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

C27H23FN6O2S — CID 147444091

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

2-fluoro-4-[7-(6-isocyano-5-methyl-3-pyridinyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-N-(2-pyridin-2-ylethyl)benzamide (PubChem CID 147444091) has the molecular formula C27H23FN6O2S and a molecular weight of 514.59 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-(2-pyridin-2-ylethyl)benzamide.

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-(2-pyridin-2-ylethyl)benzamide
• PubChem CID: 147444091
• Molecular Formula: C27H23FN6O2S
• Molecular Weight: 514.59 g/mol
• Exact Mass: 514.16
• 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-(2-pyridin-2-ylethyl)benzamide
• SMILES: [C-]#[N+]c1ncc(N2C(=O)C3(CCC3)N(c3ccc(C(=O)NCCc4ccccn4)c(F)c3)C2=S)cc1C
• InChI: InChI=1S/C27H23FN6O2S/c1-17-14-20(16-32-23(17)29-2)33-25(36)27(10-5-11-27)34(26(33)37)19-7-8-21(22(28)15-19)24(35)31-13-9-18-6-3-4-12-30-18/h3-4,6-8,12,14-16H,5,9-11,13H2,1H3,(H,31,35)
• InChIKey: DWTXFOAADIJVNU-UHFFFAOYSA-N
• XLogP: 4.51
• TPSA: 82.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.59
LogP ≤ 5	4.51
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-(2-pyridin-2-ylethyl)benzamide?

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-(2-pyridin-2-ylethyl)benzamide (CID 147444091) is 2-fluoro-4-[7-(6-isocyano-5-methyl-3-pyridinyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-N-(2-pyridin-2-ylethyl)benzamide.

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-(2-pyridin-2-ylethyl)benzamide?

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-(2-pyridin-2-ylethyl)benzamide is [C-]#[N+]c1ncc(N2C(=O)C3(CCC3)N(c3ccc(C(=O)NCCc4ccccn4)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-(2-pyridin-2-ylethyl)benzamide?

The InChIKey is DWTXFOAADIJVNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23FN6O2S/c1-17-14-20(16-32-23(17)29-2)33-25(36)27(10-5-11-27)34(26(33)37)19-7-8-21(22(28)15-19)24(35)31-13-9-18-6-3-4-12-30-18/h3-4,6-8,12,14-16H,5,9-11,13H2,1H3,(H,31,35).

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-(2-pyridin-2-ylethyl)benzamide?

2-fluoro-4-[7-(6-isocyano-5-methyl-3-pyridinyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-N-(2-pyridin-2-ylethyl)benzamide has a molecular weight of 514.59 g/mol, XLogP of 4.51, 6 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-(2-pyridin-2-ylethyl)benzamide is sourced from PubChem (CID 147444091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).