3-(1,1-difluoroethyl)-6-[6-(1,1,1-trifluoropropan-2-yloxy)-3-pyridinyl]-[1,2,4]triazolo[4,3-b]pyridazine;ethane;6-[2-methoxy-4-(2-methoxypropan-2-yl)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine

C34H35F8N9O3 — CID 142362424

IUPAC3-(1,1-difluoroethyl)-6-[6-(1,1,1-trifluoropropan-2-yloxy)-3-pyridinyl]-[1,2,4]triazolo[4,3-b]pyridazine;ethane;6-[2-methoxy-4-(2-methoxypropan-2-yl)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
SMILESCC.CC(Oc1ccc(-c2ccc3nnc(C(C)(F)F)n3n2)cn1)C(F)(F)F.COc1cc(C(C)(C)OC)ccc1-c1ccc2nnc(C(F)(F)F)n2n1
InChIInChI=1S/C17H17F3N4O2.C15H12F5N5O.C2H6/c1-16(2,26-4)10-5-6-11(13(9-10)25-3)12-7-8-14-21-22-15(17(18,19)20)24(14)23-12;1-8(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;1-2/h5-9H,1-4H3;3-8H,1-2H3;1-2H3
InChIKeyHVVRBJHREGNWKA-UHFFFAOYSA-N
MW769.70 g/mol
LogP8.35
Rot. Bonds8

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-[2-methoxy-4-(2-methoxypropan-2-yl)phenyl]-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-[2-methoxy-4-(2-methoxypropan-2-yl)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine (PubChem CID 142362424) has the molecular formula C34H35F8N9O3 and a molecular weight of 769.70 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-[2-methoxy-4-(2-methoxypropan-2-yl)phenyl]-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-[2-methoxy-4-(2-methoxypropan-2-yl)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
PubChem CID142362424
Molecular FormulaC34H35F8N9O3
Molecular Weight769.70 g/mol
Exact Mass769.27
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-[2-methoxy-4-(2-methoxypropan-2-yl)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
SMILESCC.CC(Oc1ccc(-c2ccc3nnc(C(C)(F)F)n3n2)cn1)C(F)(F)F.COc1cc(C(C)(C)OC)ccc1-c1ccc2nnc(C(F)(F)F)n2n1
InChIInChI=1S/C17H17F3N4O2.C15H12F5N5O.C2H6/c1-16(2,26-4)10-5-6-11(13(9-10)25-3)12-7-8-14-21-22-15(17(18,19)20)24(14)23-12;1-8(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;1-2/h5-9H,1-4H3;3-8H,1-2H3;1-2H3
InChIKeyHVVRBJHREGNWKA-UHFFFAOYSA-N
XLogP8.35
TPSA126.74 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500769.70
LogP ≤ 58.35
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-[2-methoxy-4-(2-methoxypropan-2-yl)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine with MolForge

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Related Compounds

Methyl substituted pyrazole, 28
CID 23648676
6-[4-[4-[2-(1-methyl-1H-pyrazol-5-yl)ethoxy]phenyl]piperidin-1-yl]-3-(trifluoromethyl)[1,2,4]triazolo[4,3-b]pyridazine
CID 42635876
Ethyl 3-(3-(3-methoxyphenyl)-2-(pyridin-4-yl)pyrazolo[1,5-a]pyrimidin-7-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 44225585
3-Chloro-6-[2-pyridin-3-yl-5-(trifluoromethyl)phenoxy]-[1,2,4]triazolo[4,3-b]pyridazine
CID 117852635
1'-[6-[2-Methyl-5-(pyridin-3-ylmethyl)-1,2,4-triazol-3-yl]pyridazin-3-yl]-5-(trifluoromethyl)spiro[3,4-dihydrochromene-2,4'-piperidine]
CID 46226170
6-[(2,5-Dimethoxyphenyl)-difluoromethyl]-3-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 118711408
3-Chloro-6-[2-pyrimidin-5-yl-5-(trifluoromethyl)phenoxy]-[1,2,4]triazolo[4,3-b]pyridazine
CID 117844314
3-[4-[3-Fluoro-5-(2-pyridin-3-ylethyl)phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 72694740
3-[4-[3-Fluoro-5-(2-pyridin-2-ylethyl)phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 72694840
US9580437, Example 184
CID 121432888
US9580437, Example 198
CID 121432911
US9580437, Example 100
CID 121432962

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-[2-methoxy-4-(2-methoxypropan-2-yl)phenyl]-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-[2-methoxy-4-(2-methoxypropan-2-yl)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine (CID 142362424) 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-[2-methoxy-4-(2-methoxypropan-2-yl)phenyl]-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-[2-methoxy-4-(2-methoxypropan-2-yl)phenyl]-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-[2-methoxy-4-(2-methoxypropan-2-yl)phenyl]-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.COc1cc(C(C)(C)OC)ccc1-c1ccc2nnc(C(F)(F)F)n2n1.
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-[2-methoxy-4-(2-methoxypropan-2-yl)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine?
The InChIKey is HVVRBJHREGNWKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N4O2.C15H12F5N5O.C2H6/c1-16(2,26-4)10-5-6-11(13(9-10)25-3)12-7-8-14-21-22-15(17(18,19)20)24(14)23-12;1-8(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;1-2/h5-9H,1-4H3;3-8H,1-2H3;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-[2-methoxy-4-(2-methoxypropan-2-yl)phenyl]-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-[2-methoxy-4-(2-methoxypropan-2-yl)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine has a molecular weight of 769.70 g/mol, XLogP of 8.35, 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-(1,1,1-trifluoropropan-2-yloxy)-3-pyridinyl]-[1,2,4]triazolo[4,3-b]pyridazine;ethane;6-[2-methoxy-4-(2-methoxypropan-2-yl)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine is sourced from PubChem (CID 142362424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).