5-[(3,3-difluoro-4-hydroxy-2,2,6-trioxo-2λ6-thiatricyclo[5.3.1.04,11]undeca-1(11),7,9-trien-8-yl)oxy]pyridine-3-carbonitrile

C16H8F2N2O5S — CID 171575797

IUPAC5-[(3,3-difluoro-4-hydroxy-2,2,6-trioxo-2λ6-thiatricyclo[5.3.1.04,11]undeca-1(11),7,9-trien-8-yl)oxy]pyridine-3-carbonitrile
SMILESN#Cc1cncc(Oc2ccc3c4c2C(=O)CC4(O)C(F)(F)S3(=O)=O)c1
InChIInChI=1S/C16H8F2N2O5S/c17-16(18)15(22)4-10(21)13-11(1-2-12(14(13)15)26(16,23)24)25-9-3-8(5-19)6-20-7-9/h1-3,6-7,22H,4H2
InChIKeyGAPXXPLCRZPNCC-UHFFFAOYSA-N
MW378.31 g/mol
LogP1.90
Rot. Bonds2

About 5-[(3,3-difluoro-4-hydroxy-2,2,6-trioxo-2λ6-thiatricyclo[5.3.1.04,11]undeca-1(11),7,9-trien-8-yl)oxy]pyridine-3-carbonitrile

5-[(3,3-difluoro-4-hydroxy-2,2,6-trioxo-2λ6-thiatricyclo[5.3.1.04,11]undeca-1(11),7,9-trien-8-yl)oxy]pyridine-3-carbonitrile (PubChem CID 171575797) has the molecular formula C16H8F2N2O5S and a molecular weight of 378.31 g/mol. Its IUPAC name is 5-[(3,3-difluoro-4-hydroxy-2,2,6-trioxo-2λ6-thiatricyclo[5.3.1.04,11]undeca-1(11),7,9-trien-8-yl)oxy]pyridine-3-carbonitrile.

Molecular Properties

Compound Name5-[(3,3-difluoro-4-hydroxy-2,2,6-trioxo-2λ6-thiatricyclo[5.3.1.04,11]undeca-1(11),7,9-trien-8-yl)oxy]pyridine-3-carbonitrile
PubChem CID171575797
Molecular FormulaC16H8F2N2O5S
Molecular Weight378.31 g/mol
Exact Mass378.01
IUPAC Name5-[(3,3-difluoro-4-hydroxy-2,2,6-trioxo-2λ6-thiatricyclo[5.3.1.04,11]undeca-1(11),7,9-trien-8-yl)oxy]pyridine-3-carbonitrile
SMILESN#Cc1cncc(Oc2ccc3c4c2C(=O)CC4(O)C(F)(F)S3(=O)=O)c1
InChIInChI=1S/C16H8F2N2O5S/c17-16(18)15(22)4-10(21)13-11(1-2-12(14(13)15)26(16,23)24)25-9-3-8(5-19)6-20-7-9/h1-3,6-7,22H,4H2
InChIKeyGAPXXPLCRZPNCC-UHFFFAOYSA-N
XLogP1.90
TPSA117.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.31
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 5-[(3,3-difluoro-4-hydroxy-2,2,6-trioxo-2λ6-thiatricyclo[5.3.1.04,11]undeca-1(11),7,9-trien-8-yl)oxy]pyridine-3-carbonitrile with MolForge

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Related Compounds

5-[[(4R,5R,6S)-3,3,5,6-tetrafluoro-4-hydroxy-2,2-dioxo-2λ6-thiatricyclo[5.3.1.04,11]undeca-1(11),7,9-trien-8-yl]oxy]pyridine-3-carbonitrile
CID 171575775
3-fluoro-5-[(2,2,3,3-tetrafluoro-4-hydroxy-6-oxo-8-tricyclo[5.3.1.04,11]undeca-1(11),7,9-trienyl)oxy]benzonitrile;5,5,6,6,10-pentafluoro-4-hydroxytricyclo[5.3.1.04,11]undeca-1(10),7(11),8-trien-2-one
CID 165083078
5-[(2,4-dimethyl-1,1,3-trioxo-1,2-benzothiazol-5-yl)oxy]pyridine-3-carbonitrile
CID 175748456
(3R)-5-(3-cyano-5-fluorophenoxy)-2,2-difluoro-3-hydroxy-3-methyl-1,1-dioxo-1-benzothiophene-4-carbonitrile
CID 118183643
5-[[2,2-difluoro-7-(fluoromethylsulfanyl)-1-hydroxy-1,3-dihydroinden-4-yl]oxy]pyridine-3-carbonitrile
CID 138637743
5-[[(3R)-2,2,3-trifluoro-7-methylsulfinyl-1-oxo-3H-inden-4-yl]oxy]pyridine-3-carbonitrile
CID 141436586
5-[2-fluoro-4-(hydroxymethyl)phenoxy]pyridine-3-carbonitrile
CID 66826150
5-(2-chloro-4-formylphenoxy)pyridine-3-carbonitrile
CID 86689901
(3S)-7-[(5-cyano-3-pyridinyl)oxy]-2,2-difluoro-3-hydroxy-1,3-dihydroindole-4-sulfonamide
CID 151713814
3-[(4-bromo-2,2-difluoro-1,1-dioxo-3H-1-benzothiophen-5-yl)oxy]-5-fluorobenzonitrile
CID 122541914
[[(1R)-7-[(5-cyano-3-pyridinyl)oxy]-1,2,2-trifluoro-3-oxo-1H-inden-4-yl]-methyl-oxo-λ6-sulfanylidene]cyanamide
CID 122506254
5-[[(3R)-2,3-difluoro-1-hydroxy-2-methyl-7-methylsulfonyl-1,3-dihydroinden-4-yl]oxy]pyridine-3-carbonitrile
CID 163499021

Frequently Asked Questions

What is the IUPAC name of 5-[(3,3-difluoro-4-hydroxy-2,2,6-trioxo-2λ6-thiatricyclo[5.3.1.04,11]undeca-1(11),7,9-trien-8-yl)oxy]pyridine-3-carbonitrile?
The IUPAC name of 5-[(3,3-difluoro-4-hydroxy-2,2,6-trioxo-2λ6-thiatricyclo[5.3.1.04,11]undeca-1(11),7,9-trien-8-yl)oxy]pyridine-3-carbonitrile (CID 171575797) is 5-[(3,3-difluoro-4-hydroxy-2,2,6-trioxo-2λ6-thiatricyclo[5.3.1.04,11]undeca-1(11),7,9-trien-8-yl)oxy]pyridine-3-carbonitrile.
What is the SMILES notation for 5-[(3,3-difluoro-4-hydroxy-2,2,6-trioxo-2λ6-thiatricyclo[5.3.1.04,11]undeca-1(11),7,9-trien-8-yl)oxy]pyridine-3-carbonitrile?
The canonical SMILES for 5-[(3,3-difluoro-4-hydroxy-2,2,6-trioxo-2λ6-thiatricyclo[5.3.1.04,11]undeca-1(11),7,9-trien-8-yl)oxy]pyridine-3-carbonitrile is N#Cc1cncc(Oc2ccc3c4c2C(=O)CC4(O)C(F)(F)S3(=O)=O)c1.
What is the InChIKey of 5-[(3,3-difluoro-4-hydroxy-2,2,6-trioxo-2λ6-thiatricyclo[5.3.1.04,11]undeca-1(11),7,9-trien-8-yl)oxy]pyridine-3-carbonitrile?
The InChIKey is GAPXXPLCRZPNCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8F2N2O5S/c17-16(18)15(22)4-10(21)13-11(1-2-12(14(13)15)26(16,23)24)25-9-3-8(5-19)6-20-7-9/h1-3,6-7,22H,4H2.
What are the key properties of 5-[(3,3-difluoro-4-hydroxy-2,2,6-trioxo-2λ6-thiatricyclo[5.3.1.04,11]undeca-1(11),7,9-trien-8-yl)oxy]pyridine-3-carbonitrile?
5-[(3,3-difluoro-4-hydroxy-2,2,6-trioxo-2λ6-thiatricyclo[5.3.1.04,11]undeca-1(11),7,9-trien-8-yl)oxy]pyridine-3-carbonitrile has a molecular weight of 378.31 g/mol, XLogP of 1.90, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,3-difluoro-4-hydroxy-2,2,6-trioxo-2λ6-thiatricyclo[5.3.1.04,11]undeca-1(11),7,9-trien-8-yl)oxy]pyridine-3-carbonitrile is sourced from PubChem (CID 171575797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).