[1-(2-methoxyethyl)pyrazol-3-yl]-[7-[(6-methyl-2-pyridinyl)methoxy]-5-thia-2-azaspiro[3.4]octan-2-yl]methanone;2,2,2-trifluoroacetic acid

C22H27F3N4O5S — CID 155862347

About [1-(2-methoxyethyl)pyrazol-3-yl]-[7-[(6-methyl-2-pyridinyl)methoxy]-5-thia-2-azaspiro[3.4]octan-2-yl]methanone;2,2,2-trifluoroacetic acid

[1-(2-methoxyethyl)pyrazol-3-yl]-[7-[(6-methyl-2-pyridinyl)methoxy]-5-thia-2-azaspiro[3.4]octan-2-yl]methanone;2,2,2-trifluoroacetic acid (PubChem CID 155862347) has the molecular formula C22H27F3N4O5S and a molecular weight of 516.54 g/mol. Its IUPAC name is [1-(2-methoxyethyl)pyrazol-3-yl]-[7-[(6-methyl-2-pyridinyl)methoxy]-5-thia-2-azaspiro[3.4]octan-2-yl]methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: [1-(2-methoxyethyl)pyrazol-3-yl]-[7-[(6-methyl-2-pyridinyl)methoxy]-5-thia-2-azaspiro[3.4]octan-2-yl]methanone;2,2,2-trifluoroacetic acid
• PubChem CID: 155862347
• Molecular Formula: C22H27F3N4O5S
• Molecular Weight: 516.54 g/mol
• Exact Mass: 516.17
• IUPAC Name: [1-(2-methoxyethyl)pyrazol-3-yl]-[7-[(6-methyl-2-pyridinyl)methoxy]-5-thia-2-azaspiro[3.4]octan-2-yl]methanone;2,2,2-trifluoroacetic acid
• SMILES: COCCn1ccc(C(=O)N2CC3(CC(OCc4cccc(C)n4)CS3)C2)n1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C20H26N4O3S.C2HF3O2/c1-15-4-3-5-16(21-15)11-27-17-10-20(28-12-17)13-23(14-20)19(25)18-6-7-24(22-18)8-9-26-2;3-2(4,5)1(6)7/h3-7,17H,8-14H2,1-2H3;(H,6,7)
• InChIKey: OZQWJZKRQIWFQU-UHFFFAOYSA-N
• XLogP: 2.78
• TPSA: 106.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.54
LogP ≤ 5	2.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [1-(2-methoxyethyl)pyrazol-3-yl]-[7-[(6-methyl-2-pyridinyl)methoxy]-5-thia-2-azaspiro[3.4]octan-2-yl]methanone;2,2,2-trifluoroacetic acid?

The IUPAC name of [1-(2-methoxyethyl)pyrazol-3-yl]-[7-[(6-methyl-2-pyridinyl)methoxy]-5-thia-2-azaspiro[3.4]octan-2-yl]methanone;2,2,2-trifluoroacetic acid (CID 155862347) is [1-(2-methoxyethyl)pyrazol-3-yl]-[7-[(6-methyl-2-pyridinyl)methoxy]-5-thia-2-azaspiro[3.4]octan-2-yl]methanone;2,2,2-trifluoroacetic acid.

What is the SMILES notation for [1-(2-methoxyethyl)pyrazol-3-yl]-[7-[(6-methyl-2-pyridinyl)methoxy]-5-thia-2-azaspiro[3.4]octan-2-yl]methanone;2,2,2-trifluoroacetic acid?

The canonical SMILES for [1-(2-methoxyethyl)pyrazol-3-yl]-[7-[(6-methyl-2-pyridinyl)methoxy]-5-thia-2-azaspiro[3.4]octan-2-yl]methanone;2,2,2-trifluoroacetic acid is COCCn1ccc(C(=O)N2CC3(CC(OCc4cccc(C)n4)CS3)C2)n1.O=C(O)C(F)(F)F.

What is the InChIKey of [1-(2-methoxyethyl)pyrazol-3-yl]-[7-[(6-methyl-2-pyridinyl)methoxy]-5-thia-2-azaspiro[3.4]octan-2-yl]methanone;2,2,2-trifluoroacetic acid?

The InChIKey is OZQWJZKRQIWFQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O3S.C2HF3O2/c1-15-4-3-5-16(21-15)11-27-17-10-20(28-12-17)13-23(14-20)19(25)18-6-7-24(22-18)8-9-26-2;3-2(4,5)1(6)7/h3-7,17H,8-14H2,1-2H3;(H,6,7).

What are the key properties of [1-(2-methoxyethyl)pyrazol-3-yl]-[7-[(6-methyl-2-pyridinyl)methoxy]-5-thia-2-azaspiro[3.4]octan-2-yl]methanone;2,2,2-trifluoroacetic acid?

[1-(2-methoxyethyl)pyrazol-3-yl]-[7-[(6-methyl-2-pyridinyl)methoxy]-5-thia-2-azaspiro[3.4]octan-2-yl]methanone;2,2,2-trifluoroacetic acid has a molecular weight of 516.54 g/mol, XLogP of 2.78, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [1-(2-methoxyethyl)pyrazol-3-yl]-[7-[(6-methyl-2-pyridinyl)methoxy]-5-thia-2-azaspiro[3.4]octan-2-yl]methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155862347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).