3-(1,1-difluoroethyl)-6-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyrazine;6-[5-fluoro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-3-(4-methylphenoxy)-[1,2,4]triazolo[4,3-a]pyrazine

C33H23F9N10O3 — CID 159041773

About 3-(1,1-difluoroethyl)-6-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyrazine;6-[5-fluoro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-3-(4-methylphenoxy)-[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;6-[5-fluoro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-3-(4-methylphenoxy)-[1,2,4]triazolo[4,3-a]pyrazine (PubChem CID 159041773) has the molecular formula C33H23F9N10O3 and a molecular weight of 778.60 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;6-[5-fluoro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-3-(4-methylphenoxy)-[1,2,4]triazolo[4,3-a]pyrazine.

Molecular Properties

• Compound Name: 3-(1,1-difluoroethyl)-6-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyrazine;6-[5-fluoro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-3-(4-methylphenoxy)-[1,2,4]triazolo[4,3-a]pyrazine
• PubChem CID: 159041773
• Molecular Formula: C33H23F9N10O3
• Molecular Weight: 778.60 g/mol
• Exact Mass: 778.18
• IUPAC Name: 3-(1,1-difluoroethyl)-6-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyrazine;6-[5-fluoro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-3-(4-methylphenoxy)-[1,2,4]triazolo[4,3-a]pyrazine
• SMILES: CC(F)(F)c1nnc2cnc(-c3ccc(OCC(F)(F)F)nc3)cn12.Cc1ccc(Oc2nnc3cnc(-c4cnc(OCC(F)(F)F)c(F)c4)cn23)cc1
• InChI: InChI=1S/C19H13F4N5O2.C14H10F5N5O/c1-11-2-4-13(5-3-11)30-18-27-26-16-8-24-15(9-28(16)18)12-6-14(20)17(25-7-12)29-10-19(21,22)23;1-13(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/h2-9H,10H2,1H3;2-6H,7H2,1H3
• InChIKey: JWDMEDXXONKDBN-UHFFFAOYSA-N
• XLogP: 7.61
• TPSA: 139.63 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	778.60
LogP ≤ 5	7.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

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;6-[5-fluoro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-3-(4-methylphenoxy)-[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;6-[5-fluoro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-3-(4-methylphenoxy)-[1,2,4]triazolo[4,3-a]pyrazine (CID 159041773) is 3-(1,1-difluoroethyl)-6-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyrazine;6-[5-fluoro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-3-(4-methylphenoxy)-[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;6-[5-fluoro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-3-(4-methylphenoxy)-[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;6-[5-fluoro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-3-(4-methylphenoxy)-[1,2,4]triazolo[4,3-a]pyrazine is CC(F)(F)c1nnc2cnc(-c3ccc(OCC(F)(F)F)nc3)cn12.Cc1ccc(Oc2nnc3cnc(-c4cnc(OCC(F)(F)F)c(F)c4)cn23)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;6-[5-fluoro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-3-(4-methylphenoxy)-[1,2,4]triazolo[4,3-a]pyrazine?

The InChIKey is JWDMEDXXONKDBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F4N5O2.C14H10F5N5O/c1-11-2-4-13(5-3-11)30-18-27-26-16-8-24-15(9-28(16)18)12-6-14(20)17(25-7-12)29-10-19(21,22)23;1-13(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/h2-9H,10H2,1H3;2-6H,7H2,1H3.

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;6-[5-fluoro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-3-(4-methylphenoxy)-[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;6-[5-fluoro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-3-(4-methylphenoxy)-[1,2,4]triazolo[4,3-a]pyrazine has a molecular weight of 778.60 g/mol, XLogP of 7.61, 9 rotatable bonds, 0 hydrogen bond donors, and 13 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;6-[5-fluoro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-3-(4-methylphenoxy)-[1,2,4]triazolo[4,3-a]pyrazine is sourced from PubChem (CID 159041773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).