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

C20H15F3N4O2S — CID 154301937

IUPAC4-[5-[4-(hydroxymethyl)phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile
SMILESN#Cc1nccc(N2C(=O)C3(CCC3)N(c3ccc(CO)cc3)C2=S)c1C(F)(F)F
InChIInChI=1S/C20H15F3N4O2S/c21-20(22,23)16-14(10-24)25-9-6-15(16)26-17(29)19(7-1-8-19)27(18(26)30)13-4-2-12(11-28)3-5-13/h2-6,9,28H,1,7-8,11H2
InChIKeyBLECTPJWJJHWRC-UHFFFAOYSA-N
MW432.43 g/mol
LogP3.53
Rot. Bonds3

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

4-[5-[4-(hydroxymethyl)phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile (PubChem CID 154301937) has the molecular formula C20H15F3N4O2S and a molecular weight of 432.43 g/mol. Its IUPAC name is 4-[5-[4-(hydroxymethyl)phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile.

Molecular Properties

Compound Name4-[5-[4-(hydroxymethyl)phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile
PubChem CID154301937
Molecular FormulaC20H15F3N4O2S
Molecular Weight432.43 g/mol
Exact Mass432.09
IUPAC Name4-[5-[4-(hydroxymethyl)phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile
SMILESN#Cc1nccc(N2C(=O)C3(CCC3)N(c3ccc(CO)cc3)C2=S)c1C(F)(F)F
InChIInChI=1S/C20H15F3N4O2S/c21-20(22,23)16-14(10-24)25-9-6-15(16)26-17(29)19(7-1-8-19)27(18(26)30)13-4-2-12(11-28)3-5-13/h2-6,9,28H,1,7-8,11H2
InChIKeyBLECTPJWJJHWRC-UHFFFAOYSA-N
XLogP3.53
TPSA80.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.43
LogP ≤ 53.53
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

4-[8-oxo-5-[4-(2-pyridin-4-ylethylsulfonyl)phenyl]-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile
CID 154230882
4-[5-[3-fluoro-4-(pyridin-2-ylmethoxy)phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile
CID 154221785
4-[5-[3-fluoro-4-(2-morpholin-4-ylethoxy)phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile
CID 154198843
4-[5-[4-fluoro-3-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile
CID 154162679
4-[5-[3-fluoro-4-[4-(4,4,5,5,5-pentafluoropentylsulfanyl)butoxy]phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile
CID 154271995
3-[1-(4-cyanophenyl)-4-oxo-2-sulfanylidene-1,3-diazaspiro[4.4]nonan-3-yl]-2-(trifluoromethyl)benzonitrile
CID 87606533
5-(8-oxo-5-phenyl-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl)-3-(trifluoromethyl)pyridine-2-carbonitrile
CID 88917668
4-[5-[4-(methylaminomethyl)phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-2-(trifluoromethyl)benzonitrile
CID 86609861
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
4-[4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-4-oxo-2-sulfanylidene-1,3-diazaspiro[4.4]nonan-1-yl]phenyl]-N-methylbutanamide
CID 66547345
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-[(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

Frequently Asked Questions

What is the IUPAC name of 4-[5-[4-(hydroxymethyl)phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile?
The IUPAC name of 4-[5-[4-(hydroxymethyl)phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile (CID 154301937) is 4-[5-[4-(hydroxymethyl)phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile.
What is the SMILES notation for 4-[5-[4-(hydroxymethyl)phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile?
The canonical SMILES for 4-[5-[4-(hydroxymethyl)phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile is N#Cc1nccc(N2C(=O)C3(CCC3)N(c3ccc(CO)cc3)C2=S)c1C(F)(F)F.
What is the InChIKey of 4-[5-[4-(hydroxymethyl)phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile?
The InChIKey is BLECTPJWJJHWRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F3N4O2S/c21-20(22,23)16-14(10-24)25-9-6-15(16)26-17(29)19(7-1-8-19)27(18(26)30)13-4-2-12(11-28)3-5-13/h2-6,9,28H,1,7-8,11H2.
What are the key properties of 4-[5-[4-(hydroxymethyl)phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile?
4-[5-[4-(hydroxymethyl)phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile has a molecular weight of 432.43 g/mol, XLogP of 3.53, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[4-(hydroxymethyl)phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile is sourced from PubChem (CID 154301937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).