6-[6-(3,3-difluorobutan-2-yloxy)-5-fluoro-3-pyridinyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyrazine;2,2-difluoro-3-methylpentane;6-(6-ethoxy-5-fluoro-3-pyridinyl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyrazine;sulfane

C34H34F12N10O2S — CID 142362471

IUPAC6-[6-(3,3-difluorobutan-2-yloxy)-5-fluoro-3-pyridinyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyrazine;2,2-difluoro-3-methylpentane;6-(6-ethoxy-5-fluoro-3-pyridinyl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyrazine;sulfane
SMILESCC(Oc1ncc(-c2cn3c(C(F)(F)F)nnc3cn2)cc1F)C(C)(F)F.CCC(C)C(C)(F)F.CCOc1ncc(-c2cn3c(C(F)(F)F)nnc3cn2)cc1F.S
InChIInChI=1S/C15H11F6N5O.C13H9F4N5O.C6H12F2.H2S/c1-7(14(2,17)18)27-12-9(16)3-8(4-23-12)10-6-26-11(5-22-10)24-25-13(26)15(19,20)21;1-2-23-11-8(14)3-7(4-19-11)9-6-22-10(5-18-9)20-21-12(22)13(15,16)17;1-4-5(2)6(3,7)8;/h3-7H,1-2H3;3-6H,2H2,1H3;5H,4H2,1-3H3;1H2
InChIKeyLRFHZCDEFFTVOV-UHFFFAOYSA-N
MW874.76 g/mol
LogP9.31
Rot. Bonds9

About 6-[6-(3,3-difluorobutan-2-yloxy)-5-fluoro-3-pyridinyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyrazine;2,2-difluoro-3-methylpentane;6-(6-ethoxy-5-fluoro-3-pyridinyl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyrazine;sulfane

6-[6-(3,3-difluorobutan-2-yloxy)-5-fluoro-3-pyridinyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyrazine;2,2-difluoro-3-methylpentane;6-(6-ethoxy-5-fluoro-3-pyridinyl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyrazine;sulfane (PubChem CID 142362471) has the molecular formula C34H34F12N10O2S and a molecular weight of 874.76 g/mol. Its IUPAC name is 6-[6-(3,3-difluorobutan-2-yloxy)-5-fluoro-3-pyridinyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyrazine;2,2-difluoro-3-methylpentane;6-(6-ethoxy-5-fluoro-3-pyridinyl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyrazine;sulfane.

Molecular Properties

Compound Name6-[6-(3,3-difluorobutan-2-yloxy)-5-fluoro-3-pyridinyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyrazine;2,2-difluoro-3-methylpentane;6-(6-ethoxy-5-fluoro-3-pyridinyl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyrazine;sulfane
PubChem CID142362471
Molecular FormulaC34H34F12N10O2S
Molecular Weight874.76 g/mol
Exact Mass874.24
IUPAC Name6-[6-(3,3-difluorobutan-2-yloxy)-5-fluoro-3-pyridinyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyrazine;2,2-difluoro-3-methylpentane;6-(6-ethoxy-5-fluoro-3-pyridinyl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyrazine;sulfane
SMILESCC(Oc1ncc(-c2cn3c(C(F)(F)F)nnc3cn2)cc1F)C(C)(F)F.CCC(C)C(C)(F)F.CCOc1ncc(-c2cn3c(C(F)(F)F)nnc3cn2)cc1F.S
InChIInChI=1S/C15H11F6N5O.C13H9F4N5O.C6H12F2.H2S/c1-7(14(2,17)18)27-12-9(16)3-8(4-23-12)10-6-26-11(5-22-10)24-25-13(26)15(19,20)21;1-2-23-11-8(14)3-7(4-19-11)9-6-22-10(5-18-9)20-21-12(22)13(15,16)17;1-4-5(2)6(3,7)8;/h3-7H,1-2H3;3-6H,2H2,1H3;5H,4H2,1-3H3;1H2
InChIKeyLRFHZCDEFFTVOV-UHFFFAOYSA-N
XLogP9.31
TPSA130.40 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500874.76
LogP ≤ 59.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze 6-[6-(3,3-difluorobutan-2-yloxy)-5-fluoro-3-pyridinyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyrazine;2,2-difluoro-3-methylpentane;6-(6-ethoxy-5-fluoro-3-pyridinyl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyrazine;sulfane with MolForge

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Related Compounds

Prax-562
CID 147075611
3-[6-(2-Methoxyethoxy)-3-pyridinyl]-2-methyl-8-pyridin-4-ylimidazo[1,2-b]pyridazine
CID 52932517
N-(3-fluoro-2-pyridyl)-5-[6-[(1-methyl-4-piperidyl)oxy]imidazo[1,2-b]pyridazin-3-yl]pyrimidin-2-amine
CID 66551309
3-[1-(4-Fluorophenyl)pyrazol-4-yl]-6-(1-methylpiperidin-4-yl)oxyimidazo[1,2-b]pyridazine
CID 72375443
N-(3-fluoro-2-pyridinyl)-5-[6-[(3S)-1-methylpyrrolidin-3-yl]oxyimidazo[1,2-b]pyridazin-3-yl]pyrimidin-2-amine
CID 90677029
7-[[2-(6-Methoxy-2-pyridinyl)imidazol-1-yl]methyl]-8-propyl-[1,2,4]triazolo[1,5-c]pyrimidine
CID 11256579
US9670208, Example 113
CID 118209511
(S)-4-(5-(3-fluoro-4-(2-morpholinoethoxy)phenyl)pyrimidin-2-yl)-2-((6-(1-methyl-1H-pyrazol-4-yl)-1H-[1,2,3]triazolo[4,5-b]pyrazin-1-yl)methyl)morpholine
CID 118364799
US9884868, Example 263''
CID 122510592
US10336761, Example 25
CID 126484154
US10336761, Example 40
CID 135262291
US10703755, Example 60
CID 138700965

Frequently Asked Questions

What is the IUPAC name of 6-[6-(3,3-difluorobutan-2-yloxy)-5-fluoro-3-pyridinyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyrazine;2,2-difluoro-3-methylpentane;6-(6-ethoxy-5-fluoro-3-pyridinyl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyrazine;sulfane?
The IUPAC name of 6-[6-(3,3-difluorobutan-2-yloxy)-5-fluoro-3-pyridinyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyrazine;2,2-difluoro-3-methylpentane;6-(6-ethoxy-5-fluoro-3-pyridinyl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyrazine;sulfane (CID 142362471) is 6-[6-(3,3-difluorobutan-2-yloxy)-5-fluoro-3-pyridinyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyrazine;2,2-difluoro-3-methylpentane;6-(6-ethoxy-5-fluoro-3-pyridinyl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyrazine;sulfane.
What is the SMILES notation for 6-[6-(3,3-difluorobutan-2-yloxy)-5-fluoro-3-pyridinyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyrazine;2,2-difluoro-3-methylpentane;6-(6-ethoxy-5-fluoro-3-pyridinyl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyrazine;sulfane?
The canonical SMILES for 6-[6-(3,3-difluorobutan-2-yloxy)-5-fluoro-3-pyridinyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyrazine;2,2-difluoro-3-methylpentane;6-(6-ethoxy-5-fluoro-3-pyridinyl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyrazine;sulfane is CC(Oc1ncc(-c2cn3c(C(F)(F)F)nnc3cn2)cc1F)C(C)(F)F.CCC(C)C(C)(F)F.CCOc1ncc(-c2cn3c(C(F)(F)F)nnc3cn2)cc1F.S.
What is the InChIKey of 6-[6-(3,3-difluorobutan-2-yloxy)-5-fluoro-3-pyridinyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyrazine;2,2-difluoro-3-methylpentane;6-(6-ethoxy-5-fluoro-3-pyridinyl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyrazine;sulfane?
The InChIKey is LRFHZCDEFFTVOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F6N5O.C13H9F4N5O.C6H12F2.H2S/c1-7(14(2,17)18)27-12-9(16)3-8(4-23-12)10-6-26-11(5-22-10)24-25-13(26)15(19,20)21;1-2-23-11-8(14)3-7(4-19-11)9-6-22-10(5-18-9)20-21-12(22)13(15,16)17;1-4-5(2)6(3,7)8;/h3-7H,1-2H3;3-6H,2H2,1H3;5H,4H2,1-3H3;1H2.
What are the key properties of 6-[6-(3,3-difluorobutan-2-yloxy)-5-fluoro-3-pyridinyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyrazine;2,2-difluoro-3-methylpentane;6-(6-ethoxy-5-fluoro-3-pyridinyl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyrazine;sulfane?
6-[6-(3,3-difluorobutan-2-yloxy)-5-fluoro-3-pyridinyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyrazine;2,2-difluoro-3-methylpentane;6-(6-ethoxy-5-fluoro-3-pyridinyl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyrazine;sulfane has a molecular weight of 874.76 g/mol, XLogP of 9.31, 9 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[6-(3,3-difluorobutan-2-yloxy)-5-fluoro-3-pyridinyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyrazine;2,2-difluoro-3-methylpentane;6-(6-ethoxy-5-fluoro-3-pyridinyl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyrazine;sulfane is sourced from PubChem (CID 142362471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).