(2R)-4-[(1R,3S,4S)-2-azabicyclo[2.2.1]heptan-3-yl]-2-[[2-fluoro-4-(4-methylsulfinylphenyl)phenyl]methyl]-4-oxobutanenitrile

C24H25FN2O2S — CID 147304164

IUPAC(2R)-4-[(1R,3S,4S)-2-azabicyclo[2.2.1]heptan-3-yl]-2-[[2-fluoro-4-(4-methylsulfinylphenyl)phenyl]methyl]-4-oxobutanenitrile
SMILESCS(=O)c1ccc(-c2ccc(C[C@@H](C#N)CC(=O)[C@H]3N[C@@H]4CC[C@H]3C4)c(F)c2)cc1
InChIInChI=1S/C24H25FN2O2S/c1-30(29)21-8-5-16(6-9-21)17-2-3-18(22(25)13-17)10-15(14-26)11-23(28)24-19-4-7-20(12-19)27-24/h2-3,5-6,8-9,13,15,19-20,24,27H,4,7,10-12H2,1H3/t15-,19+,20-,24+,30?/m1/s1
InChIKeyCWRIEXOTYUFPDA-SITZKJFYSA-N
MW424.54 g/mol
LogP4.01
Rot. Bonds7

About (2R)-4-[(1R,3S,4S)-2-azabicyclo[2.2.1]heptan-3-yl]-2-[[2-fluoro-4-(4-methylsulfinylphenyl)phenyl]methyl]-4-oxobutanenitrile

(2R)-4-[(1R,3S,4S)-2-azabicyclo[2.2.1]heptan-3-yl]-2-[[2-fluoro-4-(4-methylsulfinylphenyl)phenyl]methyl]-4-oxobutanenitrile (PubChem CID 147304164) has the molecular formula C24H25FN2O2S and a molecular weight of 424.54 g/mol. Its IUPAC name is (2R)-4-[(1R,3S,4S)-2-azabicyclo[2.2.1]heptan-3-yl]-2-[[2-fluoro-4-(4-methylsulfinylphenyl)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-methylsulfinylphenyl)phenyl]methyl]-4-oxobutanenitrile
PubChem CID147304164
Molecular FormulaC24H25FN2O2S
Molecular Weight424.54 g/mol
Exact Mass424.16
IUPAC Name(2R)-4-[(1R,3S,4S)-2-azabicyclo[2.2.1]heptan-3-yl]-2-[[2-fluoro-4-(4-methylsulfinylphenyl)phenyl]methyl]-4-oxobutanenitrile
SMILESCS(=O)c1ccc(-c2ccc(C[C@@H](C#N)CC(=O)[C@H]3N[C@@H]4CC[C@H]3C4)c(F)c2)cc1
InChIInChI=1S/C24H25FN2O2S/c1-30(29)21-8-5-16(6-9-21)17-2-3-18(22(25)13-17)10-15(14-26)11-23(28)24-19-4-7-20(12-19)27-24/h2-3,5-6,8-9,13,15,19-20,24,27H,4,7,10-12H2,1H3/t15-,19+,20-,24+,30?/m1/s1
InChIKeyCWRIEXOTYUFPDA-SITZKJFYSA-N
XLogP4.01
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.54
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2R)-4-[(1R,3S,4S)-2-azabicyclo[2.2.1]heptan-3-yl]-2-[[2-fluoro-4-(4-methylsulfinylphenyl)phenyl]methyl]-4-oxobutanenitrile with MolForge

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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
(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
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,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
(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
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-[[4-[3-(dimethylamino)piperidin-1-yl]-2-fluorophenyl]methyl]-4-oxobutanenitrile
CID 153269711
N-[1-cyano-2-(2-fluoro-4-phenylphenyl)ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 123140090
(1R,3S)-N-[1-cyano-2-[2-fluoro-4-[4-(methylsulfanylamino)phenyl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 155275996
(2R)-4-[(1R,3S,4S)-2-azabicyclo[2.2.1]heptan-3-yl]-2-[[2-fluoro-4-[1-(oxolan-3-yl)-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-b]pyrrol-5-yl]phenyl]methyl]-4-oxobutanenitrile
CID 146744487
(1R,3S)-N-[2-[4-(4-carbamoylphenyl)-2-fluorophenyl]-1-cyanoethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 155276391
(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(1,1-dimethyl-3-oxo-2-benzofuran-5-yl)-2-fluorophenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 90430865

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-methylsulfinylphenyl)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-methylsulfinylphenyl)phenyl]methyl]-4-oxobutanenitrile (CID 147304164) is (2R)-4-[(1R,3S,4S)-2-azabicyclo[2.2.1]heptan-3-yl]-2-[[2-fluoro-4-(4-methylsulfinylphenyl)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-methylsulfinylphenyl)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-methylsulfinylphenyl)phenyl]methyl]-4-oxobutanenitrile is CS(=O)c1ccc(-c2ccc(C[C@@H](C#N)CC(=O)[C@H]3N[C@@H]4CC[C@H]3C4)c(F)c2)cc1.
What is the InChIKey of (2R)-4-[(1R,3S,4S)-2-azabicyclo[2.2.1]heptan-3-yl]-2-[[2-fluoro-4-(4-methylsulfinylphenyl)phenyl]methyl]-4-oxobutanenitrile?
The InChIKey is CWRIEXOTYUFPDA-SITZKJFYSA-N. The full InChI is InChI=1S/C24H25FN2O2S/c1-30(29)21-8-5-16(6-9-21)17-2-3-18(22(25)13-17)10-15(14-26)11-23(28)24-19-4-7-20(12-19)27-24/h2-3,5-6,8-9,13,15,19-20,24,27H,4,7,10-12H2,1H3/t15-,19+,20-,24+,30?/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-methylsulfinylphenyl)phenyl]methyl]-4-oxobutanenitrile?
(2R)-4-[(1R,3S,4S)-2-azabicyclo[2.2.1]heptan-3-yl]-2-[[2-fluoro-4-(4-methylsulfinylphenyl)phenyl]methyl]-4-oxobutanenitrile has a molecular weight of 424.54 g/mol, XLogP of 4.01, 7 rotatable bonds, 1 hydrogen bond donors, and 4 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-methylsulfinylphenyl)phenyl]methyl]-4-oxobutanenitrile is sourced from PubChem (CID 147304164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).