5-[[(1S,2R)-2-fluoro-7-(2-fluorobut-3-en-2-ylsulfonyl)-1-hydroxy-2,3-dihydro-1H-inden-4-yl]oxy]pyridine-3-carbonitrile

C19H16F2N2O4S — CID 163504999

IUPAC5-[[(1S,2R)-2-fluoro-7-(2-fluorobut-3-en-2-ylsulfonyl)-1-hydroxy-2,3-dihydro-1H-inden-4-yl]oxy]pyridine-3-carbonitrile
SMILESC=CC(C)(F)S(=O)(=O)c1ccc(Oc2cncc(C#N)c2)c2c1[C@H](O)[C@H](F)C2
InChIInChI=1S/C19H16F2N2O4S/c1-3-19(2,21)28(25,26)16-5-4-15(13-7-14(20)18(24)17(13)16)27-12-6-11(8-22)9-23-10-12/h3-6,9-10,14,18,24H,1,7H2,2H3/t14-,18-,19?/m1/s1
InChIKeyCXVOPSINQSFLLF-QSFPRURJSA-N
MW406.41 g/mol
LogP3.32
Rot. Bonds5

About 5-[[(1S,2R)-2-fluoro-7-(2-fluorobut-3-en-2-ylsulfonyl)-1-hydroxy-2,3-dihydro-1H-inden-4-yl]oxy]pyridine-3-carbonitrile

5-[[(1S,2R)-2-fluoro-7-(2-fluorobut-3-en-2-ylsulfonyl)-1-hydroxy-2,3-dihydro-1H-inden-4-yl]oxy]pyridine-3-carbonitrile (PubChem CID 163504999) has the molecular formula C19H16F2N2O4S and a molecular weight of 406.41 g/mol. Its IUPAC name is 5-[[(1S,2R)-2-fluoro-7-(2-fluorobut-3-en-2-ylsulfonyl)-1-hydroxy-2,3-dihydro-1H-inden-4-yl]oxy]pyridine-3-carbonitrile.

Molecular Properties

Compound Name5-[[(1S,2R)-2-fluoro-7-(2-fluorobut-3-en-2-ylsulfonyl)-1-hydroxy-2,3-dihydro-1H-inden-4-yl]oxy]pyridine-3-carbonitrile
PubChem CID163504999
Molecular FormulaC19H16F2N2O4S
Molecular Weight406.41 g/mol
Exact Mass406.08
IUPAC Name5-[[(1S,2R)-2-fluoro-7-(2-fluorobut-3-en-2-ylsulfonyl)-1-hydroxy-2,3-dihydro-1H-inden-4-yl]oxy]pyridine-3-carbonitrile
SMILESC=CC(C)(F)S(=O)(=O)c1ccc(Oc2cncc(C#N)c2)c2c1[C@H](O)[C@H](F)C2
InChIInChI=1S/C19H16F2N2O4S/c1-3-19(2,21)28(25,26)16-5-4-15(13-7-14(20)18(24)17(13)16)27-12-6-11(8-22)9-23-10-12/h3-6,9-10,14,18,24H,1,7H2,2H3/t14-,18-,19?/m1/s1
InChIKeyCXVOPSINQSFLLF-QSFPRURJSA-N
XLogP3.32
TPSA100.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.41
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[[(2R,3S)-7-(3-cyano-5-fluorophenoxy)-2-fluoro-3-hydroxy-2,3-dihydro-1H-inden-4-yl]-(fluoromethyl)-oxo-λ6-sulfanylidene]cyanamide
CID 160604817
3-fluoro-5-[[(6R,7S)-6-fluoro-7-hydroxy-1-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[c]pyridin-4-yl]oxy]benzonitrile
CID 122515009
5-[[(3R)-2,3-difluoro-1-hydroxy-2-methyl-7-methylsulfonyl-1,3-dihydroinden-4-yl]oxy]pyridine-3-carbonitrile
CID 163499021
5-[[(5R,6S,7S)-1-(1,1-difluoroethyl)-5,6-difluoro-7-hydroxy-6,7-dihydro-5H-cyclopenta[c]pyridin-4-yl]oxy]pyridine-3-carbonitrile
CID 122541534
(3S)-7-[(5-cyano-3-pyridinyl)oxy]-2,2-difluoro-3-hydroxy-1,3-dihydroindole-4-sulfonamide
CID 151713814
5-[[5,6-difluoro-7-hydroxy-1-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[c]pyridin-4-yl]oxy]pyridine-3-carbonitrile
CID 145152991
5-[2,2-difluoro-1-hydroxy-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-4-yl]pyridine-3-carbonitrile
CID 155214927
[[(1R)-7-[(5-cyano-3-pyridinyl)oxy]-1,2,2-trifluoro-3-oxo-1H-inden-4-yl]-methyl-oxo-λ6-sulfanylidene]cyanamide
CID 122506254
[(2R,3S)-7-(3-cyano-5-fluorophenoxy)-2-fluoro-3-hydroxy-2,3-dihydro-1H-inden-4-yl]methanesulfinate
CID 134248631
5-[[2,2-difluoro-1-hydroxy-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-4-yl]amino]pyridine-3-carbonitrile
CID 134248611
5-[[2,2-difluoro-7-(fluoromethylsulfanyl)-1-hydroxy-1,3-dihydroinden-4-yl]oxy]pyridine-3-carbonitrile
CID 138637743
3-[[(1S)-2,2-difluoro-1-hydroxy-7-propan-2-ylsulfonyl-1,3-dihydroinden-4-yl]oxy]-5-fluorobenzonitrile
CID 164715202

Frequently Asked Questions

What is the IUPAC name of 5-[[(1S,2R)-2-fluoro-7-(2-fluorobut-3-en-2-ylsulfonyl)-1-hydroxy-2,3-dihydro-1H-inden-4-yl]oxy]pyridine-3-carbonitrile?
The IUPAC name of 5-[[(1S,2R)-2-fluoro-7-(2-fluorobut-3-en-2-ylsulfonyl)-1-hydroxy-2,3-dihydro-1H-inden-4-yl]oxy]pyridine-3-carbonitrile (CID 163504999) is 5-[[(1S,2R)-2-fluoro-7-(2-fluorobut-3-en-2-ylsulfonyl)-1-hydroxy-2,3-dihydro-1H-inden-4-yl]oxy]pyridine-3-carbonitrile.
What is the SMILES notation for 5-[[(1S,2R)-2-fluoro-7-(2-fluorobut-3-en-2-ylsulfonyl)-1-hydroxy-2,3-dihydro-1H-inden-4-yl]oxy]pyridine-3-carbonitrile?
The canonical SMILES for 5-[[(1S,2R)-2-fluoro-7-(2-fluorobut-3-en-2-ylsulfonyl)-1-hydroxy-2,3-dihydro-1H-inden-4-yl]oxy]pyridine-3-carbonitrile is C=CC(C)(F)S(=O)(=O)c1ccc(Oc2cncc(C#N)c2)c2c1[C@H](O)[C@H](F)C2.
What is the InChIKey of 5-[[(1S,2R)-2-fluoro-7-(2-fluorobut-3-en-2-ylsulfonyl)-1-hydroxy-2,3-dihydro-1H-inden-4-yl]oxy]pyridine-3-carbonitrile?
The InChIKey is CXVOPSINQSFLLF-QSFPRURJSA-N. The full InChI is InChI=1S/C19H16F2N2O4S/c1-3-19(2,21)28(25,26)16-5-4-15(13-7-14(20)18(24)17(13)16)27-12-6-11(8-22)9-23-10-12/h3-6,9-10,14,18,24H,1,7H2,2H3/t14-,18-,19?/m1/s1.
What are the key properties of 5-[[(1S,2R)-2-fluoro-7-(2-fluorobut-3-en-2-ylsulfonyl)-1-hydroxy-2,3-dihydro-1H-inden-4-yl]oxy]pyridine-3-carbonitrile?
5-[[(1S,2R)-2-fluoro-7-(2-fluorobut-3-en-2-ylsulfonyl)-1-hydroxy-2,3-dihydro-1H-inden-4-yl]oxy]pyridine-3-carbonitrile has a molecular weight of 406.41 g/mol, XLogP of 3.32, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(1S,2R)-2-fluoro-7-(2-fluorobut-3-en-2-ylsulfonyl)-1-hydroxy-2,3-dihydro-1H-inden-4-yl]oxy]pyridine-3-carbonitrile is sourced from PubChem (CID 163504999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).