4-[4-[(2R)-4-[(3S)-2-azabicyclo[2.2.2]octan-3-yl]-2-cyano-4-oxobutyl]-3-fluorophenyl]-2-methylsulfonylbenzonitrile

C26H26FN3O3S — CID 159190424

IUPAC4-[4-[(2R)-4-[(3S)-2-azabicyclo[2.2.2]octan-3-yl]-2-cyano-4-oxobutyl]-3-fluorophenyl]-2-methylsulfonylbenzonitrile
SMILESCS(=O)(=O)c1cc(-c2ccc(C[C@@H](C#N)CC(=O)[C@H]3NC4CCC3CC4)c(F)c2)ccc1C#N
InChIInChI=1S/C26H26FN3O3S/c1-34(32,33)25-13-19(3-5-21(25)15-29)18-2-4-20(23(27)12-18)10-16(14-28)11-24(31)26-17-6-8-22(30-26)9-7-17/h2-5,12-13,16-17,22,26,30H,6-11H2,1H3/t16-,17?,22?,26+/m1/s1
InChIKeyMIYKZGDPKQUVMI-HOPLPPAMSA-N
MW479.58 g/mol
LogP3.94
Rot. Bonds7

About 4-[4-[(2R)-4-[(3S)-2-azabicyclo[2.2.2]octan-3-yl]-2-cyano-4-oxobutyl]-3-fluorophenyl]-2-methylsulfonylbenzonitrile

4-[4-[(2R)-4-[(3S)-2-azabicyclo[2.2.2]octan-3-yl]-2-cyano-4-oxobutyl]-3-fluorophenyl]-2-methylsulfonylbenzonitrile (PubChem CID 159190424) has the molecular formula C26H26FN3O3S and a molecular weight of 479.58 g/mol. Its IUPAC name is 4-[4-[(2R)-4-[(3S)-2-azabicyclo[2.2.2]octan-3-yl]-2-cyano-4-oxobutyl]-3-fluorophenyl]-2-methylsulfonylbenzonitrile.

Molecular Properties

Compound Name4-[4-[(2R)-4-[(3S)-2-azabicyclo[2.2.2]octan-3-yl]-2-cyano-4-oxobutyl]-3-fluorophenyl]-2-methylsulfonylbenzonitrile
PubChem CID159190424
Molecular FormulaC26H26FN3O3S
Molecular Weight479.58 g/mol
Exact Mass479.17
IUPAC Name4-[4-[(2R)-4-[(3S)-2-azabicyclo[2.2.2]octan-3-yl]-2-cyano-4-oxobutyl]-3-fluorophenyl]-2-methylsulfonylbenzonitrile
SMILESCS(=O)(=O)c1cc(-c2ccc(C[C@@H](C#N)CC(=O)[C@H]3NC4CCC3CC4)c(F)c2)ccc1C#N
InChIInChI=1S/C26H26FN3O3S/c1-34(32,33)25-13-19(3-5-21(25)15-29)18-2-4-20(23(27)12-18)10-16(14-28)11-24(31)26-17-6-8-22(30-26)9-7-17/h2-5,12-13,16-17,22,26,30H,6-11H2,1H3/t16-,17?,22?,26+/m1/s1
InChIKeyMIYKZGDPKQUVMI-HOPLPPAMSA-N
XLogP3.94
TPSA110.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.58
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-4-[(1R,3S,4S)-2-azabicyclo[2.2.1]heptan-3-yl]-2-[[2-fluoro-4-(4-fluoro-3-methylsulfonylphenyl)phenyl]methyl]-4-oxobutanenitrile
CID 147494260
N-[1-cyano-2-[4-(3-cyano-4-methylsulfonylphenyl)-2-fluorophenyl]ethyl]-2-azabicyclo[2.2.2]octane-3-carboxamide
CID 123748579
(2R)-4-[(1R,3S,4S)-2-azabicyclo[2.2.1]heptan-3-yl]-2-[[2-fluoro-4-(4-methylsulfinylphenyl)phenyl]methyl]-4-oxobutanenitrile
CID 147304164
(2R)-4-[(1R,4S)-2-azabicyclo[2.2.1]heptan-3-yl]-2-[[2-fluoro-4-[4-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]phenyl]phenyl]methyl]-4-oxobutanenitrile
CID 148838245
4-[(1R,3S,4S)-2-azabicyclo[2.2.1]heptan-3-yl]-2-[[2-fluoro-4-(1-oxo-2,3-dihydroisoindol-5-yl)phenyl]methyl]-4-oxobutanenitrile
CID 147234838
(1R,3S,4S)-N-[1-cyano-2-[4-(4-cyano-3-methylsulfonylphenyl)-2,6-difluorophenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 90430599
(2R)-4-[(1R,3S,4S)-2-azabicyclo[2.2.1]heptan-3-yl]-2-[[4-[1-[2-(dimethylamino)ethyl]-2-oxo-3H-indol-6-yl]-2-fluorophenyl]methyl]-4-oxobutanenitrile
CID 146794846
(2R)-4-[(1R,3S,4S)-2-azabicyclo[2.2.1]heptan-3-yl]-2-[[4-[3-(dimethylamino)piperidin-1-yl]-2-fluorophenyl]methyl]-4-oxobutanenitrile
CID 153269711
(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-[3-(2,2-difluoroethoxy)-4-methylsulfonylphenyl]-2-fluorophenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 90430228
4-[4-[(2R)-4-[(1R,4R)-2-azabicyclo[2.2.1]heptan-1-yl]-2-cyano-4-oxobutyl]phenyl]-2-methylsulfonylbenzonitrile
CID 159470600
tert-butyl (1R,3S,4S)-3-[3-cyano-4-[2-fluoro-4-(3-sulfamoylphenyl)phenyl]butanoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 148728928
N-[1-cyano-2-[2-fluoro-4-[3-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]phenyl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 123792789

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(2R)-4-[(3S)-2-azabicyclo[2.2.2]octan-3-yl]-2-cyano-4-oxobutyl]-3-fluorophenyl]-2-methylsulfonylbenzonitrile?
The IUPAC name of 4-[4-[(2R)-4-[(3S)-2-azabicyclo[2.2.2]octan-3-yl]-2-cyano-4-oxobutyl]-3-fluorophenyl]-2-methylsulfonylbenzonitrile (CID 159190424) is 4-[4-[(2R)-4-[(3S)-2-azabicyclo[2.2.2]octan-3-yl]-2-cyano-4-oxobutyl]-3-fluorophenyl]-2-methylsulfonylbenzonitrile.
What is the SMILES notation for 4-[4-[(2R)-4-[(3S)-2-azabicyclo[2.2.2]octan-3-yl]-2-cyano-4-oxobutyl]-3-fluorophenyl]-2-methylsulfonylbenzonitrile?
The canonical SMILES for 4-[4-[(2R)-4-[(3S)-2-azabicyclo[2.2.2]octan-3-yl]-2-cyano-4-oxobutyl]-3-fluorophenyl]-2-methylsulfonylbenzonitrile is CS(=O)(=O)c1cc(-c2ccc(C[C@@H](C#N)CC(=O)[C@H]3NC4CCC3CC4)c(F)c2)ccc1C#N.
What is the InChIKey of 4-[4-[(2R)-4-[(3S)-2-azabicyclo[2.2.2]octan-3-yl]-2-cyano-4-oxobutyl]-3-fluorophenyl]-2-methylsulfonylbenzonitrile?
The InChIKey is MIYKZGDPKQUVMI-HOPLPPAMSA-N. The full InChI is InChI=1S/C26H26FN3O3S/c1-34(32,33)25-13-19(3-5-21(25)15-29)18-2-4-20(23(27)12-18)10-16(14-28)11-24(31)26-17-6-8-22(30-26)9-7-17/h2-5,12-13,16-17,22,26,30H,6-11H2,1H3/t16-,17?,22?,26+/m1/s1.
What are the key properties of 4-[4-[(2R)-4-[(3S)-2-azabicyclo[2.2.2]octan-3-yl]-2-cyano-4-oxobutyl]-3-fluorophenyl]-2-methylsulfonylbenzonitrile?
4-[4-[(2R)-4-[(3S)-2-azabicyclo[2.2.2]octan-3-yl]-2-cyano-4-oxobutyl]-3-fluorophenyl]-2-methylsulfonylbenzonitrile has a molecular weight of 479.58 g/mol, XLogP of 3.94, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(2R)-4-[(3S)-2-azabicyclo[2.2.2]octan-3-yl]-2-cyano-4-oxobutyl]-3-fluorophenyl]-2-methylsulfonylbenzonitrile is sourced from PubChem (CID 159190424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).