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

C16H9F5N2O2 — CID 123146245

IUPAC5-[[2,2-difluoro-1-hydroxy-7-(trifluoromethyl)-1,3-dihydroinden-4-yl]oxy]pyridine-3-carbonitrile
SMILESN#Cc1cncc(Oc2ccc(C(F)(F)F)c3c2CC(F)(F)C3O)c1
InChIInChI=1S/C16H9F5N2O2/c17-15(18)4-10-12(25-9-3-8(5-22)6-23-7-9)2-1-11(16(19,20)21)13(10)14(15)24/h1-3,6-7,14,24H,4H2
InChIKeyBAJRWAVWZWWAKX-UHFFFAOYSA-N
MW356.25 g/mol
LogP3.99
Rot. Bonds2

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

5-[[2,2-difluoro-1-hydroxy-7-(trifluoromethyl)-1,3-dihydroinden-4-yl]oxy]pyridine-3-carbonitrile (PubChem CID 123146245) has the molecular formula C16H9F5N2O2 and a molecular weight of 356.25 g/mol. Its IUPAC name is 5-[[2,2-difluoro-1-hydroxy-7-(trifluoromethyl)-1,3-dihydroinden-4-yl]oxy]pyridine-3-carbonitrile.

Molecular Properties

Compound Name5-[[2,2-difluoro-1-hydroxy-7-(trifluoromethyl)-1,3-dihydroinden-4-yl]oxy]pyridine-3-carbonitrile
PubChem CID123146245
Molecular FormulaC16H9F5N2O2
Molecular Weight356.25 g/mol
Exact Mass356.06
IUPAC Name5-[[2,2-difluoro-1-hydroxy-7-(trifluoromethyl)-1,3-dihydroinden-4-yl]oxy]pyridine-3-carbonitrile
SMILESN#Cc1cncc(Oc2ccc(C(F)(F)F)c3c2CC(F)(F)C3O)c1
InChIInChI=1S/C16H9F5N2O2/c17-15(18)4-10-12(25-9-3-8(5-22)6-23-7-9)2-1-11(16(19,20)21)13(10)14(15)24/h1-3,6-7,14,24H,4H2
InChIKeyBAJRWAVWZWWAKX-UHFFFAOYSA-N
XLogP3.99
TPSA66.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.25
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[[(1S)-7-(difluoromethylsulfonyl)-2,2-difluoro-1-hydroxy-1,3-dihydroinden-4-yl]oxy]pyridine-3-carbonitrile
CID 117947041
5-[[(1S,2S,3R)-2,3-difluoro-1-hydroxy-7-methylsulfonyl-2,3-dihydro-1H-inden-4-yl]oxy]pyridine-3-carbonitrile
CID 117947052
(1R,3S)-7-(5-cyanopyridin-3-yl)oxy-1,2,2-trifluoro-3-hydroxy-1,3-dihydroindene-4-sulfonamide
CID 117947057
5-[[(1S)-2,2-difluoro-1-hydroxy-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-4-yl]oxy]pyridine-3-carbonitrile
CID 117947082
5-[[(1S)-2,2-difluoro-1-hydroxy-7-methylsulfonyl-1,3-dihydroinden-4-yl]oxy]pyridine-3-carbonitrile
CID 117947106
5-[[(1S,3R)-2,2,3-trifluoro-7-(fluoromethylsulfonyl)-1-hydroxy-1,3-dihydroinden-4-yl]oxy]pyridine-3-carbonitrile
CID 117947113
5-[[(1S)-2,2-difluoro-1-hydroxy-7-(trifluoromethylsulfonimidoyl)-1,3-dihydroinden-4-yl]oxy]pyridine-3-carbonitrile
CID 117947157
5-[[(1S)-2,2-difluoro-1-hydroxy-7-(trifluoromethyl)-1,3-dihydroinden-4-yl]oxy]pyridine-3-carbonitrile
CID 117947164
5-[[(1S,3R)-2,2,3-trifluoro-1-hydroxy-7-methylsulfonyl-1,3-dihydroinden-4-yl]oxy]pyridine-3-carbonitrile
CID 117947190
5-[[(1S,2R)-2-fluoro-1-hydroxy-7-(trifluoromethylsulfonyl)-2,3-dihydro-1H-inden-4-yl]oxy]pyridine-3-carbonitrile
CID 121280568
5-[[1-hydroxy-7-(trifluoromethylsulfonyl)-2,3-dihydro-1H-inden-4-yl]oxy]pyridine-3-carbonitrile
CID 122506262
5-[[(1S)-2,2-difluoro-1-hydroxy-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-4-yl]oxy]-1-oxidopyridin-1-ium-3-carbonitrile
CID 122506271

Frequently Asked Questions

What is the IUPAC name of 5-[[2,2-difluoro-1-hydroxy-7-(trifluoromethyl)-1,3-dihydroinden-4-yl]oxy]pyridine-3-carbonitrile?
The IUPAC name of 5-[[2,2-difluoro-1-hydroxy-7-(trifluoromethyl)-1,3-dihydroinden-4-yl]oxy]pyridine-3-carbonitrile (CID 123146245) is 5-[[2,2-difluoro-1-hydroxy-7-(trifluoromethyl)-1,3-dihydroinden-4-yl]oxy]pyridine-3-carbonitrile.
What is the SMILES notation for 5-[[2,2-difluoro-1-hydroxy-7-(trifluoromethyl)-1,3-dihydroinden-4-yl]oxy]pyridine-3-carbonitrile?
The canonical SMILES for 5-[[2,2-difluoro-1-hydroxy-7-(trifluoromethyl)-1,3-dihydroinden-4-yl]oxy]pyridine-3-carbonitrile is N#Cc1cncc(Oc2ccc(C(F)(F)F)c3c2CC(F)(F)C3O)c1.
What is the InChIKey of 5-[[2,2-difluoro-1-hydroxy-7-(trifluoromethyl)-1,3-dihydroinden-4-yl]oxy]pyridine-3-carbonitrile?
The InChIKey is BAJRWAVWZWWAKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9F5N2O2/c17-15(18)4-10-12(25-9-3-8(5-22)6-23-7-9)2-1-11(16(19,20)21)13(10)14(15)24/h1-3,6-7,14,24H,4H2.
What are the key properties of 5-[[2,2-difluoro-1-hydroxy-7-(trifluoromethyl)-1,3-dihydroinden-4-yl]oxy]pyridine-3-carbonitrile?
5-[[2,2-difluoro-1-hydroxy-7-(trifluoromethyl)-1,3-dihydroinden-4-yl]oxy]pyridine-3-carbonitrile has a molecular weight of 356.25 g/mol, XLogP of 3.99, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2,2-difluoro-1-hydroxy-7-(trifluoromethyl)-1,3-dihydroinden-4-yl]oxy]pyridine-3-carbonitrile is sourced from PubChem (CID 123146245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).