2-[(1-methylpyrazol-4-yl)methyl]-8-[(4-methylpyrimidin-2-yl)oxymethyl]-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;2,2,2-trifluoroacetic acid

C19H24F3N5O5S — CID 155863790

About 2-[(1-methylpyrazol-4-yl)methyl]-8-[(4-methylpyrimidin-2-yl)oxymethyl]-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;2,2,2-trifluoroacetic acid

2-[(1-methylpyrazol-4-yl)methyl]-8-[(4-methylpyrimidin-2-yl)oxymethyl]-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;2,2,2-trifluoroacetic acid (PubChem CID 155863790) has the molecular formula C19H24F3N5O5S and a molecular weight of 491.49 g/mol. Its IUPAC name is 2-[(1-methylpyrazol-4-yl)methyl]-8-[(4-methylpyrimidin-2-yl)oxymethyl]-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 2-[(1-methylpyrazol-4-yl)methyl]-8-[(4-methylpyrimidin-2-yl)oxymethyl]-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;2,2,2-trifluoroacetic acid
• PubChem CID: 155863790
• Molecular Formula: C19H24F3N5O5S
• Molecular Weight: 491.49 g/mol
• Exact Mass: 491.15
• IUPAC Name: 2-[(1-methylpyrazol-4-yl)methyl]-8-[(4-methylpyrimidin-2-yl)oxymethyl]-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;2,2,2-trifluoroacetic acid
• SMILES: Cc1ccnc(OCC2CCS(=O)(=O)C23CN(Cc2cnn(C)c2)C3)n1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C17H23N5O3S.C2HF3O2/c1-13-3-5-18-16(20-13)25-10-15-4-6-26(23,24)17(15)11-22(12-17)9-14-7-19-21(2)8-14;3-2(4,5)1(6)7/h3,5,7-8,15H,4,6,9-12H2,1-2H3;(H,6,7)
• InChIKey: RIEASRWUVMHHSE-UHFFFAOYSA-N
• XLogP: 1.22
• TPSA: 127.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.49
LogP ≤ 5	1.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[(1-methylpyrazol-4-yl)methyl]-8-[(4-methylpyrimidin-2-yl)oxymethyl]-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;2,2,2-trifluoroacetic acid?

The IUPAC name of 2-[(1-methylpyrazol-4-yl)methyl]-8-[(4-methylpyrimidin-2-yl)oxymethyl]-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;2,2,2-trifluoroacetic acid (CID 155863790) is 2-[(1-methylpyrazol-4-yl)methyl]-8-[(4-methylpyrimidin-2-yl)oxymethyl]-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 2-[(1-methylpyrazol-4-yl)methyl]-8-[(4-methylpyrimidin-2-yl)oxymethyl]-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;2,2,2-trifluoroacetic acid?

The canonical SMILES for 2-[(1-methylpyrazol-4-yl)methyl]-8-[(4-methylpyrimidin-2-yl)oxymethyl]-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;2,2,2-trifluoroacetic acid is Cc1ccnc(OCC2CCS(=O)(=O)C23CN(Cc2cnn(C)c2)C3)n1.O=C(O)C(F)(F)F.

What is the InChIKey of 2-[(1-methylpyrazol-4-yl)methyl]-8-[(4-methylpyrimidin-2-yl)oxymethyl]-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;2,2,2-trifluoroacetic acid?

The InChIKey is RIEASRWUVMHHSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O3S.C2HF3O2/c1-13-3-5-18-16(20-13)25-10-15-4-6-26(23,24)17(15)11-22(12-17)9-14-7-19-21(2)8-14;3-2(4,5)1(6)7/h3,5,7-8,15H,4,6,9-12H2,1-2H3;(H,6,7).

What are the key properties of 2-[(1-methylpyrazol-4-yl)methyl]-8-[(4-methylpyrimidin-2-yl)oxymethyl]-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;2,2,2-trifluoroacetic acid?

2-[(1-methylpyrazol-4-yl)methyl]-8-[(4-methylpyrimidin-2-yl)oxymethyl]-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;2,2,2-trifluoroacetic acid has a molecular weight of 491.49 g/mol, XLogP of 1.22, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1-methylpyrazol-4-yl)methyl]-8-[(4-methylpyrimidin-2-yl)oxymethyl]-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155863790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).