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

C25H26F9N3O7S — CID 155865776

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

2-[(6-methyl-2-pyridinyl)methyl]-7-(pyridin-2-ylmethoxy)-5-thia-2-azaspiro[3.4]octane;tris(2,2,2-trifluoroacetic acid) (PubChem CID 155865776) has the molecular formula C25H26F9N3O7S and a molecular weight of 683.55 g/mol. Its IUPAC name is 2-[(6-methyl-2-pyridinyl)methyl]-7-(pyridin-2-ylmethoxy)-5-thia-2-azaspiro[3.4]octane;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 2-[(6-methyl-2-pyridinyl)methyl]-7-(pyridin-2-ylmethoxy)-5-thia-2-azaspiro[3.4]octane;tris(2,2,2-trifluoroacetic acid)
• PubChem CID: 155865776
• Molecular Formula: C25H26F9N3O7S
• Molecular Weight: 683.55 g/mol
• Exact Mass: 683.13
• IUPAC Name: 2-[(6-methyl-2-pyridinyl)methyl]-7-(pyridin-2-ylmethoxy)-5-thia-2-azaspiro[3.4]octane;tris(2,2,2-trifluoroacetic acid)
• SMILES: Cc1cccc(CN2CC3(CC(OCc4ccccn4)CS3)C2)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/c1-15-5-4-7-16(21-15)10-22-13-19(14-22)9-18(12-24-19)23-11-17-6-2-3-8-20-17;3*3-2(4,5)1(6)7/h2-8,18H,9-14H2,1H3;3*(H,6,7)
• InChIKey: FZEOSECALRRKOC-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 2-[(6-methyl-2-pyridinyl)methyl]-7-(pyridin-2-ylmethoxy)-5-thia-2-azaspiro[3.4]octane;tris(2,2,2-trifluoroacetic acid)?

The IUPAC name of 2-[(6-methyl-2-pyridinyl)methyl]-7-(pyridin-2-ylmethoxy)-5-thia-2-azaspiro[3.4]octane;tris(2,2,2-trifluoroacetic acid) (CID 155865776) is 2-[(6-methyl-2-pyridinyl)methyl]-7-(pyridin-2-ylmethoxy)-5-thia-2-azaspiro[3.4]octane;tris(2,2,2-trifluoroacetic acid).

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

The canonical SMILES for 2-[(6-methyl-2-pyridinyl)methyl]-7-(pyridin-2-ylmethoxy)-5-thia-2-azaspiro[3.4]octane;tris(2,2,2-trifluoroacetic acid) is Cc1cccc(CN2CC3(CC(OCc4ccccn4)CS3)C2)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 2-[(6-methyl-2-pyridinyl)methyl]-7-(pyridin-2-ylmethoxy)-5-thia-2-azaspiro[3.4]octane;tris(2,2,2-trifluoroacetic acid)?

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

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

2-[(6-methyl-2-pyridinyl)methyl]-7-(pyridin-2-ylmethoxy)-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 2-[(6-methyl-2-pyridinyl)methyl]-7-(pyridin-2-ylmethoxy)-5-thia-2-azaspiro[3.4]octane;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155865776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).