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

C16H8F5N3O3S — CID 122506227

IUPAC5-[[2,2-difluoro-1-oxo-7-(trifluoromethylsulfonimidoyl)-3H-inden-4-yl]oxy]pyridine-3-carbonitrile
SMILES[H]N=S(=O)(c1ccc(Oc2cncc(C#N)c2)c2c1C(=O)C(F)(F)C2)C(F)(F)F
InChIInChI=1S/C16H8F5N3O3S/c17-15(18)4-10-11(27-9-3-8(5-22)6-24-7-9)1-2-12(13(10)14(15)25)28(23,26)16(19,20)21/h1-3,6-7,23H,4H2
InChIKeyQCYTUMATACCPAC-UHFFFAOYSA-N
MW417.32 g/mol
LogP4.05
Rot. Bonds3

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

5-[[2,2-difluoro-1-oxo-7-(trifluoromethylsulfonimidoyl)-3H-inden-4-yl]oxy]pyridine-3-carbonitrile (PubChem CID 122506227) has the molecular formula C16H8F5N3O3S and a molecular weight of 417.32 g/mol. Its IUPAC name is 5-[[2,2-difluoro-1-oxo-7-(trifluoromethylsulfonimidoyl)-3H-inden-4-yl]oxy]pyridine-3-carbonitrile.

Molecular Properties

Compound Name5-[[2,2-difluoro-1-oxo-7-(trifluoromethylsulfonimidoyl)-3H-inden-4-yl]oxy]pyridine-3-carbonitrile
PubChem CID122506227
Molecular FormulaC16H8F5N3O3S
Molecular Weight417.32 g/mol
Exact Mass417.02
IUPAC Name5-[[2,2-difluoro-1-oxo-7-(trifluoromethylsulfonimidoyl)-3H-inden-4-yl]oxy]pyridine-3-carbonitrile
SMILES[H]N=S(=O)(c1ccc(Oc2cncc(C#N)c2)c2c1C(=O)C(F)(F)C2)C(F)(F)F
InChIInChI=1S/C16H8F5N3O3S/c17-15(18)4-10-11(27-9-3-8(5-22)6-24-7-9)1-2-12(13(10)14(15)25)28(23,26)16(19,20)21/h1-3,6-7,23H,4H2
InChIKeyQCYTUMATACCPAC-UHFFFAOYSA-N
XLogP4.05
TPSA103.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.32
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-(5-chloropyridin-3-yl)oxy-7-(difluoromethylsulfonyl)-2,2-difluoro-3H-inden-1-one
CID 117947005
5-[[(1S)-2,2-difluoro-1-hydroxy-7-(trifluoromethylsulfonimidoyl)-1,3-dihydroinden-4-yl]oxy]pyridine-3-carbonitrile
CID 117947157
4-(5-bromopyridin-3-yl)oxy-2,2-difluoro-7-methylsulfonyl-3H-inden-1-one
CID 117942265
4-(5-Chloropyridin-3-yl)oxy-7-(difluoromethylsulfonyl)-2,3-dihydroinden-1-one
CID 117942270
5-[[1-Oxo-7-(trifluoromethylsulfonyl)-2,3-dihydroinden-4-yl]oxy]pyridine-3-carbonitrile
CID 117942342
5-[(2-Fluoro-7-methylsulfonyl-1-oxo-2,3-dihydroinden-4-yl)oxy]pyridine-3-carbonitrile
CID 117942691
5-[[2-Fluoro-1-oxo-7-(trifluoromethylsulfonyl)-2,3-dihydroinden-4-yl]oxy]pyridine-3-carbonitrile
CID 117942704
5-[[(1S)-2,2-difluoro-1-hydroxy-7-[N-methyl-S-(trifluoromethyl)sulfonimidoyl]-1,3-dihydroinden-4-yl]oxy]pyridine-3-carbonitrile
CID 117947155
5-(5-Chloropyridin-3-yl)oxy-4-(difluoromethyl)-2,2-difluoro-1,1-dioxo-1-benzothiophen-3-one
CID 121269838
4-(5-chloropyridin-3-yl)oxy-2,2-difluoro-7-methylsulfonyl-3H-inden-1-one
CID 122506222
[[(1R)-7-[(5-cyano-3-pyridinyl)oxy]-1,2,2-trifluoro-3-oxo-1H-inden-4-yl]-methyl-oxo-lambda6-sulfanylidene]cyanamide
CID 122506254
(1R)-7-(5-cyanopyridin-3-yl)oxy-1,2,2-trifluoro-3-oxo-1H-indene-4-sulfonamide
CID 122506338

Frequently Asked Questions

What is the IUPAC name of 5-[[2,2-difluoro-1-oxo-7-(trifluoromethylsulfonimidoyl)-3H-inden-4-yl]oxy]pyridine-3-carbonitrile?
The IUPAC name of 5-[[2,2-difluoro-1-oxo-7-(trifluoromethylsulfonimidoyl)-3H-inden-4-yl]oxy]pyridine-3-carbonitrile (CID 122506227) is 5-[[2,2-difluoro-1-oxo-7-(trifluoromethylsulfonimidoyl)-3H-inden-4-yl]oxy]pyridine-3-carbonitrile.
What is the SMILES notation for 5-[[2,2-difluoro-1-oxo-7-(trifluoromethylsulfonimidoyl)-3H-inden-4-yl]oxy]pyridine-3-carbonitrile?
The canonical SMILES for 5-[[2,2-difluoro-1-oxo-7-(trifluoromethylsulfonimidoyl)-3H-inden-4-yl]oxy]pyridine-3-carbonitrile is [H]N=S(=O)(c1ccc(Oc2cncc(C#N)c2)c2c1C(=O)C(F)(F)C2)C(F)(F)F.
What is the InChIKey of 5-[[2,2-difluoro-1-oxo-7-(trifluoromethylsulfonimidoyl)-3H-inden-4-yl]oxy]pyridine-3-carbonitrile?
The InChIKey is QCYTUMATACCPAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8F5N3O3S/c17-15(18)4-10-11(27-9-3-8(5-22)6-24-7-9)1-2-12(13(10)14(15)25)28(23,26)16(19,20)21/h1-3,6-7,23H,4H2.
What are the key properties of 5-[[2,2-difluoro-1-oxo-7-(trifluoromethylsulfonimidoyl)-3H-inden-4-yl]oxy]pyridine-3-carbonitrile?
5-[[2,2-difluoro-1-oxo-7-(trifluoromethylsulfonimidoyl)-3H-inden-4-yl]oxy]pyridine-3-carbonitrile has a molecular weight of 417.32 g/mol, XLogP of 4.05, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2,2-difluoro-1-oxo-7-(trifluoromethylsulfonimidoyl)-3H-inden-4-yl]oxy]pyridine-3-carbonitrile is sourced from PubChem (CID 122506227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).