2-methyl-1-(7-pyridin-2-yloxy-5-thia-2-azaspiro[3.4]octan-2-yl)propan-1-one;2,2,2-trifluoroacetic acid

C17H21F3N2O4S — CID 155859941

About 2-methyl-1-(7-pyridin-2-yloxy-5-thia-2-azaspiro[3.4]octan-2-yl)propan-1-one;2,2,2-trifluoroacetic acid

2-methyl-1-(7-pyridin-2-yloxy-5-thia-2-azaspiro[3.4]octan-2-yl)propan-1-one;2,2,2-trifluoroacetic acid (PubChem CID 155859941) has the molecular formula C17H21F3N2O4S and a molecular weight of 406.43 g/mol. Its IUPAC name is 2-methyl-1-(7-pyridin-2-yloxy-5-thia-2-azaspiro[3.4]octan-2-yl)propan-1-one;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 2-methyl-1-(7-pyridin-2-yloxy-5-thia-2-azaspiro[3.4]octan-2-yl)propan-1-one;2,2,2-trifluoroacetic acid
• PubChem CID: 155859941
• Molecular Formula: C17H21F3N2O4S
• Molecular Weight: 406.43 g/mol
• Exact Mass: 406.12
• IUPAC Name: 2-methyl-1-(7-pyridin-2-yloxy-5-thia-2-azaspiro[3.4]octan-2-yl)propan-1-one;2,2,2-trifluoroacetic acid
• SMILES: CC(C)C(=O)N1CC2(CC(Oc3ccccn3)CS2)C1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C15H20N2O2S.C2HF3O2/c1-11(2)14(18)17-9-15(10-17)7-12(8-20-15)19-13-5-3-4-6-16-13;3-2(4,5)1(6)7/h3-6,11-12H,7-10H2,1-2H3;(H,6,7)
• InChIKey: QSHBGZHRAGRVGE-UHFFFAOYSA-N
• XLogP: 2.84
• TPSA: 79.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	406.43
LogP ≤ 5	2.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(7-pyridin-2-yloxy-5-thia-2-azaspiro[3.4]octan-2-yl)propan-1-one;2,2,2-trifluoroacetic acid?

The IUPAC name of 2-methyl-1-(7-pyridin-2-yloxy-5-thia-2-azaspiro[3.4]octan-2-yl)propan-1-one;2,2,2-trifluoroacetic acid (CID 155859941) is 2-methyl-1-(7-pyridin-2-yloxy-5-thia-2-azaspiro[3.4]octan-2-yl)propan-1-one;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 2-methyl-1-(7-pyridin-2-yloxy-5-thia-2-azaspiro[3.4]octan-2-yl)propan-1-one;2,2,2-trifluoroacetic acid?

The canonical SMILES for 2-methyl-1-(7-pyridin-2-yloxy-5-thia-2-azaspiro[3.4]octan-2-yl)propan-1-one;2,2,2-trifluoroacetic acid is CC(C)C(=O)N1CC2(CC(Oc3ccccn3)CS2)C1.O=C(O)C(F)(F)F.

What is the InChIKey of 2-methyl-1-(7-pyridin-2-yloxy-5-thia-2-azaspiro[3.4]octan-2-yl)propan-1-one;2,2,2-trifluoroacetic acid?

The InChIKey is QSHBGZHRAGRVGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O2S.C2HF3O2/c1-11(2)14(18)17-9-15(10-17)7-12(8-20-15)19-13-5-3-4-6-16-13;3-2(4,5)1(6)7/h3-6,11-12H,7-10H2,1-2H3;(H,6,7).

What are the key properties of 2-methyl-1-(7-pyridin-2-yloxy-5-thia-2-azaspiro[3.4]octan-2-yl)propan-1-one;2,2,2-trifluoroacetic acid?

2-methyl-1-(7-pyridin-2-yloxy-5-thia-2-azaspiro[3.4]octan-2-yl)propan-1-one;2,2,2-trifluoroacetic acid has a molecular weight of 406.43 g/mol, XLogP of 2.84, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-1-(7-pyridin-2-yloxy-5-thia-2-azaspiro[3.4]octan-2-yl)propan-1-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155859941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).