pyrazin-2-yl-[7-(pyridin-2-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]methanone;2,2,2-trifluoroacetic acid

C19H19F3N4O4S — CID 155866227

About pyrazin-2-yl-[7-(pyridin-2-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]methanone;2,2,2-trifluoroacetic acid

pyrazin-2-yl-[7-(pyridin-2-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]methanone;2,2,2-trifluoroacetic acid (PubChem CID 155866227) has the molecular formula C19H19F3N4O4S and a molecular weight of 456.45 g/mol. Its IUPAC name is pyrazin-2-yl-[7-(pyridin-2-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: pyrazin-2-yl-[7-(pyridin-2-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]methanone;2,2,2-trifluoroacetic acid
• PubChem CID: 155866227
• Molecular Formula: C19H19F3N4O4S
• Molecular Weight: 456.45 g/mol
• Exact Mass: 456.11
• IUPAC Name: pyrazin-2-yl-[7-(pyridin-2-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]methanone;2,2,2-trifluoroacetic acid
• SMILES: O=C(O)C(F)(F)F.O=C(c1cnccn1)N1CC2(CC(OCc3ccccn3)CS2)C1
• InChI: InChI=1S/C17H18N4O2S.C2HF3O2/c22-16(15-8-18-5-6-20-15)21-11-17(12-21)7-14(10-24-17)23-9-13-3-1-2-4-19-13;3-2(4,5)1(6)7/h1-6,8,14H,7,9-12H2;(H,6,7)
• InChIKey: TVZPMQKOFGZDLS-UHFFFAOYSA-N
• XLogP: 2.42
• TPSA: 105.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	456.45
LogP ≤ 5	2.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of pyrazin-2-yl-[7-(pyridin-2-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]methanone;2,2,2-trifluoroacetic acid?

The IUPAC name of pyrazin-2-yl-[7-(pyridin-2-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]methanone;2,2,2-trifluoroacetic acid (CID 155866227) is pyrazin-2-yl-[7-(pyridin-2-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]methanone;2,2,2-trifluoroacetic acid.

What is the SMILES notation for pyrazin-2-yl-[7-(pyridin-2-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]methanone;2,2,2-trifluoroacetic acid?

The canonical SMILES for pyrazin-2-yl-[7-(pyridin-2-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]methanone;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(c1cnccn1)N1CC2(CC(OCc3ccccn3)CS2)C1.

What is the InChIKey of pyrazin-2-yl-[7-(pyridin-2-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]methanone;2,2,2-trifluoroacetic acid?

The InChIKey is TVZPMQKOFGZDLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O2S.C2HF3O2/c22-16(15-8-18-5-6-20-15)21-11-17(12-21)7-14(10-24-17)23-9-13-3-1-2-4-19-13;3-2(4,5)1(6)7/h1-6,8,14H,7,9-12H2;(H,6,7).

What are the key properties of pyrazin-2-yl-[7-(pyridin-2-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]methanone;2,2,2-trifluoroacetic acid?

pyrazin-2-yl-[7-(pyridin-2-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]methanone;2,2,2-trifluoroacetic acid has a molecular weight of 456.45 g/mol, XLogP of 2.42, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for pyrazin-2-yl-[7-(pyridin-2-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155866227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).