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

C19H14F4N4OS — CID 154002555

IUPAC5-[5-(4-fluoro-3-hydroxyphenyl)-8-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile
SMILESN#Cc1ncc(N2CN(c3ccc(F)c(O)c3)C3(CCC3)C2=S)cc1C(F)(F)F
InChIInChI=1S/C19H14F4N4OS/c20-14-3-2-11(7-16(14)28)27-10-26(17(29)18(27)4-1-5-18)12-6-13(19(21,22)23)15(8-24)25-9-12/h2-3,6-7,9,28H,1,4-5,10H2
InChIKeyGQNHGTZMPJTKPB-UHFFFAOYSA-N
MW422.41 g/mol
LogP4.35
Rot. Bonds2

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

5-[5-(4-fluoro-3-hydroxyphenyl)-8-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile (PubChem CID 154002555) has the molecular formula C19H14F4N4OS and a molecular weight of 422.41 g/mol. Its IUPAC name is 5-[5-(4-fluoro-3-hydroxyphenyl)-8-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile.

Molecular Properties

Compound Name5-[5-(4-fluoro-3-hydroxyphenyl)-8-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile
PubChem CID154002555
Molecular FormulaC19H14F4N4OS
Molecular Weight422.41 g/mol
Exact Mass422.08
IUPAC Name5-[5-(4-fluoro-3-hydroxyphenyl)-8-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile
SMILESN#Cc1ncc(N2CN(c3ccc(F)c(O)c3)C3(CCC3)C2=S)cc1C(F)(F)F
InChIInChI=1S/C19H14F4N4OS/c20-14-3-2-11(7-16(14)28)27-10-26(17(29)18(27)4-1-5-18)12-6-13(19(21,22)23)15(8-24)25-9-12/h2-3,6-7,9,28H,1,4-5,10H2
InChIKeyGQNHGTZMPJTKPB-UHFFFAOYSA-N
XLogP4.35
TPSA63.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.41
LogP ≤ 54.35
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-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
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-[(4-cyclopropylpiperazin-1-yl)methyl]phenyl]-8-oxo-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile
CID 162606003
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
5-[5-(2-fluorophenyl)-8-oxo-6-sulfanyl-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile
CID 126519585
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
ethyl 4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanyl-5,7-diazaspiro[3.4]octan-5-yl]-2-fluorobenzoate
CID 141476828
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-[6-methylidene-5-(4-methylphenyl)-8-oxo-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile
CID 126481545
5-[3-(4-fluorophenyl)-7-oxo-2-sulfanylidene-1,3-diazepan-1-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile
CID 123545531

Frequently Asked Questions

What is the IUPAC name of 5-[5-(4-fluoro-3-hydroxyphenyl)-8-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-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile (CID 154002555) is 5-[5-(4-fluoro-3-hydroxyphenyl)-8-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-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-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile is N#Cc1ncc(N2CN(c3ccc(F)c(O)c3)C3(CCC3)C2=S)cc1C(F)(F)F.
What is the InChIKey of 5-[5-(4-fluoro-3-hydroxyphenyl)-8-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile?
The InChIKey is GQNHGTZMPJTKPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F4N4OS/c20-14-3-2-11(7-16(14)28)27-10-26(17(29)18(27)4-1-5-18)12-6-13(19(21,22)23)15(8-24)25-9-12/h2-3,6-7,9,28H,1,4-5,10H2.
What are the key properties of 5-[5-(4-fluoro-3-hydroxyphenyl)-8-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile?
5-[5-(4-fluoro-3-hydroxyphenyl)-8-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile has a molecular weight of 422.41 g/mol, XLogP of 4.35, 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-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile is sourced from PubChem (CID 154002555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).