5-[[2,2-difluoro-7-(fluoromethylsulfanyl)-1-hydroxy-1,3-dihydroinden-4-yl]oxy]pyridine-3-carbonitrile

C16H11F3N2O2S — CID 138637743

IUPAC5-[[2,2-difluoro-7-(fluoromethylsulfanyl)-1-hydroxy-1,3-dihydroinden-4-yl]oxy]pyridine-3-carbonitrile
SMILESN#Cc1cncc(Oc2ccc(SCF)c3c2CC(F)(F)C3O)c1
InChIInChI=1S/C16H11F3N2O2S/c17-8-24-13-2-1-12(11-4-16(18,19)15(22)14(11)13)23-10-3-9(5-20)6-21-7-10/h1-3,6-7,15,22H,4,8H2
InChIKeyYXJSCNMRHIXFIU-UHFFFAOYSA-N
MW352.34 g/mol
LogP3.99
Rot. Bonds4

About 5-[[2,2-difluoro-7-(fluoromethylsulfanyl)-1-hydroxy-1,3-dihydroinden-4-yl]oxy]pyridine-3-carbonitrile

5-[[2,2-difluoro-7-(fluoromethylsulfanyl)-1-hydroxy-1,3-dihydroinden-4-yl]oxy]pyridine-3-carbonitrile (PubChem CID 138637743) has the molecular formula C16H11F3N2O2S and a molecular weight of 352.34 g/mol. Its IUPAC name is 5-[[2,2-difluoro-7-(fluoromethylsulfanyl)-1-hydroxy-1,3-dihydroinden-4-yl]oxy]pyridine-3-carbonitrile.

Molecular Properties

Compound Name5-[[2,2-difluoro-7-(fluoromethylsulfanyl)-1-hydroxy-1,3-dihydroinden-4-yl]oxy]pyridine-3-carbonitrile
PubChem CID138637743
Molecular FormulaC16H11F3N2O2S
Molecular Weight352.34 g/mol
Exact Mass352.05
IUPAC Name5-[[2,2-difluoro-7-(fluoromethylsulfanyl)-1-hydroxy-1,3-dihydroinden-4-yl]oxy]pyridine-3-carbonitrile
SMILESN#Cc1cncc(Oc2ccc(SCF)c3c2CC(F)(F)C3O)c1
InChIInChI=1S/C16H11F3N2O2S/c17-8-24-13-2-1-12(11-4-16(18,19)15(22)14(11)13)23-10-3-9(5-20)6-21-7-10/h1-3,6-7,15,22H,4,8H2
InChIKeyYXJSCNMRHIXFIU-UHFFFAOYSA-N
XLogP3.99
TPSA66.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.34
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[[2,2-difluoro-7-(fluoromethylsulfanyl)-1-hydroxy-1,3-dihydroinden-4-yl]oxy]pyridine-3-carbonitrile?
The IUPAC name of 5-[[2,2-difluoro-7-(fluoromethylsulfanyl)-1-hydroxy-1,3-dihydroinden-4-yl]oxy]pyridine-3-carbonitrile (CID 138637743) is 5-[[2,2-difluoro-7-(fluoromethylsulfanyl)-1-hydroxy-1,3-dihydroinden-4-yl]oxy]pyridine-3-carbonitrile.
What is the SMILES notation for 5-[[2,2-difluoro-7-(fluoromethylsulfanyl)-1-hydroxy-1,3-dihydroinden-4-yl]oxy]pyridine-3-carbonitrile?
The canonical SMILES for 5-[[2,2-difluoro-7-(fluoromethylsulfanyl)-1-hydroxy-1,3-dihydroinden-4-yl]oxy]pyridine-3-carbonitrile is N#Cc1cncc(Oc2ccc(SCF)c3c2CC(F)(F)C3O)c1.
What is the InChIKey of 5-[[2,2-difluoro-7-(fluoromethylsulfanyl)-1-hydroxy-1,3-dihydroinden-4-yl]oxy]pyridine-3-carbonitrile?
The InChIKey is YXJSCNMRHIXFIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F3N2O2S/c17-8-24-13-2-1-12(11-4-16(18,19)15(22)14(11)13)23-10-3-9(5-20)6-21-7-10/h1-3,6-7,15,22H,4,8H2.
What are the key properties of 5-[[2,2-difluoro-7-(fluoromethylsulfanyl)-1-hydroxy-1,3-dihydroinden-4-yl]oxy]pyridine-3-carbonitrile?
5-[[2,2-difluoro-7-(fluoromethylsulfanyl)-1-hydroxy-1,3-dihydroinden-4-yl]oxy]pyridine-3-carbonitrile has a molecular weight of 352.34 g/mol, XLogP of 3.99, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2,2-difluoro-7-(fluoromethylsulfanyl)-1-hydroxy-1,3-dihydroinden-4-yl]oxy]pyridine-3-carbonitrile is sourced from PubChem (CID 138637743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).