(2-methoxy-3-pyridinyl)-[7-(pyridin-2-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]methanone;2,2,2-trifluoroacetic acid

C21H22F3N3O5S — CID 171694031

About (2-methoxy-3-pyridinyl)-[7-(pyridin-2-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]methanone;2,2,2-trifluoroacetic acid

(2-methoxy-3-pyridinyl)-[7-(pyridin-2-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]methanone;2,2,2-trifluoroacetic acid (PubChem CID 171694031) has the molecular formula C21H22F3N3O5S and a molecular weight of 485.48 g/mol. Its IUPAC name is (2-methoxy-3-pyridinyl)-[7-(pyridin-2-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: (2-methoxy-3-pyridinyl)-[7-(pyridin-2-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]methanone;2,2,2-trifluoroacetic acid
• PubChem CID: 171694031
• Molecular Formula: C21H22F3N3O5S
• Molecular Weight: 485.48 g/mol
• Exact Mass: 485.12
• IUPAC Name: (2-methoxy-3-pyridinyl)-[7-(pyridin-2-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]methanone;2,2,2-trifluoroacetic acid
• SMILES: COc1ncccc1C(=O)N1CC2(CC(OCc3ccccn3)CS2)C1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C19H21N3O3S.C2HF3O2/c1-24-17-16(6-4-8-21-17)18(23)22-12-19(13-22)9-15(11-26-19)25-10-14-5-2-3-7-20-14;3-2(4,5)1(6)7/h2-8,15H,9-13H2,1H3;(H,6,7)
• InChIKey: BADKDXMHEICWLR-UHFFFAOYSA-N
• XLogP: 3.04
• TPSA: 101.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	485.48
LogP ≤ 5	3.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2-methoxy-3-pyridinyl)-[7-(pyridin-2-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]methanone;2,2,2-trifluoroacetic acid?

The IUPAC name of (2-methoxy-3-pyridinyl)-[7-(pyridin-2-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]methanone;2,2,2-trifluoroacetic acid (CID 171694031) is (2-methoxy-3-pyridinyl)-[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 (2-methoxy-3-pyridinyl)-[7-(pyridin-2-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]methanone;2,2,2-trifluoroacetic acid?

The canonical SMILES for (2-methoxy-3-pyridinyl)-[7-(pyridin-2-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]methanone;2,2,2-trifluoroacetic acid is COc1ncccc1C(=O)N1CC2(CC(OCc3ccccn3)CS2)C1.O=C(O)C(F)(F)F.

What is the InChIKey of (2-methoxy-3-pyridinyl)-[7-(pyridin-2-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]methanone;2,2,2-trifluoroacetic acid?

The InChIKey is BADKDXMHEICWLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O3S.C2HF3O2/c1-24-17-16(6-4-8-21-17)18(23)22-12-19(13-22)9-15(11-26-19)25-10-14-5-2-3-7-20-14;3-2(4,5)1(6)7/h2-8,15H,9-13H2,1H3;(H,6,7).

What are the key properties of (2-methoxy-3-pyridinyl)-[7-(pyridin-2-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]methanone;2,2,2-trifluoroacetic acid?

(2-methoxy-3-pyridinyl)-[7-(pyridin-2-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]methanone;2,2,2-trifluoroacetic acid has a molecular weight of 485.48 g/mol, XLogP of 3.04, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2-methoxy-3-pyridinyl)-[7-(pyridin-2-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171694031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).