4-[7-(6-cyano-5-methyl-3-pyridinyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-fluoro-3-(oxan-4-ylmethyl)benzamide

C26H26FN5O3S — CID 142791036

About 4-[7-(6-cyano-5-methyl-3-pyridinyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-fluoro-3-(oxan-4-ylmethyl)benzamide

4-[7-(6-cyano-5-methyl-3-pyridinyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-fluoro-3-(oxan-4-ylmethyl)benzamide (PubChem CID 142791036) has the molecular formula C26H26FN5O3S and a molecular weight of 507.59 g/mol. Its IUPAC name is 4-[7-(6-cyano-5-methyl-3-pyridinyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-fluoro-3-(oxan-4-ylmethyl)benzamide.

Molecular Properties

• Compound Name: 4-[7-(6-cyano-5-methyl-3-pyridinyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-fluoro-3-(oxan-4-ylmethyl)benzamide
• PubChem CID: 142791036
• Molecular Formula: C26H26FN5O3S
• Molecular Weight: 507.59 g/mol
• Exact Mass: 507.17
• IUPAC Name: 4-[7-(6-cyano-5-methyl-3-pyridinyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-fluoro-3-(oxan-4-ylmethyl)benzamide
• SMILES: Cc1cc(N2C(=O)C3(CCC3)N(c3ccc(C(N)=O)c(F)c3CC3CCOCC3)C2=S)cnc1C#N
• InChI: InChI=1S/C26H26FN5O3S/c1-15-11-17(14-30-20(15)13-28)31-24(34)26(7-2-8-26)32(25(31)36)21-4-3-18(23(29)33)22(27)19(21)12-16-5-9-35-10-6-16/h3-4,11,14,16H,2,5-10,12H2,1H3,(H2,29,33)
• InChIKey: XCBYMMKSXYDNNN-UHFFFAOYSA-N
• XLogP: 3.53
• TPSA: 112.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.59
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[7-(6-cyano-5-methyl-3-pyridinyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-fluoro-3-(oxan-4-ylmethyl)benzamide?

The IUPAC name of 4-[7-(6-cyano-5-methyl-3-pyridinyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-fluoro-3-(oxan-4-ylmethyl)benzamide (CID 142791036) is 4-[7-(6-cyano-5-methyl-3-pyridinyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-fluoro-3-(oxan-4-ylmethyl)benzamide.

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

The canonical SMILES for 4-[7-(6-cyano-5-methyl-3-pyridinyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-fluoro-3-(oxan-4-ylmethyl)benzamide is Cc1cc(N2C(=O)C3(CCC3)N(c3ccc(C(N)=O)c(F)c3CC3CCOCC3)C2=S)cnc1C#N.

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

The InChIKey is XCBYMMKSXYDNNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN5O3S/c1-15-11-17(14-30-20(15)13-28)31-24(34)26(7-2-8-26)32(25(31)36)21-4-3-18(23(29)33)22(27)19(21)12-16-5-9-35-10-6-16/h3-4,11,14,16H,2,5-10,12H2,1H3,(H2,29,33).

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

4-[7-(6-cyano-5-methyl-3-pyridinyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-fluoro-3-(oxan-4-ylmethyl)benzamide has a molecular weight of 507.59 g/mol, XLogP of 3.53, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[7-(6-cyano-5-methyl-3-pyridinyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-fluoro-3-(oxan-4-ylmethyl)benzamide is sourced from PubChem (CID 142791036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).