2-fluoro-4-[7-(6-isocyano-5-methyl-3-pyridinyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-N-pyridin-3-ylbenzamide

C25H19FN6O2S — CID 146809122

About 2-fluoro-4-[7-(6-isocyano-5-methyl-3-pyridinyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-N-pyridin-3-ylbenzamide

2-fluoro-4-[7-(6-isocyano-5-methyl-3-pyridinyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-N-pyridin-3-ylbenzamide (PubChem CID 146809122) has the molecular formula C25H19FN6O2S and a molecular weight of 486.53 g/mol. Its IUPAC name is 2-fluoro-4-[7-(6-isocyano-5-methyl-3-pyridinyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-N-pyridin-3-ylbenzamide.

Molecular Properties

• Compound Name: 2-fluoro-4-[7-(6-isocyano-5-methyl-3-pyridinyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-N-pyridin-3-ylbenzamide
• PubChem CID: 146809122
• Molecular Formula: C25H19FN6O2S
• Molecular Weight: 486.53 g/mol
• Exact Mass: 486.13
• IUPAC Name: 2-fluoro-4-[7-(6-isocyano-5-methyl-3-pyridinyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-N-pyridin-3-ylbenzamide
• SMILES: [C-]#[N+]c1ncc(N2C(=O)C3(CCC3)N(c3ccc(C(=O)Nc4cccnc4)c(F)c3)C2=S)cc1C
• InChI: InChI=1S/C25H19FN6O2S/c1-15-11-18(14-29-21(15)27-2)31-23(34)25(8-4-9-25)32(24(31)35)17-6-7-19(20(26)12-17)22(33)30-16-5-3-10-28-13-16/h3,5-7,10-14H,4,8-9H2,1H3,(H,30,33)
• InChIKey: RZRYNKRWCFFGTN-UHFFFAOYSA-N
• XLogP: 4.79
• TPSA: 82.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.53
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[7-(6-isocyano-5-methyl-3-pyridinyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-N-pyridin-3-ylbenzamide?

The IUPAC name of 2-fluoro-4-[7-(6-isocyano-5-methyl-3-pyridinyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-N-pyridin-3-ylbenzamide (CID 146809122) is 2-fluoro-4-[7-(6-isocyano-5-methyl-3-pyridinyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-N-pyridin-3-ylbenzamide.

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

The canonical SMILES for 2-fluoro-4-[7-(6-isocyano-5-methyl-3-pyridinyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-N-pyridin-3-ylbenzamide is [C-]#[N+]c1ncc(N2C(=O)C3(CCC3)N(c3ccc(C(=O)Nc4cccnc4)c(F)c3)C2=S)cc1C.

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

The InChIKey is RZRYNKRWCFFGTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19FN6O2S/c1-15-11-18(14-29-21(15)27-2)31-23(34)25(8-4-9-25)32(24(31)35)17-6-7-19(20(26)12-17)22(33)30-16-5-3-10-28-13-16/h3,5-7,10-14H,4,8-9H2,1H3,(H,30,33).

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

2-fluoro-4-[7-(6-isocyano-5-methyl-3-pyridinyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-N-pyridin-3-ylbenzamide has a molecular weight of 486.53 g/mol, XLogP of 4.79, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-fluoro-4-[7-(6-isocyano-5-methyl-3-pyridinyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-N-pyridin-3-ylbenzamide is sourced from PubChem (CID 146809122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).