5-[[(3R)-2,2,3-trifluoro-7-methylsulfinyl-1-oxo-3H-inden-4-yl]oxy]pyridine-3-carbonitrile

C16H9F3N2O3S — CID 141436586

IUPAC5-[[(3R)-2,2,3-trifluoro-7-methylsulfinyl-1-oxo-3H-inden-4-yl]oxy]pyridine-3-carbonitrile
SMILESCS(=O)c1ccc(Oc2cncc(C#N)c2)c2c1C(=O)C(F)(F)[C@@H]2F
InChIInChI=1S/C16H9F3N2O3S/c1-25(23)11-3-2-10(24-9-4-8(5-20)6-21-7-9)12-13(11)15(22)16(18,19)14(12)17/h2-4,6-7,14H,1H3/t14-,25?/m1/s1
InChIKeyORDWJULPKSIYJI-SUUGVPPDSA-N
MW366.32 g/mol
LogP3.33
Rot. Bonds3

About 5-[[(3R)-2,2,3-trifluoro-7-methylsulfinyl-1-oxo-3H-inden-4-yl]oxy]pyridine-3-carbonitrile

5-[[(3R)-2,2,3-trifluoro-7-methylsulfinyl-1-oxo-3H-inden-4-yl]oxy]pyridine-3-carbonitrile (PubChem CID 141436586) has the molecular formula C16H9F3N2O3S and a molecular weight of 366.32 g/mol. Its IUPAC name is 5-[[(3R)-2,2,3-trifluoro-7-methylsulfinyl-1-oxo-3H-inden-4-yl]oxy]pyridine-3-carbonitrile.

Molecular Properties

Compound Name5-[[(3R)-2,2,3-trifluoro-7-methylsulfinyl-1-oxo-3H-inden-4-yl]oxy]pyridine-3-carbonitrile
PubChem CID141436586
Molecular FormulaC16H9F3N2O3S
Molecular Weight366.32 g/mol
Exact Mass366.03
IUPAC Name5-[[(3R)-2,2,3-trifluoro-7-methylsulfinyl-1-oxo-3H-inden-4-yl]oxy]pyridine-3-carbonitrile
SMILESCS(=O)c1ccc(Oc2cncc(C#N)c2)c2c1C(=O)C(F)(F)[C@@H]2F
InChIInChI=1S/C16H9F3N2O3S/c1-25(23)11-3-2-10(24-9-4-8(5-20)6-21-7-9)12-13(11)15(22)16(18,19)14(12)17/h2-4,6-7,14H,1H3/t14-,25?/m1/s1
InChIKeyORDWJULPKSIYJI-SUUGVPPDSA-N
XLogP3.33
TPSA80.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.32
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 5-[[(3R)-2,2,3-trifluoro-7-methylsulfinyl-1-oxo-3H-inden-4-yl]oxy]pyridine-3-carbonitrile with MolForge

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Related Compounds

[[(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
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-[(4-bromo-6,6,7-trifluoro-5-oxo-7H-cyclopenta[c]pyridin-1-yl)oxy]-5-fluorobenzonitrile
CID 134259352
(3S)-7-[(5-cyano-3-pyridinyl)oxy]-2,2-difluoro-3-hydroxy-1,3-dihydroindole-4-sulfonamide
CID 151713814
5-(2-chloro-4-formylphenoxy)pyridine-3-carbonitrile
CID 86689901
5-[(2,4-dimethyl-1,1,3-trioxo-1,2-benzothiazol-5-yl)oxy]pyridine-3-carbonitrile
CID 175748456
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
5-[2-fluoro-4-(hydroxymethyl)phenoxy]pyridine-3-carbonitrile
CID 66826150
5-[[2,2-difluoro-7-(fluoromethylsulfanyl)-1-hydroxy-1,3-dihydroinden-4-yl]oxy]pyridine-3-carbonitrile
CID 138637743
5-[[(1S,2R)-2-fluoro-7-(2-fluorobut-3-en-2-ylsulfonyl)-1-hydroxy-2,3-dihydro-1H-inden-4-yl]oxy]pyridine-3-carbonitrile
CID 163504999
5-[[(5R,6S,7S)-1-(1,1-difluoroethyl)-5,6-difluoro-7-hydroxy-6,7-dihydro-5H-cyclopenta[c]pyridin-4-yl]oxy]pyridine-3-carbonitrile
CID 122541534

Frequently Asked Questions

What is the IUPAC name of 5-[[(3R)-2,2,3-trifluoro-7-methylsulfinyl-1-oxo-3H-inden-4-yl]oxy]pyridine-3-carbonitrile?
The IUPAC name of 5-[[(3R)-2,2,3-trifluoro-7-methylsulfinyl-1-oxo-3H-inden-4-yl]oxy]pyridine-3-carbonitrile (CID 141436586) is 5-[[(3R)-2,2,3-trifluoro-7-methylsulfinyl-1-oxo-3H-inden-4-yl]oxy]pyridine-3-carbonitrile.
What is the SMILES notation for 5-[[(3R)-2,2,3-trifluoro-7-methylsulfinyl-1-oxo-3H-inden-4-yl]oxy]pyridine-3-carbonitrile?
The canonical SMILES for 5-[[(3R)-2,2,3-trifluoro-7-methylsulfinyl-1-oxo-3H-inden-4-yl]oxy]pyridine-3-carbonitrile is CS(=O)c1ccc(Oc2cncc(C#N)c2)c2c1C(=O)C(F)(F)[C@@H]2F.
What is the InChIKey of 5-[[(3R)-2,2,3-trifluoro-7-methylsulfinyl-1-oxo-3H-inden-4-yl]oxy]pyridine-3-carbonitrile?
The InChIKey is ORDWJULPKSIYJI-SUUGVPPDSA-N. The full InChI is InChI=1S/C16H9F3N2O3S/c1-25(23)11-3-2-10(24-9-4-8(5-20)6-21-7-9)12-13(11)15(22)16(18,19)14(12)17/h2-4,6-7,14H,1H3/t14-,25?/m1/s1.
What are the key properties of 5-[[(3R)-2,2,3-trifluoro-7-methylsulfinyl-1-oxo-3H-inden-4-yl]oxy]pyridine-3-carbonitrile?
5-[[(3R)-2,2,3-trifluoro-7-methylsulfinyl-1-oxo-3H-inden-4-yl]oxy]pyridine-3-carbonitrile has a molecular weight of 366.32 g/mol, XLogP of 3.33, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(3R)-2,2,3-trifluoro-7-methylsulfinyl-1-oxo-3H-inden-4-yl]oxy]pyridine-3-carbonitrile is sourced from PubChem (CID 141436586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).