2-cyclopropyl-1-[7-[(6-methyl-2-pyridinyl)methoxy]-5-thia-2-azaspiro[3.4]octan-2-yl]ethanone;2,2,2-trifluoroacetic acid

C20H25F3N2O4S — CID 155868879

About 2-cyclopropyl-1-[7-[(6-methyl-2-pyridinyl)methoxy]-5-thia-2-azaspiro[3.4]octan-2-yl]ethanone;2,2,2-trifluoroacetic acid

2-cyclopropyl-1-[7-[(6-methyl-2-pyridinyl)methoxy]-5-thia-2-azaspiro[3.4]octan-2-yl]ethanone;2,2,2-trifluoroacetic acid (PubChem CID 155868879) has the molecular formula C20H25F3N2O4S and a molecular weight of 446.49 g/mol. Its IUPAC name is 2-cyclopropyl-1-[7-[(6-methyl-2-pyridinyl)methoxy]-5-thia-2-azaspiro[3.4]octan-2-yl]ethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 2-cyclopropyl-1-[7-[(6-methyl-2-pyridinyl)methoxy]-5-thia-2-azaspiro[3.4]octan-2-yl]ethanone;2,2,2-trifluoroacetic acid
• PubChem CID: 155868879
• Molecular Formula: C20H25F3N2O4S
• Molecular Weight: 446.49 g/mol
• Exact Mass: 446.15
• IUPAC Name: 2-cyclopropyl-1-[7-[(6-methyl-2-pyridinyl)methoxy]-5-thia-2-azaspiro[3.4]octan-2-yl]ethanone;2,2,2-trifluoroacetic acid
• SMILES: Cc1cccc(COC2CSC3(C2)CN(C(=O)CC2CC2)C3)n1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C18H24N2O2S.C2HF3O2/c1-13-3-2-4-15(19-13)9-22-16-8-18(23-10-16)11-20(12-18)17(21)7-14-5-6-14;3-2(4,5)1(6)7/h2-4,14,16H,5-12H2,1H3;(H,6,7)
• InChIKey: IMRUEKUNRUFHBF-UHFFFAOYSA-N
• XLogP: 3.43
• TPSA: 79.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.49
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-1-[7-[(6-methyl-2-pyridinyl)methoxy]-5-thia-2-azaspiro[3.4]octan-2-yl]ethanone;2,2,2-trifluoroacetic acid?

The IUPAC name of 2-cyclopropyl-1-[7-[(6-methyl-2-pyridinyl)methoxy]-5-thia-2-azaspiro[3.4]octan-2-yl]ethanone;2,2,2-trifluoroacetic acid (CID 155868879) is 2-cyclopropyl-1-[7-[(6-methyl-2-pyridinyl)methoxy]-5-thia-2-azaspiro[3.4]octan-2-yl]ethanone;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 2-cyclopropyl-1-[7-[(6-methyl-2-pyridinyl)methoxy]-5-thia-2-azaspiro[3.4]octan-2-yl]ethanone;2,2,2-trifluoroacetic acid?

The canonical SMILES for 2-cyclopropyl-1-[7-[(6-methyl-2-pyridinyl)methoxy]-5-thia-2-azaspiro[3.4]octan-2-yl]ethanone;2,2,2-trifluoroacetic acid is Cc1cccc(COC2CSC3(C2)CN(C(=O)CC2CC2)C3)n1.O=C(O)C(F)(F)F.

What is the InChIKey of 2-cyclopropyl-1-[7-[(6-methyl-2-pyridinyl)methoxy]-5-thia-2-azaspiro[3.4]octan-2-yl]ethanone;2,2,2-trifluoroacetic acid?

The InChIKey is IMRUEKUNRUFHBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O2S.C2HF3O2/c1-13-3-2-4-15(19-13)9-22-16-8-18(23-10-16)11-20(12-18)17(21)7-14-5-6-14;3-2(4,5)1(6)7/h2-4,14,16H,5-12H2,1H3;(H,6,7).

What are the key properties of 2-cyclopropyl-1-[7-[(6-methyl-2-pyridinyl)methoxy]-5-thia-2-azaspiro[3.4]octan-2-yl]ethanone;2,2,2-trifluoroacetic acid?

2-cyclopropyl-1-[7-[(6-methyl-2-pyridinyl)methoxy]-5-thia-2-azaspiro[3.4]octan-2-yl]ethanone;2,2,2-trifluoroacetic acid has a molecular weight of 446.49 g/mol, XLogP of 3.43, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyclopropyl-1-[7-[(6-methyl-2-pyridinyl)methoxy]-5-thia-2-azaspiro[3.4]octan-2-yl]ethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155868879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).