4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-fluorocyclohexa-1,5-diene-1-carboxylic acid

C20H14F4N4O3S — CID 126520230

About 4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-fluorocyclohexa-1,5-diene-1-carboxylic acid

4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-fluorocyclohexa-1,5-diene-1-carboxylic acid (PubChem CID 126520230) has the molecular formula C20H14F4N4O3S and a molecular weight of 466.42 g/mol. Its IUPAC name is 4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-fluorocyclohexa-1,5-diene-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-fluorocyclohexa-1,5-diene-1-carboxylic acid
• PubChem CID: 126520230
• Molecular Formula: C20H14F4N4O3S
• Molecular Weight: 466.42 g/mol
• Exact Mass: 466.07
• IUPAC Name: 4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-fluorocyclohexa-1,5-diene-1-carboxylic acid
• SMILES: N#Cc1ncc(N2C(=O)C3(CCC3)N(C3C=CC(C(=O)O)=C(F)C3)C2=S)cc1C(F)(F)F
• InChI: InChI=1S/C20H14F4N4O3S/c21-14-7-10(2-3-12(14)16(29)30)28-18(32)27(17(31)19(28)4-1-5-19)11-6-13(20(22,23)24)15(8-25)26-9-11/h2-3,6,9-10H,1,4-5,7H2,(H,29,30)
• InChIKey: SRNDQPFOKFYXTE-UHFFFAOYSA-N
• XLogP: 3.46
• TPSA: 97.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	466.42
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-fluorocyclohexa-1,5-diene-1-carboxylic acid?

The IUPAC name of 4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-fluorocyclohexa-1,5-diene-1-carboxylic acid (CID 126520230) is 4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-fluorocyclohexa-1,5-diene-1-carboxylic acid.

What is the SMILES notation for 4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-fluorocyclohexa-1,5-diene-1-carboxylic acid?

The canonical SMILES for 4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-fluorocyclohexa-1,5-diene-1-carboxylic acid is N#Cc1ncc(N2C(=O)C3(CCC3)N(C3C=CC(C(=O)O)=C(F)C3)C2=S)cc1C(F)(F)F.

What is the InChIKey of 4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-fluorocyclohexa-1,5-diene-1-carboxylic acid?

The InChIKey is SRNDQPFOKFYXTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F4N4O3S/c21-14-7-10(2-3-12(14)16(29)30)28-18(32)27(17(31)19(28)4-1-5-19)11-6-13(20(22,23)24)15(8-25)26-9-11/h2-3,6,9-10H,1,4-5,7H2,(H,29,30).

What are the key properties of 4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-fluorocyclohexa-1,5-diene-1-carboxylic acid?

4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-fluorocyclohexa-1,5-diene-1-carboxylic acid has a molecular weight of 466.42 g/mol, XLogP of 3.46, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-fluorocyclohexa-1,5-diene-1-carboxylic acid is sourced from PubChem (CID 126520230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).