4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanyl-5,7-diazaspiro[3.4]octan-5-yl]-2-fluoro-N-(1-methylpiperidin-4-yl)benzamide

C26H26F4N6O2S — CID 134373086

About 4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanyl-5,7-diazaspiro[3.4]octan-5-yl]-2-fluoro-N-(1-methylpiperidin-4-yl)benzamide

4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanyl-5,7-diazaspiro[3.4]octan-5-yl]-2-fluoro-N-(1-methylpiperidin-4-yl)benzamide (PubChem CID 134373086) has the molecular formula C26H26F4N6O2S and a molecular weight of 562.59 g/mol. Its IUPAC name is 4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanyl-5,7-diazaspiro[3.4]octan-5-yl]-2-fluoro-N-(1-methylpiperidin-4-yl)benzamide.

Molecular Properties

• Compound Name: 4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanyl-5,7-diazaspiro[3.4]octan-5-yl]-2-fluoro-N-(1-methylpiperidin-4-yl)benzamide
• PubChem CID: 134373086
• Molecular Formula: C26H26F4N6O2S
• Molecular Weight: 562.59 g/mol
• Exact Mass: 562.18
• IUPAC Name: 4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanyl-5,7-diazaspiro[3.4]octan-5-yl]-2-fluoro-N-(1-methylpiperidin-4-yl)benzamide
• SMILES: CN1CCC(NC(=O)c2ccc(N3C(S)N(c4cnc(C#N)c(C(F)(F)F)c4)C(=O)C34CCC4)cc2F)CC1
• InChI: InChI=1S/C26H26F4N6O2S/c1-34-9-5-15(6-10-34)33-22(37)18-4-3-16(12-20(18)27)36-24(39)35(23(38)25(36)7-2-8-25)17-11-19(26(28,29)30)21(13-31)32-14-17/h3-4,11-12,14-15,24,39H,2,5-10H2,1H3,(H,33,37)
• InChIKey: SVQDKPVCJYQNHX-UHFFFAOYSA-N
• XLogP: 3.92
• TPSA: 92.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.59
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanyl-5,7-diazaspiro[3.4]octan-5-yl]-2-fluoro-N-(1-methylpiperidin-4-yl)benzamide?

The IUPAC name of 4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanyl-5,7-diazaspiro[3.4]octan-5-yl]-2-fluoro-N-(1-methylpiperidin-4-yl)benzamide (CID 134373086) is 4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanyl-5,7-diazaspiro[3.4]octan-5-yl]-2-fluoro-N-(1-methylpiperidin-4-yl)benzamide.

What is the SMILES notation for 4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanyl-5,7-diazaspiro[3.4]octan-5-yl]-2-fluoro-N-(1-methylpiperidin-4-yl)benzamide?

The canonical SMILES for 4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanyl-5,7-diazaspiro[3.4]octan-5-yl]-2-fluoro-N-(1-methylpiperidin-4-yl)benzamide is CN1CCC(NC(=O)c2ccc(N3C(S)N(c4cnc(C#N)c(C(F)(F)F)c4)C(=O)C34CCC4)cc2F)CC1.

What is the InChIKey of 4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanyl-5,7-diazaspiro[3.4]octan-5-yl]-2-fluoro-N-(1-methylpiperidin-4-yl)benzamide?

The InChIKey is SVQDKPVCJYQNHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F4N6O2S/c1-34-9-5-15(6-10-34)33-22(37)18-4-3-16(12-20(18)27)36-24(39)35(23(38)25(36)7-2-8-25)17-11-19(26(28,29)30)21(13-31)32-14-17/h3-4,11-12,14-15,24,39H,2,5-10H2,1H3,(H,33,37).

What are the key properties of 4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanyl-5,7-diazaspiro[3.4]octan-5-yl]-2-fluoro-N-(1-methylpiperidin-4-yl)benzamide?

4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanyl-5,7-diazaspiro[3.4]octan-5-yl]-2-fluoro-N-(1-methylpiperidin-4-yl)benzamide has a molecular weight of 562.59 g/mol, XLogP of 3.92, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanyl-5,7-diazaspiro[3.4]octan-5-yl]-2-fluoro-N-(1-methylpiperidin-4-yl)benzamide is sourced from PubChem (CID 134373086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).