3-[chloro(difluoro)methyl]-6-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyrazine;3-[ethoxy(difluoro)methyl]-6-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyrazine;methane

C30H27ClF10N10O3 — CID 157360486

IUPAC3-[chloro(difluoro)methyl]-6-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyrazine;3-[ethoxy(difluoro)methyl]-6-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyrazine;methane
SMILESC.C.CCOC(F)(F)c1nnc2cnc(-c3ccc(OCC(F)(F)F)nc3)cn12.FC(F)(F)COc1ccc(-c2cn3c(C(F)(F)Cl)nnc3cn2)cn1
InChIInChI=1S/C15H12F5N5O2.C13H7ClF5N5O.2CH4/c1-2-27-15(19,20)13-24-23-11-6-21-10(7-25(11)13)9-3-4-12(22-5-9)26-8-14(16,17)18;14-13(18,19)11-23-22-9-4-20-8(5-24(9)11)7-1-2-10(21-3-7)25-6-12(15,16)17;;/h3-7H,2,8H2,1H3;1-5H,6H2;2*1H4
InChIKeyBIOSNSRNERHCRM-UHFFFAOYSA-N
MW801.05 g/mol
LogP7.90
Rot. Bonds10

About 3-[chloro(difluoro)methyl]-6-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyrazine;3-[ethoxy(difluoro)methyl]-6-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyrazine;methane

3-[chloro(difluoro)methyl]-6-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyrazine;3-[ethoxy(difluoro)methyl]-6-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyrazine;methane (PubChem CID 157360486) has the molecular formula C30H27ClF10N10O3 and a molecular weight of 801.05 g/mol. Its IUPAC name is 3-[chloro(difluoro)methyl]-6-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyrazine;3-[ethoxy(difluoro)methyl]-6-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyrazine;methane.

Molecular Properties

Compound Name3-[chloro(difluoro)methyl]-6-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyrazine;3-[ethoxy(difluoro)methyl]-6-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyrazine;methane
PubChem CID157360486
Molecular FormulaC30H27ClF10N10O3
Molecular Weight801.05 g/mol
Exact Mass800.18
IUPAC Name3-[chloro(difluoro)methyl]-6-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyrazine;3-[ethoxy(difluoro)methyl]-6-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyrazine;methane
SMILESC.C.CCOC(F)(F)c1nnc2cnc(-c3ccc(OCC(F)(F)F)nc3)cn12.FC(F)(F)COc1ccc(-c2cn3c(C(F)(F)Cl)nnc3cn2)cn1
InChIInChI=1S/C15H12F5N5O2.C13H7ClF5N5O.2CH4/c1-2-27-15(19,20)13-24-23-11-6-21-10(7-25(11)13)9-3-4-12(22-5-9)26-8-14(16,17)18;14-13(18,19)11-23-22-9-4-20-8(5-24(9)11)7-1-2-10(21-3-7)25-6-12(15,16)17;;/h3-7H,2,8H2,1H3;1-5H,6H2;2*1H4
InChIKeyBIOSNSRNERHCRM-UHFFFAOYSA-N
XLogP7.90
TPSA139.63 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500801.05
LogP ≤ 57.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 3-[chloro(difluoro)methyl]-6-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyrazine;3-[ethoxy(difluoro)methyl]-6-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyrazine;methane with MolForge

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Related Compounds

Methyl substituted pyrazole, 27
CID 23648674
US10399985, Example 36
CID 118288233
US10399985, Example 45
CID 122693993
Prax-562
CID 147075611
US10399985, Example 35
CID 118278137
US10399985, Example 32
CID 118278218
US10399985, Example 34
CID 118278242
US10399985, Example 38
CID 118288258
7-(2-fluorophenyl)-2-((2-methyl-2H-1,2,4-triazol-3-yl)methoxy)-3-(pyridin-4-yl)pyrazolo[1,5-d][1,2,4]triazine
CID 44413420
3-[6-(2-Methoxyethoxy)-3-pyridinyl]-2-methyl-8-pyridin-4-ylimidazo[1,2-b]pyridazine
CID 52932517
4-[3-[6-(2-Methoxyethoxy)-3-pyridinyl]-2-methylimidazo[1,2-a]pyrazin-8-yl]morpholine
CID 53380383
4-[2-Methyl-3-(6-propan-2-yloxy-3-pyridinyl)imidazo[1,2-a]pyrazin-8-yl]morpholine
CID 71139180

Frequently Asked Questions

What is the IUPAC name of 3-[chloro(difluoro)methyl]-6-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyrazine;3-[ethoxy(difluoro)methyl]-6-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyrazine;methane?
The IUPAC name of 3-[chloro(difluoro)methyl]-6-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyrazine;3-[ethoxy(difluoro)methyl]-6-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyrazine;methane (CID 157360486) is 3-[chloro(difluoro)methyl]-6-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyrazine;3-[ethoxy(difluoro)methyl]-6-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyrazine;methane.
What is the SMILES notation for 3-[chloro(difluoro)methyl]-6-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyrazine;3-[ethoxy(difluoro)methyl]-6-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyrazine;methane?
The canonical SMILES for 3-[chloro(difluoro)methyl]-6-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyrazine;3-[ethoxy(difluoro)methyl]-6-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyrazine;methane is C.C.CCOC(F)(F)c1nnc2cnc(-c3ccc(OCC(F)(F)F)nc3)cn12.FC(F)(F)COc1ccc(-c2cn3c(C(F)(F)Cl)nnc3cn2)cn1.
What is the InChIKey of 3-[chloro(difluoro)methyl]-6-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyrazine;3-[ethoxy(difluoro)methyl]-6-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyrazine;methane?
The InChIKey is BIOSNSRNERHCRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F5N5O2.C13H7ClF5N5O.2CH4/c1-2-27-15(19,20)13-24-23-11-6-21-10(7-25(11)13)9-3-4-12(22-5-9)26-8-14(16,17)18;14-13(18,19)11-23-22-9-4-20-8(5-24(9)11)7-1-2-10(21-3-7)25-6-12(15,16)17;;/h3-7H,2,8H2,1H3;1-5H,6H2;2*1H4.
What are the key properties of 3-[chloro(difluoro)methyl]-6-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyrazine;3-[ethoxy(difluoro)methyl]-6-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyrazine;methane?
3-[chloro(difluoro)methyl]-6-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyrazine;3-[ethoxy(difluoro)methyl]-6-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyrazine;methane has a molecular weight of 801.05 g/mol, XLogP of 7.90, 10 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[chloro(difluoro)methyl]-6-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyrazine;3-[ethoxy(difluoro)methyl]-6-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyrazine;methane is sourced from PubChem (CID 157360486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).