)-6-[2-methoxy-6-(2,2,2-trifluoroethoxy)-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 142362369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).