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

C19H13F3N4OS — CID 88917668

IUPAC5-(8-oxo-5-phenyl-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl)-3-(trifluoromethyl)pyridine-2-carbonitrile
SMILESN#Cc1ncc(N2C(=O)C3(CCC3)N(c3ccccc3)C2=S)cc1C(F)(F)F
InChIInChI=1S/C19H13F3N4OS/c20-19(21,22)14-9-13(11-24-15(14)10-23)25-16(27)18(7-4-8-18)26(17(25)28)12-5-2-1-3-6-12/h1-3,5-6,9,11H,4,7-8H2
InChIKeyZUUDAYPIQUFXBZ-UHFFFAOYSA-N
MW402.40 g/mol
LogP4.03
Rot. Bonds2

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

5-(8-oxo-5-phenyl-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl)-3-(trifluoromethyl)pyridine-2-carbonitrile (PubChem CID 88917668) has the molecular formula C19H13F3N4OS and a molecular weight of 402.40 g/mol. Its IUPAC name is 5-(8-oxo-5-phenyl-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl)-3-(trifluoromethyl)pyridine-2-carbonitrile.

Molecular Properties

Compound Name5-(8-oxo-5-phenyl-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl)-3-(trifluoromethyl)pyridine-2-carbonitrile
PubChem CID88917668
Molecular FormulaC19H13F3N4OS
Molecular Weight402.40 g/mol
Exact Mass402.08
IUPAC Name5-(8-oxo-5-phenyl-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl)-3-(trifluoromethyl)pyridine-2-carbonitrile
SMILESN#Cc1ncc(N2C(=O)C3(CCC3)N(c3ccccc3)C2=S)cc1C(F)(F)F
InChIInChI=1S/C19H13F3N4OS/c20-19(21,22)14-9-13(11-24-15(14)10-23)25-16(27)18(7-4-8-18)26(17(25)28)12-5-2-1-3-6-12/h1-3,5-6,9,11H,4,7-8H2
InChIKeyZUUDAYPIQUFXBZ-UHFFFAOYSA-N
XLogP4.03
TPSA60.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.40
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[5-(4-cyano-3-fluorophenyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile
CID 88917675
5-[5-(4-fluoro-3-hydroxyphenyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile
CID 86683475
5-[8-oxo-6-sulfanylidene-5-(2,3,6-trifluorophenyl)-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile
CID 88917701
4-[4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]phenyl]piperazine-1-carboxylate
CID 150823430
5-[5-[4-(4-formylpiperazine-1-carbonyl)phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile
CID 130245472
5-[4-oxo-1-(7-oxo-5H-furo[3,4-b]pyridin-3-yl)-2-sulfanylidene-1,3-diazaspiro[4.4]nonan-3-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile
CID 162655655
5-[5-[4-[(3R)-3-hydroxy-4-oxo-2,3-dihydropyran-6-yl]phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile
CID 162606008
5-[5-[4-[[(1R,4S)-2-azabicyclo[2.2.1]heptan-5-yl]oxy]phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile
CID 130298705
ethane;methyl 4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-fluorobenzoate
CID 145107517
5-[5-[4-[[3-(dimethylamino)oxetan-3-yl]methoxy]phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile
CID 130245903
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
[3-[4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]phenoxy]-2,2,4,4-tetramethylcyclobutyl]carbamic acid
CID 130230186

Frequently Asked Questions

What is the IUPAC name of 5-(8-oxo-5-phenyl-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl)-3-(trifluoromethyl)pyridine-2-carbonitrile?
The IUPAC name of 5-(8-oxo-5-phenyl-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl)-3-(trifluoromethyl)pyridine-2-carbonitrile (CID 88917668) is 5-(8-oxo-5-phenyl-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl)-3-(trifluoromethyl)pyridine-2-carbonitrile.
What is the SMILES notation for 5-(8-oxo-5-phenyl-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl)-3-(trifluoromethyl)pyridine-2-carbonitrile?
The canonical SMILES for 5-(8-oxo-5-phenyl-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl)-3-(trifluoromethyl)pyridine-2-carbonitrile is N#Cc1ncc(N2C(=O)C3(CCC3)N(c3ccccc3)C2=S)cc1C(F)(F)F.
What is the InChIKey of 5-(8-oxo-5-phenyl-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl)-3-(trifluoromethyl)pyridine-2-carbonitrile?
The InChIKey is ZUUDAYPIQUFXBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F3N4OS/c20-19(21,22)14-9-13(11-24-15(14)10-23)25-16(27)18(7-4-8-18)26(17(25)28)12-5-2-1-3-6-12/h1-3,5-6,9,11H,4,7-8H2.
What are the key properties of 5-(8-oxo-5-phenyl-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl)-3-(trifluoromethyl)pyridine-2-carbonitrile?
5-(8-oxo-5-phenyl-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl)-3-(trifluoromethyl)pyridine-2-carbonitrile has a molecular weight of 402.40 g/mol, XLogP of 4.03, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(8-oxo-5-phenyl-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl)-3-(trifluoromethyl)pyridine-2-carbonitrile is sourced from PubChem (CID 88917668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).