4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-hydroxy-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-fluoro-N-(2-methylpropyl)benzamide

C24H23F4N5O2S — CID 162563258

About 4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-hydroxy-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-fluoro-N-(2-methylpropyl)benzamide

4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-hydroxy-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-fluoro-N-(2-methylpropyl)benzamide (PubChem CID 162563258) has the molecular formula C24H23F4N5O2S and a molecular weight of 521.54 g/mol. Its IUPAC name is 4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-hydroxy-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-fluoro-N-(2-methylpropyl)benzamide.

Molecular Properties

• Compound Name: 4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-hydroxy-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-fluoro-N-(2-methylpropyl)benzamide
• PubChem CID: 162563258
• Molecular Formula: C24H23F4N5O2S
• Molecular Weight: 521.54 g/mol
• Exact Mass: 521.15
• IUPAC Name: 4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-hydroxy-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-fluoro-N-(2-methylpropyl)benzamide
• SMILES: CC(C)CNC(=O)c1ccc(N2C(=S)N(c3cnc(C#N)c(C(F)(F)F)c3)C(O)C23CCC3)cc1F
• InChI: InChI=1S/C24H23F4N5O2S/c1-13(2)11-31-20(34)16-5-4-14(9-18(16)25)33-22(36)32(21(35)23(33)6-3-7-23)15-8-17(24(26,27)28)19(10-29)30-12-15/h4-5,8-9,12-13,21,35H,3,6-7,11H2,1-2H3,(H,31,34)
• InChIKey: KWUCQSAMMBDYQY-UHFFFAOYSA-N
• XLogP: 4.35
• TPSA: 92.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.54
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	2
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-hydroxy-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-fluoro-N-(2-methylpropyl)benzamide?

The IUPAC name of 4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-hydroxy-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-fluoro-N-(2-methylpropyl)benzamide (CID 162563258) is 4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-hydroxy-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-fluoro-N-(2-methylpropyl)benzamide.

What is the SMILES notation for 4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-hydroxy-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-fluoro-N-(2-methylpropyl)benzamide?

The canonical SMILES for 4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-hydroxy-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-fluoro-N-(2-methylpropyl)benzamide is CC(C)CNC(=O)c1ccc(N2C(=S)N(c3cnc(C#N)c(C(F)(F)F)c3)C(O)C23CCC3)cc1F.

What is the InChIKey of 4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-hydroxy-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-fluoro-N-(2-methylpropyl)benzamide?

The InChIKey is KWUCQSAMMBDYQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F4N5O2S/c1-13(2)11-31-20(34)16-5-4-14(9-18(16)25)33-22(36)32(21(35)23(33)6-3-7-23)15-8-17(24(26,27)28)19(10-29)30-12-15/h4-5,8-9,12-13,21,35H,3,6-7,11H2,1-2H3,(H,31,34).

What are the key properties of 4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-hydroxy-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-fluoro-N-(2-methylpropyl)benzamide?

4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-hydroxy-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-fluoro-N-(2-methylpropyl)benzamide has a molecular weight of 521.54 g/mol, XLogP of 4.35, 5 rotatable bonds, 2 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-hydroxy-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-fluoro-N-(2-methylpropyl)benzamide is sourced from PubChem (CID 162563258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).