N-(2-chlorophenyl)-4-[7-(6-cyano-5-methyl-3-pyridinyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-fluorobenzamide

C26H19ClFN5O2S — CID 87376934

About N-(2-chlorophenyl)-4-[7-(6-cyano-5-methyl-3-pyridinyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-fluorobenzamide

N-(2-chlorophenyl)-4-[7-(6-cyano-5-methyl-3-pyridinyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-fluorobenzamide (PubChem CID 87376934) has the molecular formula C26H19ClFN5O2S and a molecular weight of 519.99 g/mol. Its IUPAC name is N-(2-chlorophenyl)-4-[7-(6-cyano-5-methyl-3-pyridinyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-fluorobenzamide.

Molecular Properties

• Compound Name: N-(2-chlorophenyl)-4-[7-(6-cyano-5-methyl-3-pyridinyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-fluorobenzamide
• PubChem CID: 87376934
• Molecular Formula: C26H19ClFN5O2S
• Molecular Weight: 519.99 g/mol
• Exact Mass: 519.09
• IUPAC Name: N-(2-chlorophenyl)-4-[7-(6-cyano-5-methyl-3-pyridinyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-fluorobenzamide
• SMILES: Cc1cc(N2C(=O)C3(CCC3)N(c3ccc(C(=O)Nc4ccccc4Cl)c(F)c3)C2=S)cnc1C#N
• InChI: InChI=1S/C26H19ClFN5O2S/c1-15-11-17(14-30-22(15)13-29)32-24(35)26(9-4-10-26)33(25(32)36)16-7-8-18(20(28)12-16)23(34)31-21-6-3-2-5-19(21)27/h2-3,5-8,11-12,14H,4,9-10H2,1H3,(H,31,34)
• InChIKey: MMABNMCHQGTUOI-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 89.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.99
LogP ≤ 5	5.37
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 N-(2-chlorophenyl)-4-[7-(6-cyano-5-methyl-3-pyridinyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-fluorobenzamide?

The IUPAC name of N-(2-chlorophenyl)-4-[7-(6-cyano-5-methyl-3-pyridinyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-fluorobenzamide (CID 87376934) is N-(2-chlorophenyl)-4-[7-(6-cyano-5-methyl-3-pyridinyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-fluorobenzamide.

What is the SMILES notation for N-(2-chlorophenyl)-4-[7-(6-cyano-5-methyl-3-pyridinyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-fluorobenzamide?

The canonical SMILES for N-(2-chlorophenyl)-4-[7-(6-cyano-5-methyl-3-pyridinyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-fluorobenzamide is Cc1cc(N2C(=O)C3(CCC3)N(c3ccc(C(=O)Nc4ccccc4Cl)c(F)c3)C2=S)cnc1C#N.

What is the InChIKey of N-(2-chlorophenyl)-4-[7-(6-cyano-5-methyl-3-pyridinyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-fluorobenzamide?

The InChIKey is MMABNMCHQGTUOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19ClFN5O2S/c1-15-11-17(14-30-22(15)13-29)32-24(35)26(9-4-10-26)33(25(32)36)16-7-8-18(20(28)12-16)23(34)31-21-6-3-2-5-19(21)27/h2-3,5-8,11-12,14H,4,9-10H2,1H3,(H,31,34).

What are the key properties of N-(2-chlorophenyl)-4-[7-(6-cyano-5-methyl-3-pyridinyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-fluorobenzamide?

N-(2-chlorophenyl)-4-[7-(6-cyano-5-methyl-3-pyridinyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-fluorobenzamide has a molecular weight of 519.99 g/mol, XLogP of 5.37, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-chlorophenyl)-4-[7-(6-cyano-5-methyl-3-pyridinyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-fluorobenzamide is sourced from PubChem (CID 87376934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).