4-[4-[(2R)-4-[(1R,4R)-2-azabicyclo[2.2.1]heptan-1-yl]-2-cyano-4-oxobutyl]phenyl]-2-methylsulfonylbenzonitrile

C25H25N3O3S — CID 159470600

IUPAC4-[4-[(2R)-4-[(1R,4R)-2-azabicyclo[2.2.1]heptan-1-yl]-2-cyano-4-oxobutyl]phenyl]-2-methylsulfonylbenzonitrile
SMILESCS(=O)(=O)c1cc(-c2ccc(C[C@@H](C#N)CC(=O)[C@]34CC[C@@H](CN3)C4)cc2)ccc1C#N
InChIInChI=1S/C25H25N3O3S/c1-32(30,31)23-12-21(6-7-22(23)15-27)20-4-2-17(3-5-20)10-19(14-26)11-24(29)25-9-8-18(13-25)16-28-25/h2-7,12,18-19,28H,8-11,13,16H2,1H3/t18-,19-,25-/m1/s1
InChIKeyLVTDIUQMWSITGF-MPCDZSKCSA-N
MW447.56 g/mol
LogP3.41
Rot. Bonds7

About 4-[4-[(2R)-4-[(1R,4R)-2-azabicyclo[2.2.1]heptan-1-yl]-2-cyano-4-oxobutyl]phenyl]-2-methylsulfonylbenzonitrile

4-[4-[(2R)-4-[(1R,4R)-2-azabicyclo[2.2.1]heptan-1-yl]-2-cyano-4-oxobutyl]phenyl]-2-methylsulfonylbenzonitrile (PubChem CID 159470600) has the molecular formula C25H25N3O3S and a molecular weight of 447.56 g/mol. Its IUPAC name is 4-[4-[(2R)-4-[(1R,4R)-2-azabicyclo[2.2.1]heptan-1-yl]-2-cyano-4-oxobutyl]phenyl]-2-methylsulfonylbenzonitrile.

Molecular Properties

Compound Name4-[4-[(2R)-4-[(1R,4R)-2-azabicyclo[2.2.1]heptan-1-yl]-2-cyano-4-oxobutyl]phenyl]-2-methylsulfonylbenzonitrile
PubChem CID159470600
Molecular FormulaC25H25N3O3S
Molecular Weight447.56 g/mol
Exact Mass447.16
IUPAC Name4-[4-[(2R)-4-[(1R,4R)-2-azabicyclo[2.2.1]heptan-1-yl]-2-cyano-4-oxobutyl]phenyl]-2-methylsulfonylbenzonitrile
SMILESCS(=O)(=O)c1cc(-c2ccc(C[C@@H](C#N)CC(=O)[C@]34CC[C@@H](CN3)C4)cc2)ccc1C#N
InChIInChI=1S/C25H25N3O3S/c1-32(30,31)23-12-21(6-7-22(23)15-27)20-4-2-17(3-5-20)10-19(14-26)11-24(29)25-9-8-18(13-25)16-28-25/h2-7,12,18-19,28H,8-11,13,16H2,1H3/t18-,19-,25-/m1/s1
InChIKeyLVTDIUQMWSITGF-MPCDZSKCSA-N
XLogP3.41
TPSA110.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.56
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(1S,4S)-N-[(1S)-1-cyano-2-[4-(4-cyano-3-methylsulfonylphenyl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-1-carboxamide
CID 86275612
(2R)-4-[(1S,4S)-2-azabicyclo[2.2.1]heptan-1-yl]-2-[[4-(2-methyl-1-oxo-3H-isoindol-5-yl)phenyl]methyl]-4-oxobutanenitrile
CID 159966161
4-[4-[(2R)-4-[(3S)-2-azabicyclo[2.2.2]octan-3-yl]-2-cyano-4-oxobutyl]-3-fluorophenyl]-2-methylsulfonylbenzonitrile
CID 159190424
(2R)-4-(2-azabicyclo[2.2.2]octan-1-yl)-2-[[2-fluoro-4-[1'-(oxetan-3-yl)spiro[1H-2-benzofuran-3,4'-piperidine]-5-yl]phenyl]methyl]-4-oxobutanenitrile
CID 153244781
N-[(1S)-1-cyano-2-[2-fluoro-4-(2-methyl-1,3-dihydroisoindol-5-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-1-carboxamide
CID 86272028
(2S)-N-[(2S)-1-cyano-2-[4-(4-cyano-3-methylsulfonylphenyl)phenyl]cyclopropyl]piperidine-2-carboxamide
CID 143817075
N-[(1R)-1-cyano-2-[4-(4-cyano-3-fluorophenyl)phenyl]ethyl]-7-azabicyclo[2.2.1]heptane-1-carboxamide
CID 86275613
3-[4-[(2R)-4-(4-aminooxan-4-yl)-2-cyano-4-oxobutyl]phenyl]benzonitrile
CID 161127367
(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
N-[(1S)-1-cyano-2-[2-fluoro-4-(4-methylsulfinylphenyl)phenyl]ethyl]-2-azabicyclo[2.2.2]octane-1-carboxamide
CID 144702229
tert-butyl (1R,3S,4S)-3-[(3S)-3-cyano-4-[4-(4-cyano-3-fluorophenyl)phenyl]butanoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 158678990
(2R)-2-[[4-(3-methylsulfanylphenyl)phenyl]methyl]-4-oxo-4-[(2S)-piperidin-2-yl]butanenitrile
CID 58392934

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(2R)-4-[(1R,4R)-2-azabicyclo[2.2.1]heptan-1-yl]-2-cyano-4-oxobutyl]phenyl]-2-methylsulfonylbenzonitrile?
The IUPAC name of 4-[4-[(2R)-4-[(1R,4R)-2-azabicyclo[2.2.1]heptan-1-yl]-2-cyano-4-oxobutyl]phenyl]-2-methylsulfonylbenzonitrile (CID 159470600) is 4-[4-[(2R)-4-[(1R,4R)-2-azabicyclo[2.2.1]heptan-1-yl]-2-cyano-4-oxobutyl]phenyl]-2-methylsulfonylbenzonitrile.
What is the SMILES notation for 4-[4-[(2R)-4-[(1R,4R)-2-azabicyclo[2.2.1]heptan-1-yl]-2-cyano-4-oxobutyl]phenyl]-2-methylsulfonylbenzonitrile?
The canonical SMILES for 4-[4-[(2R)-4-[(1R,4R)-2-azabicyclo[2.2.1]heptan-1-yl]-2-cyano-4-oxobutyl]phenyl]-2-methylsulfonylbenzonitrile is CS(=O)(=O)c1cc(-c2ccc(C[C@@H](C#N)CC(=O)[C@]34CC[C@@H](CN3)C4)cc2)ccc1C#N.
What is the InChIKey of 4-[4-[(2R)-4-[(1R,4R)-2-azabicyclo[2.2.1]heptan-1-yl]-2-cyano-4-oxobutyl]phenyl]-2-methylsulfonylbenzonitrile?
The InChIKey is LVTDIUQMWSITGF-MPCDZSKCSA-N. The full InChI is InChI=1S/C25H25N3O3S/c1-32(30,31)23-12-21(6-7-22(23)15-27)20-4-2-17(3-5-20)10-19(14-26)11-24(29)25-9-8-18(13-25)16-28-25/h2-7,12,18-19,28H,8-11,13,16H2,1H3/t18-,19-,25-/m1/s1.
What are the key properties of 4-[4-[(2R)-4-[(1R,4R)-2-azabicyclo[2.2.1]heptan-1-yl]-2-cyano-4-oxobutyl]phenyl]-2-methylsulfonylbenzonitrile?
4-[4-[(2R)-4-[(1R,4R)-2-azabicyclo[2.2.1]heptan-1-yl]-2-cyano-4-oxobutyl]phenyl]-2-methylsulfonylbenzonitrile has a molecular weight of 447.56 g/mol, XLogP of 3.41, 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-[(1R,4R)-2-azabicyclo[2.2.1]heptan-1-yl]-2-cyano-4-oxobutyl]phenyl]-2-methylsulfonylbenzonitrile is sourced from PubChem (CID 159470600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).