3-(1,1-difluoroethyl)-6-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyrazine;ethane;6-[4-(methoxymethyl)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyrazine

C30H27F8N9O2 — CID 142362405

IUPAC3-(1,1-difluoroethyl)-6-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyrazine;ethane;6-[4-(methoxymethyl)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyrazine
SMILESCC.CC(F)(F)c1nnc2cnc(-c3ccc(OCC(F)(F)F)nc3)cn12.COCc1ccc(-c2cn3c(C(F)(F)F)nnc3cn2)cc1
InChIInChI=1S/C14H10F5N5O.C14H11F3N4O.C2H6/c1-13(15,16)12-23-22-10-5-20-9(6-24(10)12)8-2-3-11(21-4-8)25-7-14(17,18)19;1-22-8-9-2-4-10(5-3-9)11-7-21-12(6-18-11)19-20-13(21)14(15,16)17;1-2/h2-6H,7H2,1H3;2-7H,8H2,1H3;1-2H3
InChIKeyUVXDUAWWQZRFHQ-UHFFFAOYSA-N
MW697.59 g/mol
LogP7.22
Rot. Bonds7

About 3-(1,1-difluoroethyl)-6-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyrazine;ethane;6-[4-(methoxymethyl)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyrazine

3-(1,1-difluoroethyl)-6-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyrazine;ethane;6-[4-(methoxymethyl)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyrazine (PubChem CID 142362405) has the molecular formula C30H27F8N9O2 and a molecular weight of 697.59 g/mol. Its IUPAC name is 3-(1,1-difluoroethyl)-6-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyrazine;ethane;6-[4-(methoxymethyl)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyrazine.

Molecular Properties

Compound Name3-(1,1-difluoroethyl)-6-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyrazine;ethane;6-[4-(methoxymethyl)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyrazine
PubChem CID142362405
Molecular FormulaC30H27F8N9O2
Molecular Weight697.59 g/mol
Exact Mass697.22
IUPAC Name3-(1,1-difluoroethyl)-6-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyrazine;ethane;6-[4-(methoxymethyl)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyrazine
SMILESCC.CC(F)(F)c1nnc2cnc(-c3ccc(OCC(F)(F)F)nc3)cn12.COCc1ccc(-c2cn3c(C(F)(F)F)nnc3cn2)cc1
InChIInChI=1S/C14H10F5N5O.C14H11F3N4O.C2H6/c1-13(15,16)12-23-22-10-5-20-9(6-24(10)12)8-2-3-11(21-4-8)25-7-14(17,18)19;1-22-8-9-2-4-10(5-3-9)11-7-21-12(6-18-11)19-20-13(21)14(15,16)17;1-2/h2-6H,7H2,1H3;2-7H,8H2,1H3;1-2H3
InChIKeyUVXDUAWWQZRFHQ-UHFFFAOYSA-N
XLogP7.22
TPSA117.51 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500697.59
LogP ≤ 57.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze 3-(1,1-difluoroethyl)-6-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyrazine;ethane;6-[4-(methoxymethyl)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyrazine with MolForge

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Related Compounds

Ksq-4279
CID 150782011
Methyl substituted pyrazole, 27
CID 23648674
US10399985, Example 36
CID 118288233
US10399985, Example 45
CID 122693993
6-(4-Propan-2-yloxyphenyl)-3-(6-propan-2-yloxy-3-pyridinyl)imidazo[1,2-a]pyridine
CID 134179269
3,6-Bis(4-propan-2-yloxyphenyl)imidazo[1,2-b]pyridazine
CID 134179384
Prax-562
CID 147075611
Lmtk3-IN-1
CID 138454301
US10399985, Example 35
CID 118278137
US10399985, Example 32
CID 118278218
US10399985, Example 38
CID 118288258
N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-7-(6-methoxy-3-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine
CID 57390673

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-a]pyrazine;ethane;6-[4-(methoxymethyl)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyrazine?
The IUPAC name of 3-(1,1-difluoroethyl)-6-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyrazine;ethane;6-[4-(methoxymethyl)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyrazine (CID 142362405) is 3-(1,1-difluoroethyl)-6-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyrazine;ethane;6-[4-(methoxymethyl)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyrazine.
What is the SMILES notation for 3-(1,1-difluoroethyl)-6-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyrazine;ethane;6-[4-(methoxymethyl)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyrazine?
The canonical SMILES for 3-(1,1-difluoroethyl)-6-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyrazine;ethane;6-[4-(methoxymethyl)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyrazine is CC.CC(F)(F)c1nnc2cnc(-c3ccc(OCC(F)(F)F)nc3)cn12.COCc1ccc(-c2cn3c(C(F)(F)F)nnc3cn2)cc1.
What is the InChIKey of 3-(1,1-difluoroethyl)-6-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyrazine;ethane;6-[4-(methoxymethyl)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyrazine?
The InChIKey is UVXDUAWWQZRFHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F5N5O.C14H11F3N4O.C2H6/c1-13(15,16)12-23-22-10-5-20-9(6-24(10)12)8-2-3-11(21-4-8)25-7-14(17,18)19;1-22-8-9-2-4-10(5-3-9)11-7-21-12(6-18-11)19-20-13(21)14(15,16)17;1-2/h2-6H,7H2,1H3;2-7H,8H2,1H3;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-a]pyrazine;ethane;6-[4-(methoxymethyl)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyrazine?
3-(1,1-difluoroethyl)-6-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyrazine;ethane;6-[4-(methoxymethyl)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyrazine has a molecular weight of 697.59 g/mol, XLogP of 7.22, 7 rotatable bonds, 0 hydrogen bond donors, and 11 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-a]pyrazine;ethane;6-[4-(methoxymethyl)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyrazine is sourced from PubChem (CID 142362405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).