6-[4-(3,3-difluorocyclobutyl)oxy-3-fluorophenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine;6-[2-(difluoromethoxymethyl)-4-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine

C31H18F14N8O3 — CID 142362374

IUPAC6-[4-(3,3-difluorocyclobutyl)oxy-3-fluorophenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine;6-[2-(difluoromethoxymethyl)-4-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
SMILESFC(F)OCc1cc(OC(F)(F)F)ccc1-c1ccc2nnc(C(F)(F)F)n2n1.Fc1cc(-c2ccc3nnc(C(F)(F)F)n3n2)ccc1OC1CC(F)(F)C1
InChIInChI=1S/C16H10F6N4O.C15H8F8N4O2/c17-10-5-8(1-3-12(10)27-9-6-15(18,19)7-9)11-2-4-13-23-24-14(16(20,21)22)26(13)25-11;16-13(17)28-6-7-5-8(29-15(21,22)23)1-2-9(7)10-3-4-11-24-25-12(14(18,19)20)27(11)26-10/h1-5,9H,6-7H2;1-5,13H,6H2
InChIKeyJHCRIJVOLQLAIA-UHFFFAOYSA-N
MW816.51 g/mol
LogP8.57
Rot. Bonds8

About 6-[4-(3,3-difluorocyclobutyl)oxy-3-fluorophenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine;6-[2-(difluoromethoxymethyl)-4-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine

6-[4-(3,3-difluorocyclobutyl)oxy-3-fluorophenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine;6-[2-(difluoromethoxymethyl)-4-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine (PubChem CID 142362374) has the molecular formula C31H18F14N8O3 and a molecular weight of 816.51 g/mol. Its IUPAC name is 6-[4-(3,3-difluorocyclobutyl)oxy-3-fluorophenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine;6-[2-(difluoromethoxymethyl)-4-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine.

Molecular Properties

Compound Name6-[4-(3,3-difluorocyclobutyl)oxy-3-fluorophenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine;6-[2-(difluoromethoxymethyl)-4-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
PubChem CID142362374
Molecular FormulaC31H18F14N8O3
Molecular Weight816.51 g/mol
Exact Mass816.13
IUPAC Name6-[4-(3,3-difluorocyclobutyl)oxy-3-fluorophenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine;6-[2-(difluoromethoxymethyl)-4-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
SMILESFC(F)OCc1cc(OC(F)(F)F)ccc1-c1ccc2nnc(C(F)(F)F)n2n1.Fc1cc(-c2ccc3nnc(C(F)(F)F)n3n2)ccc1OC1CC(F)(F)C1
InChIInChI=1S/C16H10F6N4O.C15H8F8N4O2/c17-10-5-8(1-3-12(10)27-9-6-15(18,19)7-9)11-2-4-13-23-24-14(16(20,21)22)26(13)25-11;16-13(17)28-6-7-5-8(29-15(21,22)23)1-2-9(7)10-3-4-11-24-25-12(14(18,19)20)27(11)26-10/h1-5,9H,6-7H2;1-5,13H,6H2
InChIKeyJHCRIJVOLQLAIA-UHFFFAOYSA-N
XLogP8.57
TPSA113.85 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500816.51
LogP ≤ 58.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze 6-[4-(3,3-difluorocyclobutyl)oxy-3-fluorophenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine;6-[2-(difluoromethoxymethyl)-4-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine with MolForge

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Related Compounds

Triazolopyridazine, 18
CID 42647289
Triazolopyridazine, 17
CID 44143459
4-(2-{4-[2-(Piperidin-1-yl)ethoxy]phenyl}-5,7-bis(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl)phenol
CID 16103238
4-(3-{4-[2-(Piperidin-1-yl)ethoxy]phenyl}-5,7-bis(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl)phenol
CID 135547714
5-{4-[(2-Fluorobenzyl)oxy]phenyl}-2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
CID 8057488
5-[4-(Benzyloxy)phenyl]-2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
CID 1302362
2-Methyl-5-{4-[(2-methylbenzyl)oxy]phenyl}-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
CID 8057486
5-{4-[(4-Fluorobenzyl)oxy]phenyl}-2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
CID 8057487
3-(Difluoromethyl)-6-[2-methyl-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine
CID 134555623
3-(2,5-Dimethoxyphenyl)-6-[4-methoxy-3-(oxolan-3-yloxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine
CID 56664611
3-[4-(Difluoromethoxy)phenyl]-6-[2-(3,4-difluorophenyl)ethoxy]-[1,2,4]triazolo[4,3-b]pyridazine
CID 76322230
3-[[(2R)-oxan-2-yl]methyl]-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine
CID 134543541

Frequently Asked Questions

What is the IUPAC name of 6-[4-(3,3-difluorocyclobutyl)oxy-3-fluorophenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine;6-[2-(difluoromethoxymethyl)-4-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine?
The IUPAC name of 6-[4-(3,3-difluorocyclobutyl)oxy-3-fluorophenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine;6-[2-(difluoromethoxymethyl)-4-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine (CID 142362374) is 6-[4-(3,3-difluorocyclobutyl)oxy-3-fluorophenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine;6-[2-(difluoromethoxymethyl)-4-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine.
What is the SMILES notation for 6-[4-(3,3-difluorocyclobutyl)oxy-3-fluorophenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine;6-[2-(difluoromethoxymethyl)-4-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine?
The canonical SMILES for 6-[4-(3,3-difluorocyclobutyl)oxy-3-fluorophenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine;6-[2-(difluoromethoxymethyl)-4-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine is FC(F)OCc1cc(OC(F)(F)F)ccc1-c1ccc2nnc(C(F)(F)F)n2n1.Fc1cc(-c2ccc3nnc(C(F)(F)F)n3n2)ccc1OC1CC(F)(F)C1.
What is the InChIKey of 6-[4-(3,3-difluorocyclobutyl)oxy-3-fluorophenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine;6-[2-(difluoromethoxymethyl)-4-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine?
The InChIKey is JHCRIJVOLQLAIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10F6N4O.C15H8F8N4O2/c17-10-5-8(1-3-12(10)27-9-6-15(18,19)7-9)11-2-4-13-23-24-14(16(20,21)22)26(13)25-11;16-13(17)28-6-7-5-8(29-15(21,22)23)1-2-9(7)10-3-4-11-24-25-12(14(18,19)20)27(11)26-10/h1-5,9H,6-7H2;1-5,13H,6H2.
What are the key properties of 6-[4-(3,3-difluorocyclobutyl)oxy-3-fluorophenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine;6-[2-(difluoromethoxymethyl)-4-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine?
6-[4-(3,3-difluorocyclobutyl)oxy-3-fluorophenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine;6-[2-(difluoromethoxymethyl)-4-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine has a molecular weight of 816.51 g/mol, XLogP of 8.57, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(3,3-difluorocyclobutyl)oxy-3-fluorophenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine;6-[2-(difluoromethoxymethyl)-4-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine is sourced from PubChem (CID 142362374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).