5-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diaza-4-phosphoniaspiro[3.4]octan-5-yl]-2-fluoro-N-(2-pyridin-4-ylethyl)benzamide

C26H20F4N6O2PS+ — CID 126527141

About 5-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diaza-4-phosphoniaspiro[3.4]octan-5-yl]-2-fluoro-N-(2-pyridin-4-ylethyl)benzamide

5-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diaza-4-phosphoniaspiro[3.4]octan-5-yl]-2-fluoro-N-(2-pyridin-4-ylethyl)benzamide (PubChem CID 126527141) has the molecular formula C26H20F4N6O2PS+ and a molecular weight of 587.52 g/mol. Its IUPAC name is 5-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diaza-4-phosphoniaspiro[3.4]octan-5-yl]-2-fluoro-N-(2-pyridin-4-ylethyl)benzamide.

Molecular Properties

• Compound Name: 5-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diaza-4-phosphoniaspiro[3.4]octan-5-yl]-2-fluoro-N-(2-pyridin-4-ylethyl)benzamide
• PubChem CID: 126527141
• Molecular Formula: C26H20F4N6O2PS+
• Molecular Weight: 587.52 g/mol
• Exact Mass: 587.10
• IUPAC Name: 5-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diaza-4-phosphoniaspiro[3.4]octan-5-yl]-2-fluoro-N-(2-pyridin-4-ylethyl)benzamide
• SMILES: N#Cc1ncc(N2C(=O)[P+]3(CCC3)N(c3ccc(F)c(C(=O)NCCc4ccncc4)c3)C2=S)cc1C(F)(F)F
• InChI: InChI=1S/C26H19F4N6O2PS/c27-21-3-2-17(12-19(21)23(37)33-9-6-16-4-7-32-8-5-16)36-24(40)35(25(38)39(36)10-1-11-39)18-13-20(26(28,29)30)22(14-31)34-15-18/h2-5,7-8,12-13,15H,1,6,9-11H2/p+1
• InChIKey: BIBXVXPDYXIQGQ-UHFFFAOYSA-O
• XLogP: 5.55
• TPSA: 102.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.52
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diaza-4-phosphoniaspiro[3.4]octan-5-yl]-2-fluoro-N-(2-pyridin-4-ylethyl)benzamide?

The IUPAC name of 5-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diaza-4-phosphoniaspiro[3.4]octan-5-yl]-2-fluoro-N-(2-pyridin-4-ylethyl)benzamide (CID 126527141) is 5-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diaza-4-phosphoniaspiro[3.4]octan-5-yl]-2-fluoro-N-(2-pyridin-4-ylethyl)benzamide.

What is the SMILES notation for 5-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diaza-4-phosphoniaspiro[3.4]octan-5-yl]-2-fluoro-N-(2-pyridin-4-ylethyl)benzamide?

The canonical SMILES for 5-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diaza-4-phosphoniaspiro[3.4]octan-5-yl]-2-fluoro-N-(2-pyridin-4-ylethyl)benzamide is N#Cc1ncc(N2C(=O)[P+]3(CCC3)N(c3ccc(F)c(C(=O)NCCc4ccncc4)c3)C2=S)cc1C(F)(F)F.

What is the InChIKey of 5-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diaza-4-phosphoniaspiro[3.4]octan-5-yl]-2-fluoro-N-(2-pyridin-4-ylethyl)benzamide?

The InChIKey is BIBXVXPDYXIQGQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H19F4N6O2PS/c27-21-3-2-17(12-19(21)23(37)33-9-6-16-4-7-32-8-5-16)36-24(40)35(25(38)39(36)10-1-11-39)18-13-20(26(28,29)30)22(14-31)34-15-18/h2-5,7-8,12-13,15H,1,6,9-11H2/p+1.

What are the key properties of 5-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diaza-4-phosphoniaspiro[3.4]octan-5-yl]-2-fluoro-N-(2-pyridin-4-ylethyl)benzamide?

5-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diaza-4-phosphoniaspiro[3.4]octan-5-yl]-2-fluoro-N-(2-pyridin-4-ylethyl)benzamide has a molecular weight of 587.52 g/mol, XLogP of 5.55, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diaza-4-phosphoniaspiro[3.4]octan-5-yl]-2-fluoro-N-(2-pyridin-4-ylethyl)benzamide is sourced from PubChem (CID 126527141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).