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

C19H12F4N4O2S — CID 86683475

IUPAC5-[5-(4-fluoro-3-hydroxyphenyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile
SMILESN#Cc1ncc(N2C(=O)C3(CCC3)N(c3ccc(F)c(O)c3)C2=S)cc1C(F)(F)F
InChIInChI=1S/C19H12F4N4O2S/c20-13-3-2-10(7-15(13)28)27-17(30)26(16(29)18(27)4-1-5-18)11-6-12(19(21,22)23)14(8-24)25-9-11/h2-3,6-7,9,28H,1,4-5H2
InChIKeyUVGAVPZNGCTPRB-UHFFFAOYSA-N
MW436.39 g/mol
LogP3.88
Rot. Bonds2

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

5-[5-(4-fluoro-3-hydroxyphenyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile (PubChem CID 86683475) has the molecular formula C19H12F4N4O2S and a molecular weight of 436.39 g/mol. Its IUPAC name is 5-[5-(4-fluoro-3-hydroxyphenyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile.

Molecular Properties

Compound Name5-[5-(4-fluoro-3-hydroxyphenyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile
PubChem CID86683475
Molecular FormulaC19H12F4N4O2S
Molecular Weight436.39 g/mol
Exact Mass436.06
IUPAC Name5-[5-(4-fluoro-3-hydroxyphenyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile
SMILESN#Cc1ncc(N2C(=O)C3(CCC3)N(c3ccc(F)c(O)c3)C2=S)cc1C(F)(F)F
InChIInChI=1S/C19H12F4N4O2S/c20-13-3-2-10(7-15(13)28)27-17(30)26(16(29)18(27)4-1-5-18)11-6-12(19(21,22)23)14(8-24)25-9-11/h2-3,6-7,9,28H,1,4-5H2
InChIKeyUVGAVPZNGCTPRB-UHFFFAOYSA-N
XLogP3.88
TPSA80.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.39
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[8-oxo-6-sulfanylidene-5-(2,3,6-trifluorophenyl)-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile
CID 88917701
5-(8-oxo-5-phenyl-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl)-3-(trifluoromethyl)pyridine-2-carbonitrile
CID 88917668
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
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
4-[4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-fluorophenyl]-N,N-dimethylbutanamide
CID 66547689
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-fluoro-3-hydroxyphenyl)-8-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile
CID 154002555
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-[5-[3-fluoro-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile
CID 87377967
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-[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

Frequently Asked Questions

What is the IUPAC name of 5-[5-(4-fluoro-3-hydroxyphenyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile?
The IUPAC name of 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) is 5-[5-(4-fluoro-3-hydroxyphenyl)-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-fluoro-3-hydroxyphenyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile?
The canonical SMILES for 5-[5-(4-fluoro-3-hydroxyphenyl)-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(F)c(O)c3)C2=S)cc1C(F)(F)F.
What is the InChIKey of 5-[5-(4-fluoro-3-hydroxyphenyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile?
The InChIKey is UVGAVPZNGCTPRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12F4N4O2S/c20-13-3-2-10(7-15(13)28)27-17(30)26(16(29)18(27)4-1-5-18)11-6-12(19(21,22)23)14(8-24)25-9-11/h2-3,6-7,9,28H,1,4-5H2.
What are the key properties of 5-[5-(4-fluoro-3-hydroxyphenyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile?
5-[5-(4-fluoro-3-hydroxyphenyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile has a molecular weight of 436.39 g/mol, XLogP of 3.88, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(4-fluoro-3-hydroxyphenyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile is sourced from PubChem (CID 86683475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).