pyrazin-2-yl-[8-[2-(pyridin-2-ylmethoxy)ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone;2,2,2-trifluoroacetic acid

C21H23F3N4O5 — CID 155861072

About pyrazin-2-yl-[8-[2-(pyridin-2-ylmethoxy)ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone;2,2,2-trifluoroacetic acid

pyrazin-2-yl-[8-[2-(pyridin-2-ylmethoxy)ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone;2,2,2-trifluoroacetic acid (PubChem CID 155861072) has the molecular formula C21H23F3N4O5 and a molecular weight of 468.43 g/mol. Its IUPAC name is pyrazin-2-yl-[8-[2-(pyridin-2-ylmethoxy)ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: pyrazin-2-yl-[8-[2-(pyridin-2-ylmethoxy)ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone;2,2,2-trifluoroacetic acid
• PubChem CID: 155861072
• Molecular Formula: C21H23F3N4O5
• Molecular Weight: 468.43 g/mol
• Exact Mass: 468.16
• IUPAC Name: pyrazin-2-yl-[8-[2-(pyridin-2-ylmethoxy)ethyl]-5-oxa-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(C1)OCCC2CCOCc1ccccn1
• InChI: InChI=1S/C19H22N4O3.C2HF3O2/c24-18(17-11-20-7-8-22-17)23-13-19(14-23)15(5-10-26-19)4-9-25-12-16-3-1-2-6-21-16;3-2(4,5)1(6)7/h1-3,6-8,11,15H,4-5,9-10,12-14H2;(H,6,7)
• InChIKey: NVCYYRLXIUSAIY-UHFFFAOYSA-N
• XLogP: 2.34
• TPSA: 114.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	468.43
LogP ≤ 5	2.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of pyrazin-2-yl-[8-[2-(pyridin-2-ylmethoxy)ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone;2,2,2-trifluoroacetic acid?

The IUPAC name of pyrazin-2-yl-[8-[2-(pyridin-2-ylmethoxy)ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone;2,2,2-trifluoroacetic acid (CID 155861072) is pyrazin-2-yl-[8-[2-(pyridin-2-ylmethoxy)ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone;2,2,2-trifluoroacetic acid.

What is the SMILES notation for pyrazin-2-yl-[8-[2-(pyridin-2-ylmethoxy)ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone;2,2,2-trifluoroacetic acid?

The canonical SMILES for pyrazin-2-yl-[8-[2-(pyridin-2-ylmethoxy)ethyl]-5-oxa-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(C1)OCCC2CCOCc1ccccn1.

What is the InChIKey of pyrazin-2-yl-[8-[2-(pyridin-2-ylmethoxy)ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone;2,2,2-trifluoroacetic acid?

The InChIKey is NVCYYRLXIUSAIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O3.C2HF3O2/c24-18(17-11-20-7-8-22-17)23-13-19(14-23)15(5-10-26-19)4-9-25-12-16-3-1-2-6-21-16;3-2(4,5)1(6)7/h1-3,6-8,11,15H,4-5,9-10,12-14H2;(H,6,7).

What are the key properties of pyrazin-2-yl-[8-[2-(pyridin-2-ylmethoxy)ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone;2,2,2-trifluoroacetic acid?

pyrazin-2-yl-[8-[2-(pyridin-2-ylmethoxy)ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone;2,2,2-trifluoroacetic acid has a molecular weight of 468.43 g/mol, XLogP of 2.34, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for pyrazin-2-yl-[8-[2-(pyridin-2-ylmethoxy)ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155861072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).