4-[8-oxo-5-[4-(2-pyridin-4-ylethylsulfonyl)phenyl]-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile

C26H20F3N5O3S2 — CID 154230882

About 4-[8-oxo-5-[4-(2-pyridin-4-ylethylsulfonyl)phenyl]-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile

4-[8-oxo-5-[4-(2-pyridin-4-ylethylsulfonyl)phenyl]-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile (PubChem CID 154230882) has the molecular formula C26H20F3N5O3S2 and a molecular weight of 571.61 g/mol. Its IUPAC name is 4-[8-oxo-5-[4-(2-pyridin-4-ylethylsulfonyl)phenyl]-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile.

Molecular Properties

• Compound Name: 4-[8-oxo-5-[4-(2-pyridin-4-ylethylsulfonyl)phenyl]-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile
• PubChem CID: 154230882
• Molecular Formula: C26H20F3N5O3S2
• Molecular Weight: 571.61 g/mol
• Exact Mass: 571.10
• IUPAC Name: 4-[8-oxo-5-[4-(2-pyridin-4-ylethylsulfonyl)phenyl]-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile
• SMILES: N#Cc1nccc(N2C(=O)C3(CCC3)N(c3ccc(S(=O)(=O)CCc4ccncc4)cc3)C2=S)c1C(F)(F)F
• InChI: InChI=1S/C26H20F3N5O3S2/c27-26(28,29)22-20(16-30)32-14-8-21(22)33-23(35)25(10-1-11-25)34(24(33)38)18-2-4-19(5-3-18)39(36,37)15-9-17-6-12-31-13-7-17/h2-8,12-14H,1,9-11,15H2
• InChIKey: UOGRKFPIBYSFFV-UHFFFAOYSA-N
• XLogP: 4.44
• TPSA: 107.26 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.61
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[8-oxo-5-[4-(2-pyridin-4-ylethylsulfonyl)phenyl]-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile?

The IUPAC name of 4-[8-oxo-5-[4-(2-pyridin-4-ylethylsulfonyl)phenyl]-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile (CID 154230882) is 4-[8-oxo-5-[4-(2-pyridin-4-ylethylsulfonyl)phenyl]-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile.

What is the SMILES notation for 4-[8-oxo-5-[4-(2-pyridin-4-ylethylsulfonyl)phenyl]-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile?

The canonical SMILES for 4-[8-oxo-5-[4-(2-pyridin-4-ylethylsulfonyl)phenyl]-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile is N#Cc1nccc(N2C(=O)C3(CCC3)N(c3ccc(S(=O)(=O)CCc4ccncc4)cc3)C2=S)c1C(F)(F)F.

What is the InChIKey of 4-[8-oxo-5-[4-(2-pyridin-4-ylethylsulfonyl)phenyl]-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile?

The InChIKey is UOGRKFPIBYSFFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F3N5O3S2/c27-26(28,29)22-20(16-30)32-14-8-21(22)33-23(35)25(10-1-11-25)34(24(33)38)18-2-4-19(5-3-18)39(36,37)15-9-17-6-12-31-13-7-17/h2-8,12-14H,1,9-11,15H2.

What are the key properties of 4-[8-oxo-5-[4-(2-pyridin-4-ylethylsulfonyl)phenyl]-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile?

4-[8-oxo-5-[4-(2-pyridin-4-ylethylsulfonyl)phenyl]-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile has a molecular weight of 571.61 g/mol, XLogP of 4.44, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[8-oxo-5-[4-(2-pyridin-4-ylethylsulfonyl)phenyl]-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile is sourced from PubChem (CID 154230882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).