(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

C27H35FN4O2 — CID 146744487

IUPAC(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
SMILESN#C[C@@H](CC(=O)[C@H]1N[C@@H]2CC[C@H]1C2)Cc1ccc(N2CC3CCN(C4CCOC4)C3C2)cc1F
InChIInChI=1S/C27H35FN4O2/c28-24-12-22(31-14-20-5-7-32(25(20)15-31)23-6-8-34-16-23)4-2-18(24)9-17(13-29)10-26(33)27-19-1-3-21(11-19)30-27/h2,4,12,17,19-21,23,25,27,30H,1,3,5-11,14-16H2/t17-,19+,20?,21-,23?,25?,27+/m1/s1
InChIKeyRLSRUNPUUCYZOL-HFMYFFBRSA-N
MW466.60 g/mol
LogP2.91
Rot. Bonds7

About (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

(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 (PubChem CID 146744487) has the molecular formula C27H35FN4O2 and a molecular weight of 466.60 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID146744487
Molecular FormulaC27H35FN4O2
Molecular Weight466.60 g/mol
Exact Mass466.27
IUPAC Name(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
SMILESN#C[C@@H](CC(=O)[C@H]1N[C@@H]2CC[C@H]1C2)Cc1ccc(N2CC3CCN(C4CCOC4)C3C2)cc1F
InChIInChI=1S/C27H35FN4O2/c28-24-12-22(31-14-20-5-7-32(25(20)15-31)23-6-8-34-16-23)4-2-18(24)9-17(13-29)10-26(33)27-19-1-3-21(11-19)30-27/h2,4,12,17,19-21,23,25,27,30H,1,3,5-11,14-16H2/t17-,19+,20?,21-,23?,25?,27+/m1/s1
InChIKeyRLSRUNPUUCYZOL-HFMYFFBRSA-N
XLogP2.91
TPSA68.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.60
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Related Compounds

(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-[(1S)-1-cyano-2-[2-fluoro-4-[2-(oxetan-3-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 140700143
tert-butyl (1R,3S,4S)-3-[[(1S)-1-cyano-2-[2-fluoro-4-[1-(oxolan-3-yl)-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-b]pyrrol-5-yl]phenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 90430508
(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,3S,4S)-2-azabicyclo[2.2.1]heptan-3-yl]-2-[[2-fluoro-4-(4-fluoro-3-methylsulfonylphenyl)phenyl]methyl]-4-oxobutanenitrile
CID 147494260
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
N-[(1S)-1-cyano-2-[2-fluoro-4-(5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 144701107
tert-butyl (1R,3S,4S)-3-[(3R)-3-cyano-4-[2-fluoro-4-[1-(oxetan-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]phenyl]butanoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 152884743
N-[(1S)-1-cyano-2-[4-(2,6-diazaspiro[3.3]heptan-2-yl)-2-fluorophenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 144701237
N-[1-cyano-2-[2-fluoro-4-(4-phenylpiperazin-1-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 123773431
N-[1-cyano-2-[2-fluoro-4-(4-methylpiperazin-1-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 123977767

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-[1-(oxolan-3-yl)-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-b]pyrrol-5-yl]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-[1-(oxolan-3-yl)-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-b]pyrrol-5-yl]phenyl]methyl]-4-oxobutanenitrile (CID 146744487) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is N#C[C@@H](CC(=O)[C@H]1N[C@@H]2CC[C@H]1C2)Cc1ccc(N2CC3CCN(C4CCOC4)C3C2)cc1F.
What is the InChIKey of (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?
The InChIKey is RLSRUNPUUCYZOL-HFMYFFBRSA-N. The full InChI is InChI=1S/C27H35FN4O2/c28-24-12-22(31-14-20-5-7-32(25(20)15-31)23-6-8-34-16-23)4-2-18(24)9-17(13-29)10-26(33)27-19-1-3-21(11-19)30-27/h2,4,12,17,19-21,23,25,27,30H,1,3,5-11,14-16H2/t17-,19+,20?,21-,23?,25?,27+/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-[1-(oxolan-3-yl)-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-b]pyrrol-5-yl]phenyl]methyl]-4-oxobutanenitrile?
(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 has a molecular weight of 466.60 g/mol, XLogP of 2.91, 7 rotatable bonds, 1 hydrogen bond donors, and 6 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-[1-(oxolan-3-yl)-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-b]pyrrol-5-yl]phenyl]methyl]-4-oxobutanenitrile is sourced from PubChem (CID 146744487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).