3-[6-[(3-amino-4,4-difluoro-3-methylpyrrolidin-1-yl)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C19H22F2N4O3 — CID 167717047

IUPAC3-[6-[(3-amino-4,4-difluoro-3-methylpyrrolidin-1-yl)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCC1(N)CN(Cc2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)CC1(F)F
InChIInChI=1S/C19H22F2N4O3/c1-18(22)9-24(10-19(18,20)21)7-11-2-3-13-12(6-11)8-25(17(13)28)14-4-5-15(26)23-16(14)27/h2-3,6,14H,4-5,7-10,22H2,1H3,(H,23,26,27)
InChIKeyCHEALROXRKEFKW-UHFFFAOYSA-N
MW392.41 g/mol
LogP0.62
Rot. Bonds3

About 3-[6-[(3-amino-4,4-difluoro-3-methylpyrrolidin-1-yl)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[(3-amino-4,4-difluoro-3-methylpyrrolidin-1-yl)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 167717047) has the molecular formula C19H22F2N4O3 and a molecular weight of 392.41 g/mol. Its IUPAC name is 3-[6-[(3-amino-4,4-difluoro-3-methylpyrrolidin-1-yl)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[6-[(3-amino-4,4-difluoro-3-methylpyrrolidin-1-yl)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID167717047
Molecular FormulaC19H22F2N4O3
Molecular Weight392.41 g/mol
Exact Mass392.17
IUPAC Name3-[6-[(3-amino-4,4-difluoro-3-methylpyrrolidin-1-yl)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCC1(N)CN(Cc2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)CC1(F)F
InChIInChI=1S/C19H22F2N4O3/c1-18(22)9-24(10-19(18,20)21)7-11-2-3-13-12(6-11)8-25(17(13)28)14-4-5-15(26)23-16(14)27/h2-3,6,14H,4-5,7-10,22H2,1H3,(H,23,26,27)
InChIKeyCHEALROXRKEFKW-UHFFFAOYSA-N
XLogP0.62
TPSA95.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.41
LogP ≤ 50.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

3-[6-[[(3aR,6aS)-3a,6a-dimethyl-2,3,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167731318
3-[6-(3,7-diazatricyclo[3.3.2.01,5]decan-3-ylmethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167735016
3-[6-[[3-(1-amino-2-methylpropan-2-yl)-3-hydroxyazetidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167738420
3-[6-[(4-amino-2-azabicyclo[2.1.1]hexan-2-yl)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167731464
3-[6-[(1-amino-3-azabicyclo[3.2.1]octan-3-yl)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167739961
3-[6-[(5-amino-2-azaspiro[3.4]octan-2-yl)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167724911
3-[6-[[(3R)-3-aminopyrrolidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167741414
3-[6-[[4-(methylamino)piperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167734657
3-[6-[[(1S,5R)-6-amino-3-azabicyclo[3.1.1]heptan-3-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167716957
3-[3-oxo-6-(2,3,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-ylmethyl)-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167726598
3-[6-[[(1S,5R)-1-(aminomethyl)-3-azabicyclo[3.2.0]heptan-3-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167732926
3-[6-[[(3aR,8aS)-2,3,3a,4,5,7,8,8a-octahydro-1H-pyrrolo[3,4-d]azepin-6-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167716932

Frequently Asked Questions

What is the IUPAC name of 3-[6-[(3-amino-4,4-difluoro-3-methylpyrrolidin-1-yl)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[6-[(3-amino-4,4-difluoro-3-methylpyrrolidin-1-yl)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 167717047) is 3-[6-[(3-amino-4,4-difluoro-3-methylpyrrolidin-1-yl)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[6-[(3-amino-4,4-difluoro-3-methylpyrrolidin-1-yl)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[6-[(3-amino-4,4-difluoro-3-methylpyrrolidin-1-yl)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is CC1(N)CN(Cc2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)CC1(F)F.
What is the InChIKey of 3-[6-[(3-amino-4,4-difluoro-3-methylpyrrolidin-1-yl)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is CHEALROXRKEFKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F2N4O3/c1-18(22)9-24(10-19(18,20)21)7-11-2-3-13-12(6-11)8-25(17(13)28)14-4-5-15(26)23-16(14)27/h2-3,6,14H,4-5,7-10,22H2,1H3,(H,23,26,27).
What are the key properties of 3-[6-[(3-amino-4,4-difluoro-3-methylpyrrolidin-1-yl)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[6-[(3-amino-4,4-difluoro-3-methylpyrrolidin-1-yl)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 392.41 g/mol, XLogP of 0.62, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[(3-amino-4,4-difluoro-3-methylpyrrolidin-1-yl)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 167717047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).