(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

C24H24F2N2O3S — CID 147494260

IUPAC(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
SMILESCS(=O)(=O)c1cc(-c2ccc(C[C@@H](C#N)CC(=O)[C@H]3N[C@@H]4CC[C@H]3C4)c(F)c2)ccc1F
InChIInChI=1S/C24H24F2N2O3S/c1-32(30,31)23-12-16(5-7-20(23)25)15-2-3-17(21(26)11-15)8-14(13-27)9-22(29)24-18-4-6-19(10-18)28-24/h2-3,5,7,11-12,14,18-19,24,28H,4,6,8-10H2,1H3/t14-,18+,19-,24+/m1/s1
InChIKeyFGDDRNOYZWTTHE-WTHGULFGSA-N
MW458.53 g/mol
LogP3.82
Rot. Bonds7

About (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

(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 (PubChem CID 147494260) has the molecular formula C24H24F2N2O3S and a molecular weight of 458.53 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID147494260
Molecular FormulaC24H24F2N2O3S
Molecular Weight458.53 g/mol
Exact Mass458.15
IUPAC Name(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
SMILESCS(=O)(=O)c1cc(-c2ccc(C[C@@H](C#N)CC(=O)[C@H]3N[C@@H]4CC[C@H]3C4)c(F)c2)ccc1F
InChIInChI=1S/C24H24F2N2O3S/c1-32(30,31)23-12-16(5-7-20(23)25)15-2-3-17(21(26)11-15)8-14(13-27)9-22(29)24-18-4-6-19(10-18)28-24/h2-3,5,7,11-12,14,18-19,24,28H,4,6,8-10H2,1H3/t14-,18+,19-,24+/m1/s1
InChIKeyFGDDRNOYZWTTHE-WTHGULFGSA-N
XLogP3.82
TPSA87.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.53
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Related Compounds

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-[(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
(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
(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-[1-cyano-2-[4-(3-cyano-4-methylsulfonylphenyl)-2-fluorophenyl]ethyl]-2-azabicyclo[2.2.2]octane-3-carboxamide
CID 123748579
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
N-[1-cyano-2-(2-fluoro-4-phenylphenyl)ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 123140090
(1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(4-methylsulfinylphenyl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 90430661

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CS(=O)(=O)c1cc(-c2ccc(C[C@@H](C#N)CC(=O)[C@H]3N[C@@H]4CC[C@H]3C4)c(F)c2)ccc1F.
What is the InChIKey of (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?
The InChIKey is FGDDRNOYZWTTHE-WTHGULFGSA-N. The full InChI is InChI=1S/C24H24F2N2O3S/c1-32(30,31)23-12-16(5-7-20(23)25)15-2-3-17(21(26)11-15)8-14(13-27)9-22(29)24-18-4-6-19(10-18)28-24/h2-3,5,7,11-12,14,18-19,24,28H,4,6,8-10H2,1H3/t14-,18+,19-,24+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 458.53 g/mol, XLogP of 3.82, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 147494260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).