5-[[1-hydroxy-7-(trifluoromethylsulfonyl)-2,3-dihydro-1H-inden-4-yl]oxy]pyridine-3-carbonitrile

C16H11F3N2O4S — CID 122506262

IUPAC5-[[1-hydroxy-7-(trifluoromethylsulfonyl)-2,3-dihydro-1H-inden-4-yl]oxy]pyridine-3-carbonitrile
SMILESN#Cc1cncc(Oc2ccc(S(=O)(=O)C(F)(F)F)c3c2CCC3O)c1
InChIInChI=1S/C16H11F3N2O4S/c17-16(18,19)26(23,24)14-4-3-13(11-1-2-12(22)15(11)14)25-10-5-9(6-20)7-21-8-10/h3-5,7-8,12,22H,1-2H2
InChIKeyUWFWVYLPIDQIFC-UHFFFAOYSA-N
MW384.34 g/mol
LogP3.02
Rot. Bonds3

About 5-[[1-hydroxy-7-(trifluoromethylsulfonyl)-2,3-dihydro-1H-inden-4-yl]oxy]pyridine-3-carbonitrile

5-[[1-hydroxy-7-(trifluoromethylsulfonyl)-2,3-dihydro-1H-inden-4-yl]oxy]pyridine-3-carbonitrile (PubChem CID 122506262) has the molecular formula C16H11F3N2O4S and a molecular weight of 384.34 g/mol. Its IUPAC name is 5-[[1-hydroxy-7-(trifluoromethylsulfonyl)-2,3-dihydro-1H-inden-4-yl]oxy]pyridine-3-carbonitrile.

Molecular Properties

Compound Name5-[[1-hydroxy-7-(trifluoromethylsulfonyl)-2,3-dihydro-1H-inden-4-yl]oxy]pyridine-3-carbonitrile
PubChem CID122506262
Molecular FormulaC16H11F3N2O4S
Molecular Weight384.34 g/mol
Exact Mass384.04
IUPAC Name5-[[1-hydroxy-7-(trifluoromethylsulfonyl)-2,3-dihydro-1H-inden-4-yl]oxy]pyridine-3-carbonitrile
SMILESN#Cc1cncc(Oc2ccc(S(=O)(=O)C(F)(F)F)c3c2CCC3O)c1
InChIInChI=1S/C16H11F3N2O4S/c17-16(18,19)26(23,24)14-4-3-13(11-1-2-12(22)15(11)14)25-10-5-9(6-20)7-21-8-10/h3-5,7-8,12,22H,1-2H2
InChIKeyUWFWVYLPIDQIFC-UHFFFAOYSA-N
XLogP3.02
TPSA100.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.34
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-[[1-hydroxy-7-(trifluoromethylsulfonyl)-2,3-dihydro-1H-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-[[1-hydroxy-7-(trifluoromethylsulfonyl)-2,3-dihydro-1H-inden-4-yl]oxy]pyridine-3-carbonitrile?
The IUPAC name of 5-[[1-hydroxy-7-(trifluoromethylsulfonyl)-2,3-dihydro-1H-inden-4-yl]oxy]pyridine-3-carbonitrile (CID 122506262) is 5-[[1-hydroxy-7-(trifluoromethylsulfonyl)-2,3-dihydro-1H-inden-4-yl]oxy]pyridine-3-carbonitrile.
What is the SMILES notation for 5-[[1-hydroxy-7-(trifluoromethylsulfonyl)-2,3-dihydro-1H-inden-4-yl]oxy]pyridine-3-carbonitrile?
The canonical SMILES for 5-[[1-hydroxy-7-(trifluoromethylsulfonyl)-2,3-dihydro-1H-inden-4-yl]oxy]pyridine-3-carbonitrile is N#Cc1cncc(Oc2ccc(S(=O)(=O)C(F)(F)F)c3c2CCC3O)c1.
What is the InChIKey of 5-[[1-hydroxy-7-(trifluoromethylsulfonyl)-2,3-dihydro-1H-inden-4-yl]oxy]pyridine-3-carbonitrile?
The InChIKey is UWFWVYLPIDQIFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F3N2O4S/c17-16(18,19)26(23,24)14-4-3-13(11-1-2-12(22)15(11)14)25-10-5-9(6-20)7-21-8-10/h3-5,7-8,12,22H,1-2H2.
What are the key properties of 5-[[1-hydroxy-7-(trifluoromethylsulfonyl)-2,3-dihydro-1H-inden-4-yl]oxy]pyridine-3-carbonitrile?
5-[[1-hydroxy-7-(trifluoromethylsulfonyl)-2,3-dihydro-1H-inden-4-yl]oxy]pyridine-3-carbonitrile has a molecular weight of 384.34 g/mol, XLogP of 3.02, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-hydroxy-7-(trifluoromethylsulfonyl)-2,3-dihydro-1H-inden-4-yl]oxy]pyridine-3-carbonitrile is sourced from PubChem (CID 122506262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).