3-[6-[[[(2S)-4,4-difluoropyrrolidin-2-yl]methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C19H22F2N4O3 — CID 167719849

IUPAC3-[6-[[[(2S)-4,4-difluoropyrrolidin-2-yl]methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3cc(CNC[C@@H]4CC(F)(F)CN4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C19H22F2N4O3/c20-19(21)6-13(23-10-19)8-22-7-11-1-2-14-12(5-11)9-25(18(14)28)15-3-4-16(26)24-17(15)27/h1-2,5,13,15,22-23H,3-4,6-10H2,(H,24,26,27)/t13-,15?/m0/s1
InChIKeyVUOBRUAAOLOTPA-CFMCSPIPSA-N
MW392.41 g/mol
LogP0.53
Rot. Bonds5

About 3-[6-[[[(2S)-4,4-difluoropyrrolidin-2-yl]methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[[[(2S)-4,4-difluoropyrrolidin-2-yl]methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 167719849) has the molecular formula C19H22F2N4O3 and a molecular weight of 392.41 g/mol. Its IUPAC name is 3-[6-[[[(2S)-4,4-difluoropyrrolidin-2-yl]methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[6-[[[(2S)-4,4-difluoropyrrolidin-2-yl]methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID167719849
Molecular FormulaC19H22F2N4O3
Molecular Weight392.41 g/mol
Exact Mass392.17
IUPAC Name3-[6-[[[(2S)-4,4-difluoropyrrolidin-2-yl]methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3cc(CNC[C@@H]4CC(F)(F)CN4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C19H22F2N4O3/c20-19(21)6-13(23-10-19)8-22-7-11-1-2-14-12(5-11)9-25(18(14)28)15-3-4-16(26)24-17(15)27/h1-2,5,13,15,22-23H,3-4,6-10H2,(H,24,26,27)/t13-,15?/m0/s1
InChIKeyVUOBRUAAOLOTPA-CFMCSPIPSA-N
XLogP0.53
TPSA90.54 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.41
LogP ≤ 50.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[6-[[(2,2-difluoro-5-azaspiro[2.4]heptan-6-yl)methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167735921
5-[[(4,4-difluoropyrrolidin-2-yl)methylamino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167731728
3-[6-[(morpholin-3-ylmethylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167741976
3-[6-[(5-azaspiro[3.4]octan-6-ylmethylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167723022
3-[3-oxo-6-[[[6-(trifluoromethyl)morpholin-3-yl]methylamino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167714463
3-[6-[[(2,2-dimethylpiperidin-4-yl)methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167729462
3-[6-[[(2,2-dimethylazetidin-3-yl)methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167724769
N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]formamide
CID 130219683
3-[6-[[2-(ethylamino)ethylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167736726
3-[6-[(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-3-ylmethylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167721577
3-[6-[[[3-(aminomethyl)phenyl]methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167730252
3-[6-[[[3-(methylaminomethyl)phenyl]methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167736958

Frequently Asked Questions

What is the IUPAC name of 3-[6-[[[(2S)-4,4-difluoropyrrolidin-2-yl]methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[6-[[[(2S)-4,4-difluoropyrrolidin-2-yl]methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 167719849) is 3-[6-[[[(2S)-4,4-difluoropyrrolidin-2-yl]methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[6-[[[(2S)-4,4-difluoropyrrolidin-2-yl]methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[6-[[[(2S)-4,4-difluoropyrrolidin-2-yl]methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3cc(CNC[C@@H]4CC(F)(F)CN4)ccc3C2=O)C(=O)N1.
What is the InChIKey of 3-[6-[[[(2S)-4,4-difluoropyrrolidin-2-yl]methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is VUOBRUAAOLOTPA-CFMCSPIPSA-N. The full InChI is InChI=1S/C19H22F2N4O3/c20-19(21)6-13(23-10-19)8-22-7-11-1-2-14-12(5-11)9-25(18(14)28)15-3-4-16(26)24-17(15)27/h1-2,5,13,15,22-23H,3-4,6-10H2,(H,24,26,27)/t13-,15?/m0/s1.
What are the key properties of 3-[6-[[[(2S)-4,4-difluoropyrrolidin-2-yl]methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[6-[[[(2S)-4,4-difluoropyrrolidin-2-yl]methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 392.41 g/mol, XLogP of 0.53, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[[[(2S)-4,4-difluoropyrrolidin-2-yl]methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 167719849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).