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

C19H14F4N4OS — CID 126519585

IUPAC5-[5-(2-fluorophenyl)-8-oxo-6-sulfanyl-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile
SMILESN#Cc1ncc(N2C(=O)C3(CCC3)N(c3ccccc3F)C2S)cc1C(F)(F)F
InChIInChI=1S/C19H14F4N4OS/c20-13-4-1-2-5-15(13)27-17(29)26(16(28)18(27)6-3-7-18)11-8-12(19(21,22)23)14(9-24)25-10-11/h1-2,4-5,8,10,17,29H,3,6-7H2
InChIKeyYLTAQGRZBPWRGN-UHFFFAOYSA-N
MW422.41 g/mol
LogP4.10
Rot. Bonds2

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

5-[5-(2-fluorophenyl)-8-oxo-6-sulfanyl-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile (PubChem CID 126519585) has the molecular formula C19H14F4N4OS and a molecular weight of 422.41 g/mol. Its IUPAC name is 5-[5-(2-fluorophenyl)-8-oxo-6-sulfanyl-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile.

Molecular Properties

Compound Name5-[5-(2-fluorophenyl)-8-oxo-6-sulfanyl-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile
PubChem CID126519585
Molecular FormulaC19H14F4N4OS
Molecular Weight422.41 g/mol
Exact Mass422.08
IUPAC Name5-[5-(2-fluorophenyl)-8-oxo-6-sulfanyl-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile
SMILESN#Cc1ncc(N2C(=O)C3(CCC3)N(c3ccccc3F)C2S)cc1C(F)(F)F
InChIInChI=1S/C19H14F4N4OS/c20-13-4-1-2-5-15(13)27-17(29)26(16(28)18(27)6-3-7-18)11-8-12(19(21,22)23)14(9-24)25-10-11/h1-2,4-5,8,10,17,29H,3,6-7H2
InChIKeyYLTAQGRZBPWRGN-UHFFFAOYSA-N
XLogP4.10
TPSA60.23 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 ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

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
2-chloro-4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanyl-5,7-diazaspiro[3.4]octan-5-yl]-N-methylbenzamide
CID 141484057
4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanyl-5,7-diazaspiro[3.4]octan-5-yl]-2-fluoro-N-(1-methylpiperidin-4-yl)benzamide
CID 134373086
ethyl 4-[4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanyl-5,7-diazaspiro[3.4]octan-5-yl]phenoxy]piperidine-1-carboxylate
CID 141484668
5-[5-[4-[(4-fluoro-4-prop-1-en-2-ylpyrrolidin-2-yl)methoxy]phenyl]-8-oxo-6-sulfanyl-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile
CID 162606005
5-[3-oxo-5-(4-pyrimidin-2-yloxyphenyl)spiro[7-thia-2,5-diazabicyclo[4.1.0]heptane-4,1'-cyclobutane]-2-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile
CID 162607158
5-[5-(1H-indazol-6-yl)-3-oxospiro[7-thia-2,5-diazabicyclo[4.1.0]heptane-4,1'-cyclobutane]-2-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile
CID 162569355
5-(8-oxo-5-phenyl-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl)-3-(trifluoromethyl)pyridine-2-carbonitrile
CID 88917668
5-[3-(3-ethyl-4-hydroxyphenyl)-4,4-dimethyl-5-oxo-2-sulfanylimidazolidin-1-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile
CID 162351098
5-[6-methylidene-8-oxo-5-(4-phenoxycyclohexyl)-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile
CID 130319003
4-[7-[4-cyano-3-(trifluoromethyl)phenyl]-8-oxo-6-sulfanyl-5,7-diazaspiro[3.4]octan-5-yl]-2-fluorobenzoic acid
CID 168865471
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

Frequently Asked Questions

What is the IUPAC name of 5-[5-(2-fluorophenyl)-8-oxo-6-sulfanyl-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile?
The IUPAC name of 5-[5-(2-fluorophenyl)-8-oxo-6-sulfanyl-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile (CID 126519585) is 5-[5-(2-fluorophenyl)-8-oxo-6-sulfanyl-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile.
What is the SMILES notation for 5-[5-(2-fluorophenyl)-8-oxo-6-sulfanyl-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile?
The canonical SMILES for 5-[5-(2-fluorophenyl)-8-oxo-6-sulfanyl-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile is N#Cc1ncc(N2C(=O)C3(CCC3)N(c3ccccc3F)C2S)cc1C(F)(F)F.
What is the InChIKey of 5-[5-(2-fluorophenyl)-8-oxo-6-sulfanyl-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile?
The InChIKey is YLTAQGRZBPWRGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F4N4OS/c20-13-4-1-2-5-15(13)27-17(29)26(16(28)18(27)6-3-7-18)11-8-12(19(21,22)23)14(9-24)25-10-11/h1-2,4-5,8,10,17,29H,3,6-7H2.
What are the key properties of 5-[5-(2-fluorophenyl)-8-oxo-6-sulfanyl-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile?
5-[5-(2-fluorophenyl)-8-oxo-6-sulfanyl-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile has a molecular weight of 422.41 g/mol, XLogP of 4.10, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(2-fluorophenyl)-8-oxo-6-sulfanyl-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile is sourced from PubChem (CID 126519585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).