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

C16H8F4N2O4S — CID 122506358

IUPAC5-[[2,2,3-trifluoro-7-(fluoromethylsulfonyl)-1-oxo-3H-inden-4-yl]oxy]pyridine-3-carbonitrile
SMILESN#Cc1cncc(Oc2ccc(S(=O)(=O)CF)c3c2C(F)C(F)(F)C3=O)c1
InChIInChI=1S/C16H8F4N2O4S/c17-7-27(24,25)11-2-1-10(26-9-3-8(4-21)5-22-6-9)12-13(11)15(23)16(19,20)14(12)18/h1-3,5-6,14H,7H2
InChIKeyLGFWKBVJGCMNEP-UHFFFAOYSA-N
MW400.31 g/mol
LogP3.29
Rot. Bonds4

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

5-[[2,2,3-trifluoro-7-(fluoromethylsulfonyl)-1-oxo-3H-inden-4-yl]oxy]pyridine-3-carbonitrile (PubChem CID 122506358) has the molecular formula C16H8F4N2O4S and a molecular weight of 400.31 g/mol. Its IUPAC name is 5-[[2,2,3-trifluoro-7-(fluoromethylsulfonyl)-1-oxo-3H-inden-4-yl]oxy]pyridine-3-carbonitrile.

Molecular Properties

Compound Name5-[[2,2,3-trifluoro-7-(fluoromethylsulfonyl)-1-oxo-3H-inden-4-yl]oxy]pyridine-3-carbonitrile
PubChem CID122506358
Molecular FormulaC16H8F4N2O4S
Molecular Weight400.31 g/mol
Exact Mass400.01
IUPAC Name5-[[2,2,3-trifluoro-7-(fluoromethylsulfonyl)-1-oxo-3H-inden-4-yl]oxy]pyridine-3-carbonitrile
SMILESN#Cc1cncc(Oc2ccc(S(=O)(=O)CF)c3c2C(F)C(F)(F)C3=O)c1
InChIInChI=1S/C16H8F4N2O4S/c17-7-27(24,25)11-2-1-10(26-9-3-8(4-21)5-22-6-9)12-13(11)15(23)16(19,20)14(12)18/h1-3,5-6,14H,7H2
InChIKeyLGFWKBVJGCMNEP-UHFFFAOYSA-N
XLogP3.29
TPSA97.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.31
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[[2,2,3-trifluoro-7-(fluoromethylsulfonyl)-1-oxo-3H-inden-4-yl]oxy]pyridine-3-carbonitrile?
The IUPAC name of 5-[[2,2,3-trifluoro-7-(fluoromethylsulfonyl)-1-oxo-3H-inden-4-yl]oxy]pyridine-3-carbonitrile (CID 122506358) is 5-[[2,2,3-trifluoro-7-(fluoromethylsulfonyl)-1-oxo-3H-inden-4-yl]oxy]pyridine-3-carbonitrile.
What is the SMILES notation for 5-[[2,2,3-trifluoro-7-(fluoromethylsulfonyl)-1-oxo-3H-inden-4-yl]oxy]pyridine-3-carbonitrile?
The canonical SMILES for 5-[[2,2,3-trifluoro-7-(fluoromethylsulfonyl)-1-oxo-3H-inden-4-yl]oxy]pyridine-3-carbonitrile is N#Cc1cncc(Oc2ccc(S(=O)(=O)CF)c3c2C(F)C(F)(F)C3=O)c1.
What is the InChIKey of 5-[[2,2,3-trifluoro-7-(fluoromethylsulfonyl)-1-oxo-3H-inden-4-yl]oxy]pyridine-3-carbonitrile?
The InChIKey is LGFWKBVJGCMNEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8F4N2O4S/c17-7-27(24,25)11-2-1-10(26-9-3-8(4-21)5-22-6-9)12-13(11)15(23)16(19,20)14(12)18/h1-3,5-6,14H,7H2.
What are the key properties of 5-[[2,2,3-trifluoro-7-(fluoromethylsulfonyl)-1-oxo-3H-inden-4-yl]oxy]pyridine-3-carbonitrile?
5-[[2,2,3-trifluoro-7-(fluoromethylsulfonyl)-1-oxo-3H-inden-4-yl]oxy]pyridine-3-carbonitrile has a molecular weight of 400.31 g/mol, XLogP of 3.29, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2,2,3-trifluoro-7-(fluoromethylsulfonyl)-1-oxo-3H-inden-4-yl]oxy]pyridine-3-carbonitrile is sourced from PubChem (CID 122506358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).