7-[(6-methyl-2-pyridinyl)methoxy]-2-(pyridin-4-ylmethyl)-5-thia-2-azaspiro[3.4]octane;tris(2,2,2-trifluoroacetic acid)

C25H26F9N3O7S — CID 155860683

About 7-[(6-methyl-2-pyridinyl)methoxy]-2-(pyridin-4-ylmethyl)-5-thia-2-azaspiro[3.4]octane;tris(2,2,2-trifluoroacetic acid)

7-[(6-methyl-2-pyridinyl)methoxy]-2-(pyridin-4-ylmethyl)-5-thia-2-azaspiro[3.4]octane;tris(2,2,2-trifluoroacetic acid) (PubChem CID 155860683) has the molecular formula C25H26F9N3O7S and a molecular weight of 683.55 g/mol. Its IUPAC name is 7-[(6-methyl-2-pyridinyl)methoxy]-2-(pyridin-4-ylmethyl)-5-thia-2-azaspiro[3.4]octane;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 7-[(6-methyl-2-pyridinyl)methoxy]-2-(pyridin-4-ylmethyl)-5-thia-2-azaspiro[3.4]octane;tris(2,2,2-trifluoroacetic acid)
• PubChem CID: 155860683
• Molecular Formula: C25H26F9N3O7S
• Molecular Weight: 683.55 g/mol
• Exact Mass: 683.13
• IUPAC Name: 7-[(6-methyl-2-pyridinyl)methoxy]-2-(pyridin-4-ylmethyl)-5-thia-2-azaspiro[3.4]octane;tris(2,2,2-trifluoroacetic acid)
• SMILES: Cc1cccc(COC2CSC3(C2)CN(Cc2ccncc2)C3)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C19H23N3OS.3C2HF3O2/c1-15-3-2-4-17(21-15)11-23-18-9-19(24-12-18)13-22(14-19)10-16-5-7-20-8-6-16;3*3-2(4,5)1(6)7/h2-8,18H,9-14H2,1H3;3*(H,6,7)
• InChIKey: MSNPBBKLHOBSEA-UHFFFAOYSA-N
• XLogP: 4.96
• TPSA: 150.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	683.55
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 7-[(6-methyl-2-pyridinyl)methoxy]-2-(pyridin-4-ylmethyl)-5-thia-2-azaspiro[3.4]octane;tris(2,2,2-trifluoroacetic acid)?

The IUPAC name of 7-[(6-methyl-2-pyridinyl)methoxy]-2-(pyridin-4-ylmethyl)-5-thia-2-azaspiro[3.4]octane;tris(2,2,2-trifluoroacetic acid) (CID 155860683) is 7-[(6-methyl-2-pyridinyl)methoxy]-2-(pyridin-4-ylmethyl)-5-thia-2-azaspiro[3.4]octane;tris(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 7-[(6-methyl-2-pyridinyl)methoxy]-2-(pyridin-4-ylmethyl)-5-thia-2-azaspiro[3.4]octane;tris(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 7-[(6-methyl-2-pyridinyl)methoxy]-2-(pyridin-4-ylmethyl)-5-thia-2-azaspiro[3.4]octane;tris(2,2,2-trifluoroacetic acid) is Cc1cccc(COC2CSC3(C2)CN(Cc2ccncc2)C3)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 7-[(6-methyl-2-pyridinyl)methoxy]-2-(pyridin-4-ylmethyl)-5-thia-2-azaspiro[3.4]octane;tris(2,2,2-trifluoroacetic acid)?

The InChIKey is MSNPBBKLHOBSEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3OS.3C2HF3O2/c1-15-3-2-4-17(21-15)11-23-18-9-19(24-12-18)13-22(14-19)10-16-5-7-20-8-6-16;3*3-2(4,5)1(6)7/h2-8,18H,9-14H2,1H3;3*(H,6,7).

What are the key properties of 7-[(6-methyl-2-pyridinyl)methoxy]-2-(pyridin-4-ylmethyl)-5-thia-2-azaspiro[3.4]octane;tris(2,2,2-trifluoroacetic acid)?

7-[(6-methyl-2-pyridinyl)methoxy]-2-(pyridin-4-ylmethyl)-5-thia-2-azaspiro[3.4]octane;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 683.55 g/mol, XLogP of 4.96, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(6-methyl-2-pyridinyl)methoxy]-2-(pyridin-4-ylmethyl)-5-thia-2-azaspiro[3.4]octane;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155860683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).