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

C25H26F2N4O3 — CID 167727399

IUPAC3-[6-[[(3S,4R)-3-amino-4-[difluoro(phenyl)methyl]pyrrolidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESN[C@@H]1CN(Cc2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)C[C@H]1C(F)(F)c1ccccc1
InChIInChI=1S/C25H26F2N4O3/c26-25(27,17-4-2-1-3-5-17)19-13-30(14-20(19)28)11-15-6-7-18-16(10-15)12-31(24(18)34)21-8-9-22(32)29-23(21)33/h1-7,10,19-21H,8-9,11-14,28H2,(H,29,32,33)/t19-,20-,21?/m1/s1
InChIKeyQMBOOMMFNSGALT-OSBQEZSISA-N
MW468.50 g/mol
LogP2.00
Rot. Bonds5

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

3-[6-[[(3S,4R)-3-amino-4-[difluoro(phenyl)methyl]pyrrolidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 167727399) has the molecular formula C25H26F2N4O3 and a molecular weight of 468.50 g/mol. Its IUPAC name is 3-[6-[[(3S,4R)-3-amino-4-[difluoro(phenyl)methyl]pyrrolidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[6-[[(3S,4R)-3-amino-4-[difluoro(phenyl)methyl]pyrrolidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID167727399
Molecular FormulaC25H26F2N4O3
Molecular Weight468.50 g/mol
Exact Mass468.20
IUPAC Name3-[6-[[(3S,4R)-3-amino-4-[difluoro(phenyl)methyl]pyrrolidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESN[C@@H]1CN(Cc2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)C[C@H]1C(F)(F)c1ccccc1
InChIInChI=1S/C25H26F2N4O3/c26-25(27,17-4-2-1-3-5-17)19-13-30(14-20(19)28)11-15-6-7-18-16(10-15)12-31(24(18)34)21-8-9-22(32)29-23(21)33/h1-7,10,19-21H,8-9,11-14,28H2,(H,29,32,33)/t19-,20-,21?/m1/s1
InChIKeyQMBOOMMFNSGALT-OSBQEZSISA-N
XLogP2.00
TPSA95.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.50
LogP ≤ 52.00
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-[5-[[(3S,4R)-3-amino-4-[difluoro(phenyl)methyl]pyrrolidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167718537
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-[6-[[(3S,5S)-3-amino-5-fluoropiperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167726415
3-[6-[[(3R)-3-aminopyrrolidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167741414
3-[6-[(4-amino-3-ethylpiperidin-1-yl)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167721276
3-[6-[[(4aS,7aR)-6-amino-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-2-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167716084
3-[6-[(4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167732850
3-[6-[[(3R,4R)-4-amino-3-(hydroxymethyl)piperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167717028
3-[6-[[3-(azetidin-3-ylmethyl)azetidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167727588
3-[6-[(3-amino-4,4-difluoro-3-methylpyrrolidin-1-yl)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167717047
3-[5-[(3-aminoazetidin-1-yl)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167734218
3-[6-[(3-amino-2,3,4,5-tetrahydro-1-benzazepin-1-yl)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167740062

Frequently Asked Questions

What is the IUPAC name of 3-[6-[[(3S,4R)-3-amino-4-[difluoro(phenyl)methyl]pyrrolidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[6-[[(3S,4R)-3-amino-4-[difluoro(phenyl)methyl]pyrrolidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 167727399) is 3-[6-[[(3S,4R)-3-amino-4-[difluoro(phenyl)methyl]pyrrolidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[6-[[(3S,4R)-3-amino-4-[difluoro(phenyl)methyl]pyrrolidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[6-[[(3S,4R)-3-amino-4-[difluoro(phenyl)methyl]pyrrolidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is N[C@@H]1CN(Cc2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)C[C@H]1C(F)(F)c1ccccc1.
What is the InChIKey of 3-[6-[[(3S,4R)-3-amino-4-[difluoro(phenyl)methyl]pyrrolidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is QMBOOMMFNSGALT-OSBQEZSISA-N. The full InChI is InChI=1S/C25H26F2N4O3/c26-25(27,17-4-2-1-3-5-17)19-13-30(14-20(19)28)11-15-6-7-18-16(10-15)12-31(24(18)34)21-8-9-22(32)29-23(21)33/h1-7,10,19-21H,8-9,11-14,28H2,(H,29,32,33)/t19-,20-,21?/m1/s1.
What are the key properties of 3-[6-[[(3S,4R)-3-amino-4-[difluoro(phenyl)methyl]pyrrolidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[6-[[(3S,4R)-3-amino-4-[difluoro(phenyl)methyl]pyrrolidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 468.50 g/mol, XLogP of 2.00, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[[(3S,4R)-3-amino-4-[difluoro(phenyl)methyl]pyrrolidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 167727399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).