[5,5-dioxo-8-(pyrimidin-2-yloxymethyl)-5λ6-thia-2-azaspiro[3.4]octan-2-yl]-pyridin-3-ylmethanone;2,2,2-trifluoroacetic acid

C19H19F3N4O6S — CID 155851376

About [5,5-dioxo-8-(pyrimidin-2-yloxymethyl)-5λ6-thia-2-azaspiro[3.4]octan-2-yl]-pyridin-3-ylmethanone;2,2,2-trifluoroacetic acid

[5,5-dioxo-8-(pyrimidin-2-yloxymethyl)-5λ6-thia-2-azaspiro[3.4]octan-2-yl]-pyridin-3-ylmethanone;2,2,2-trifluoroacetic acid (PubChem CID 155851376) has the molecular formula C19H19F3N4O6S and a molecular weight of 488.44 g/mol. Its IUPAC name is [5,5-dioxo-8-(pyrimidin-2-yloxymethyl)-5λ6-thia-2-azaspiro[3.4]octan-2-yl]-pyridin-3-ylmethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: [5,5-dioxo-8-(pyrimidin-2-yloxymethyl)-5λ6-thia-2-azaspiro[3.4]octan-2-yl]-pyridin-3-ylmethanone;2,2,2-trifluoroacetic acid
• PubChem CID: 155851376
• Molecular Formula: C19H19F3N4O6S
• Molecular Weight: 488.44 g/mol
• Exact Mass: 488.10
• IUPAC Name: [5,5-dioxo-8-(pyrimidin-2-yloxymethyl)-5λ6-thia-2-azaspiro[3.4]octan-2-yl]-pyridin-3-ylmethanone;2,2,2-trifluoroacetic acid
• SMILES: O=C(O)C(F)(F)F.O=C(c1cccnc1)N1CC2(C1)C(COc1ncccn1)CCS2(=O)=O
• InChI: InChI=1S/C17H18N4O4S.C2HF3O2/c22-15(13-3-1-5-18-9-13)21-11-17(12-21)14(4-8-26(17,23)24)10-25-16-19-6-2-7-20-16;3-2(4,5)1(6)7/h1-3,5-7,9,14H,4,8,10-12H2;(H,6,7)
• InChIKey: CUOACYSDCATGAH-UHFFFAOYSA-N
• XLogP: 1.21
• TPSA: 139.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	488.44
LogP ≤ 5	1.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [5,5-dioxo-8-(pyrimidin-2-yloxymethyl)-5λ6-thia-2-azaspiro[3.4]octan-2-yl]-pyridin-3-ylmethanone;2,2,2-trifluoroacetic acid?

The IUPAC name of [5,5-dioxo-8-(pyrimidin-2-yloxymethyl)-5λ6-thia-2-azaspiro[3.4]octan-2-yl]-pyridin-3-ylmethanone;2,2,2-trifluoroacetic acid (CID 155851376) is [5,5-dioxo-8-(pyrimidin-2-yloxymethyl)-5λ6-thia-2-azaspiro[3.4]octan-2-yl]-pyridin-3-ylmethanone;2,2,2-trifluoroacetic acid.

What is the SMILES notation for [5,5-dioxo-8-(pyrimidin-2-yloxymethyl)-5λ6-thia-2-azaspiro[3.4]octan-2-yl]-pyridin-3-ylmethanone;2,2,2-trifluoroacetic acid?

The canonical SMILES for [5,5-dioxo-8-(pyrimidin-2-yloxymethyl)-5λ6-thia-2-azaspiro[3.4]octan-2-yl]-pyridin-3-ylmethanone;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(c1cccnc1)N1CC2(C1)C(COc1ncccn1)CCS2(=O)=O.

What is the InChIKey of [5,5-dioxo-8-(pyrimidin-2-yloxymethyl)-5λ6-thia-2-azaspiro[3.4]octan-2-yl]-pyridin-3-ylmethanone;2,2,2-trifluoroacetic acid?

The InChIKey is CUOACYSDCATGAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O4S.C2HF3O2/c22-15(13-3-1-5-18-9-13)21-11-17(12-21)14(4-8-26(17,23)24)10-25-16-19-6-2-7-20-16;3-2(4,5)1(6)7/h1-3,5-7,9,14H,4,8,10-12H2;(H,6,7).

What are the key properties of [5,5-dioxo-8-(pyrimidin-2-yloxymethyl)-5λ6-thia-2-azaspiro[3.4]octan-2-yl]-pyridin-3-ylmethanone;2,2,2-trifluoroacetic acid?

[5,5-dioxo-8-(pyrimidin-2-yloxymethyl)-5λ6-thia-2-azaspiro[3.4]octan-2-yl]-pyridin-3-ylmethanone;2,2,2-trifluoroacetic acid has a molecular weight of 488.44 g/mol, XLogP of 1.21, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [5,5-dioxo-8-(pyrimidin-2-yloxymethyl)-5λ6-thia-2-azaspiro[3.4]octan-2-yl]-pyridin-3-ylmethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155851376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).