5-[5-[4-[2-(6,6-difluoro-2-azaspiro[3.3]heptan-2-yl)ethoxy]phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile

C27H24F5N5O2S — CID 130245927

About 5-[5-[4-[2-(6,6-difluoro-2-azaspiro[3.3]heptan-2-yl)ethoxy]phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile

5-[5-[4-[2-(6,6-difluoro-2-azaspiro[3.3]heptan-2-yl)ethoxy]phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile (PubChem CID 130245927) has the molecular formula C27H24F5N5O2S and a molecular weight of 577.58 g/mol. Its IUPAC name is 5-[5-[4-[2-(6,6-difluoro-2-azaspiro[3.3]heptan-2-yl)ethoxy]phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile.

Molecular Properties

• Compound Name: 5-[5-[4-[2-(6,6-difluoro-2-azaspiro[3.3]heptan-2-yl)ethoxy]phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile
• PubChem CID: 130245927
• Molecular Formula: C27H24F5N5O2S
• Molecular Weight: 577.58 g/mol
• Exact Mass: 577.16
• IUPAC Name: 5-[5-[4-[2-(6,6-difluoro-2-azaspiro[3.3]heptan-2-yl)ethoxy]phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile
• SMILES: N#Cc1ncc(N2C(=O)C3(CCC3)N(c3ccc(OCCN4CC5(C4)CC(F)(F)C5)cc3)C2=S)cc1C(F)(F)F
• InChI: InChI=1S/C27H24F5N5O2S/c28-26(29)13-24(14-26)15-35(16-24)8-9-39-19-4-2-17(3-5-19)37-23(40)36(22(38)25(37)6-1-7-25)18-10-20(27(30,31)32)21(11-33)34-12-18/h2-5,10,12H,1,6-9,13-16H2
• InChIKey: MGOQGSQDMSZWDD-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 72.70 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.58
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	0
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 5-[5-[4-[2-(6,6-difluoro-2-azaspiro[3.3]heptan-2-yl)ethoxy]phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile?

The IUPAC name of 5-[5-[4-[2-(6,6-difluoro-2-azaspiro[3.3]heptan-2-yl)ethoxy]phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile (CID 130245927) is 5-[5-[4-[2-(6,6-difluoro-2-azaspiro[3.3]heptan-2-yl)ethoxy]phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile.

What is the SMILES notation for 5-[5-[4-[2-(6,6-difluoro-2-azaspiro[3.3]heptan-2-yl)ethoxy]phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile?

The canonical SMILES for 5-[5-[4-[2-(6,6-difluoro-2-azaspiro[3.3]heptan-2-yl)ethoxy]phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile is N#Cc1ncc(N2C(=O)C3(CCC3)N(c3ccc(OCCN4CC5(C4)CC(F)(F)C5)cc3)C2=S)cc1C(F)(F)F.

What is the InChIKey of 5-[5-[4-[2-(6,6-difluoro-2-azaspiro[3.3]heptan-2-yl)ethoxy]phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile?

The InChIKey is MGOQGSQDMSZWDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F5N5O2S/c28-26(29)13-24(14-26)15-35(16-24)8-9-39-19-4-2-17(3-5-19)37-23(40)36(22(38)25(37)6-1-7-25)18-10-20(27(30,31)32)21(11-33)34-12-18/h2-5,10,12H,1,6-9,13-16H2.

What are the key properties of 5-[5-[4-[2-(6,6-difluoro-2-azaspiro[3.3]heptan-2-yl)ethoxy]phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile?

5-[5-[4-[2-(6,6-difluoro-2-azaspiro[3.3]heptan-2-yl)ethoxy]phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile has a molecular weight of 577.58 g/mol, XLogP of 5.14, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-[4-[2-(6,6-difluoro-2-azaspiro[3.3]heptan-2-yl)ethoxy]phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile is sourced from PubChem (CID 130245927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).