3-[6-(8,8-dioxo-8λ6-thia-5-azaspiro[3.5]nonan-5-yl)-1-methylpyrazolo[4,3-c]pyridin-3-yl]-2,6-difluoro-5-(trifluoromethyl)phenol

C21H19F5N4O3S — CID 163234881

About 3-[6-(8,8-dioxo-8λ6-thia-5-azaspiro[3.5]nonan-5-yl)-1-methylpyrazolo[4,3-c]pyridin-3-yl]-2,6-difluoro-5-(trifluoromethyl)phenol

3-[6-(8,8-dioxo-8λ6-thia-5-azaspiro[3.5]nonan-5-yl)-1-methylpyrazolo[4,3-c]pyridin-3-yl]-2,6-difluoro-5-(trifluoromethyl)phenol (PubChem CID 163234881) has the molecular formula C21H19F5N4O3S and a molecular weight of 502.47 g/mol. Its IUPAC name is 3-[6-(8,8-dioxo-8λ6-thia-5-azaspiro[3.5]nonan-5-yl)-1-methylpyrazolo[4,3-c]pyridin-3-yl]-2,6-difluoro-5-(trifluoromethyl)phenol.

Molecular Properties

• Compound Name: 3-[6-(8,8-dioxo-8λ6-thia-5-azaspiro[3.5]nonan-5-yl)-1-methylpyrazolo[4,3-c]pyridin-3-yl]-2,6-difluoro-5-(trifluoromethyl)phenol
• PubChem CID: 163234881
• Molecular Formula: C21H19F5N4O3S
• Molecular Weight: 502.47 g/mol
• Exact Mass: 502.11
• IUPAC Name: 3-[6-(8,8-dioxo-8λ6-thia-5-azaspiro[3.5]nonan-5-yl)-1-methylpyrazolo[4,3-c]pyridin-3-yl]-2,6-difluoro-5-(trifluoromethyl)phenol
• SMILES: Cn1nc(-c2cc(C(F)(F)F)c(F)c(O)c2F)c2cnc(N3CCS(=O)(=O)CC34CCC4)cc21
• InChI: InChI=1S/C21H19F5N4O3S/c1-29-14-8-15(30-5-6-34(32,33)10-20(30)3-2-4-20)27-9-12(14)18(28-29)11-7-13(21(24,25)26)17(23)19(31)16(11)22/h7-9,31H,2-6,10H2,1H3
• InChIKey: WMWHZBJTYJMWBC-UHFFFAOYSA-N
• XLogP: 3.80
• TPSA: 88.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.47
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[6-(8,8-dioxo-8λ6-thia-5-azaspiro[3.5]nonan-5-yl)-1-methylpyrazolo[4,3-c]pyridin-3-yl]-2,6-difluoro-5-(trifluoromethyl)phenol?

The IUPAC name of 3-[6-(8,8-dioxo-8λ6-thia-5-azaspiro[3.5]nonan-5-yl)-1-methylpyrazolo[4,3-c]pyridin-3-yl]-2,6-difluoro-5-(trifluoromethyl)phenol (CID 163234881) is 3-[6-(8,8-dioxo-8λ6-thia-5-azaspiro[3.5]nonan-5-yl)-1-methylpyrazolo[4,3-c]pyridin-3-yl]-2,6-difluoro-5-(trifluoromethyl)phenol.

What is the SMILES notation for 3-[6-(8,8-dioxo-8λ6-thia-5-azaspiro[3.5]nonan-5-yl)-1-methylpyrazolo[4,3-c]pyridin-3-yl]-2,6-difluoro-5-(trifluoromethyl)phenol?

The canonical SMILES for 3-[6-(8,8-dioxo-8λ6-thia-5-azaspiro[3.5]nonan-5-yl)-1-methylpyrazolo[4,3-c]pyridin-3-yl]-2,6-difluoro-5-(trifluoromethyl)phenol is Cn1nc(-c2cc(C(F)(F)F)c(F)c(O)c2F)c2cnc(N3CCS(=O)(=O)CC34CCC4)cc21.

What is the InChIKey of 3-[6-(8,8-dioxo-8λ6-thia-5-azaspiro[3.5]nonan-5-yl)-1-methylpyrazolo[4,3-c]pyridin-3-yl]-2,6-difluoro-5-(trifluoromethyl)phenol?

The InChIKey is WMWHZBJTYJMWBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F5N4O3S/c1-29-14-8-15(30-5-6-34(32,33)10-20(30)3-2-4-20)27-9-12(14)18(28-29)11-7-13(21(24,25)26)17(23)19(31)16(11)22/h7-9,31H,2-6,10H2,1H3.

What are the key properties of 3-[6-(8,8-dioxo-8λ6-thia-5-azaspiro[3.5]nonan-5-yl)-1-methylpyrazolo[4,3-c]pyridin-3-yl]-2,6-difluoro-5-(trifluoromethyl)phenol?

3-[6-(8,8-dioxo-8λ6-thia-5-azaspiro[3.5]nonan-5-yl)-1-methylpyrazolo[4,3-c]pyridin-3-yl]-2,6-difluoro-5-(trifluoromethyl)phenol has a molecular weight of 502.47 g/mol, XLogP of 3.80, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-(8,8-dioxo-8λ6-thia-5-azaspiro[3.5]nonan-5-yl)-1-methylpyrazolo[4,3-c]pyridin-3-yl]-2,6-difluoro-5-(trifluoromethyl)phenol is sourced from PubChem (CID 163234881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).