[7-(pyridin-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]-pyrimidin-2-ylmethanone;2,2,2-trifluoroacetic acid

C19H19F3N4O4S — CID 155828262

About [7-(pyridin-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]-pyrimidin-2-ylmethanone;2,2,2-trifluoroacetic acid

[7-(pyridin-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]-pyrimidin-2-ylmethanone;2,2,2-trifluoroacetic acid (PubChem CID 155828262) has the molecular formula C19H19F3N4O4S and a molecular weight of 456.45 g/mol. Its IUPAC name is [7-(pyridin-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]-pyrimidin-2-ylmethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: [7-(pyridin-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]-pyrimidin-2-ylmethanone;2,2,2-trifluoroacetic acid
• PubChem CID: 155828262
• Molecular Formula: C19H19F3N4O4S
• Molecular Weight: 456.45 g/mol
• Exact Mass: 456.11
• IUPAC Name: [7-(pyridin-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]-pyrimidin-2-ylmethanone;2,2,2-trifluoroacetic acid
• SMILES: O=C(O)C(F)(F)F.O=C(c1ncccn1)N1CC2(CC(OCc3ccncc3)CS2)C1
• InChI: InChI=1S/C17H18N4O2S.C2HF3O2/c22-16(15-19-4-1-5-20-15)21-11-17(12-21)8-14(10-24-17)23-9-13-2-6-18-7-3-13;3-2(4,5)1(6)7/h1-7,14H,8-12H2;(H,6,7)
• InChIKey: OKHOIASRBIFUMG-UHFFFAOYSA-N
• XLogP: 2.42
• TPSA: 105.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	456.45
LogP ≤ 5	2.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [7-(pyridin-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]-pyrimidin-2-ylmethanone;2,2,2-trifluoroacetic acid?

The IUPAC name of [7-(pyridin-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]-pyrimidin-2-ylmethanone;2,2,2-trifluoroacetic acid (CID 155828262) is [7-(pyridin-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]-pyrimidin-2-ylmethanone;2,2,2-trifluoroacetic acid.

What is the SMILES notation for [7-(pyridin-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]-pyrimidin-2-ylmethanone;2,2,2-trifluoroacetic acid?

The canonical SMILES for [7-(pyridin-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]-pyrimidin-2-ylmethanone;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(c1ncccn1)N1CC2(CC(OCc3ccncc3)CS2)C1.

What is the InChIKey of [7-(pyridin-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]-pyrimidin-2-ylmethanone;2,2,2-trifluoroacetic acid?

The InChIKey is OKHOIASRBIFUMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O2S.C2HF3O2/c22-16(15-19-4-1-5-20-15)21-11-17(12-21)8-14(10-24-17)23-9-13-2-6-18-7-3-13;3-2(4,5)1(6)7/h1-7,14H,8-12H2;(H,6,7).

What are the key properties of [7-(pyridin-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]-pyrimidin-2-ylmethanone;2,2,2-trifluoroacetic acid?

[7-(pyridin-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]-pyrimidin-2-ylmethanone;2,2,2-trifluoroacetic acid has a molecular weight of 456.45 g/mol, XLogP of 2.42, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [7-(pyridin-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]-pyrimidin-2-ylmethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155828262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).