5-[[2-fluoro-1-hydroxy-7-(trifluoromethylsulfanyl)-2,3-dihydro-1H-inden-4-yl]methyl]pyridine-3-carbonitrile

C17H12F4N2OS — CID 146396453

IUPAC5-[[2-fluoro-1-hydroxy-7-(trifluoromethylsulfanyl)-2,3-dihydro-1H-inden-4-yl]methyl]pyridine-3-carbonitrile
SMILESN#Cc1cncc(Cc2ccc(SC(F)(F)F)c3c2CC(F)C3O)c1
InChIInChI=1S/C17H12F4N2OS/c18-13-5-12-11(4-9-3-10(6-22)8-23-7-9)1-2-14(15(12)16(13)24)25-17(19,20)21/h1-3,7-8,13,16,24H,4-5H2
InChIKeyNILFXBOZLRIMCA-UHFFFAOYSA-N
MW368.36 g/mol
LogP4.08
Rot. Bonds3

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

5-[[2-fluoro-1-hydroxy-7-(trifluoromethylsulfanyl)-2,3-dihydro-1H-inden-4-yl]methyl]pyridine-3-carbonitrile (PubChem CID 146396453) has the molecular formula C17H12F4N2OS and a molecular weight of 368.36 g/mol. Its IUPAC name is 5-[[2-fluoro-1-hydroxy-7-(trifluoromethylsulfanyl)-2,3-dihydro-1H-inden-4-yl]methyl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name5-[[2-fluoro-1-hydroxy-7-(trifluoromethylsulfanyl)-2,3-dihydro-1H-inden-4-yl]methyl]pyridine-3-carbonitrile
PubChem CID146396453
Molecular FormulaC17H12F4N2OS
Molecular Weight368.36 g/mol
Exact Mass368.06
IUPAC Name5-[[2-fluoro-1-hydroxy-7-(trifluoromethylsulfanyl)-2,3-dihydro-1H-inden-4-yl]methyl]pyridine-3-carbonitrile
SMILESN#Cc1cncc(Cc2ccc(SC(F)(F)F)c3c2CC(F)C3O)c1
InChIInChI=1S/C17H12F4N2OS/c18-13-5-12-11(4-9-3-10(6-22)8-23-7-9)1-2-14(15(12)16(13)24)25-17(19,20)21/h1-3,7-8,13,16,24H,4-5H2
InChIKeyNILFXBOZLRIMCA-UHFFFAOYSA-N
XLogP4.08
TPSA56.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.36
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[[2-fluoro-1-hydroxy-7-(trifluoromethylsulfanyl)-2,3-dihydro-1H-inden-4-yl]methyl]pyridine-3-carbonitrile?
The IUPAC name of 5-[[2-fluoro-1-hydroxy-7-(trifluoromethylsulfanyl)-2,3-dihydro-1H-inden-4-yl]methyl]pyridine-3-carbonitrile (CID 146396453) is 5-[[2-fluoro-1-hydroxy-7-(trifluoromethylsulfanyl)-2,3-dihydro-1H-inden-4-yl]methyl]pyridine-3-carbonitrile.
What is the SMILES notation for 5-[[2-fluoro-1-hydroxy-7-(trifluoromethylsulfanyl)-2,3-dihydro-1H-inden-4-yl]methyl]pyridine-3-carbonitrile?
The canonical SMILES for 5-[[2-fluoro-1-hydroxy-7-(trifluoromethylsulfanyl)-2,3-dihydro-1H-inden-4-yl]methyl]pyridine-3-carbonitrile is N#Cc1cncc(Cc2ccc(SC(F)(F)F)c3c2CC(F)C3O)c1.
What is the InChIKey of 5-[[2-fluoro-1-hydroxy-7-(trifluoromethylsulfanyl)-2,3-dihydro-1H-inden-4-yl]methyl]pyridine-3-carbonitrile?
The InChIKey is NILFXBOZLRIMCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F4N2OS/c18-13-5-12-11(4-9-3-10(6-22)8-23-7-9)1-2-14(15(12)16(13)24)25-17(19,20)21/h1-3,7-8,13,16,24H,4-5H2.
What are the key properties of 5-[[2-fluoro-1-hydroxy-7-(trifluoromethylsulfanyl)-2,3-dihydro-1H-inden-4-yl]methyl]pyridine-3-carbonitrile?
5-[[2-fluoro-1-hydroxy-7-(trifluoromethylsulfanyl)-2,3-dihydro-1H-inden-4-yl]methyl]pyridine-3-carbonitrile has a molecular weight of 368.36 g/mol, XLogP of 4.08, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-fluoro-1-hydroxy-7-(trifluoromethylsulfanyl)-2,3-dihydro-1H-inden-4-yl]methyl]pyridine-3-carbonitrile is sourced from PubChem (CID 146396453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).