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

C19H22F2N4O3 — CID 167727638

IUPAC3-[6-[[[(1R,2R)-2-amino-4,4-difluorocyclopentyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESN[C@@H]1CC(F)(F)C[C@H]1NCc1ccc2c(c1)CN(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C19H22F2N4O3/c20-19(21)6-13(22)14(7-19)23-8-10-1-2-12-11(5-10)9-25(18(12)28)15-3-4-16(26)24-17(15)27/h1-2,5,13-15,23H,3-4,6-9,22H2,(H,24,26,27)/t13-,14-,15?/m1/s1
InChIKeyHPPHLTCUQUPWCB-GRKKQISMSA-N
MW392.41 g/mol
LogP0.66
Rot. Bonds4

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

3-[6-[[[(1R,2R)-2-amino-4,4-difluorocyclopentyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 167727638) has the molecular formula C19H22F2N4O3 and a molecular weight of 392.41 g/mol. Its IUPAC name is 3-[6-[[[(1R,2R)-2-amino-4,4-difluorocyclopentyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[6-[[[(1R,2R)-2-amino-4,4-difluorocyclopentyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID167727638
Molecular FormulaC19H22F2N4O3
Molecular Weight392.41 g/mol
Exact Mass392.17
IUPAC Name3-[6-[[[(1R,2R)-2-amino-4,4-difluorocyclopentyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESN[C@@H]1CC(F)(F)C[C@H]1NCc1ccc2c(c1)CN(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C19H22F2N4O3/c20-19(21)6-13(22)14(7-19)23-8-10-1-2-12-11(5-10)9-25(18(12)28)15-3-4-16(26)24-17(15)27/h1-2,5,13-15,23H,3-4,6-9,22H2,(H,24,26,27)/t13-,14-,15?/m1/s1
InChIKeyHPPHLTCUQUPWCB-GRKKQISMSA-N
XLogP0.66
TPSA104.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.41
LogP ≤ 50.66
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-[[[(1R,2R)-2-aminocyclopentyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167724206
3-[6-[[(1R,2S)-2-amino-4,4-difluorocyclohexyl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 170209338
3-[6-[[[(3R,4S)-4-fluoropyrrolidin-3-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167718776
3-[6-[[[(3R,4R)-4-hydroxypyrrolidin-3-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167721659
3-[6-[[[(3aS,6aR)-5-amino-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167717696
3-[6-[[[(2S)-2-bicyclo[2.2.2]octanyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 168960626
3-[6-[[[(1S,3R)-3-(aminomethyl)-3-fluorocyclopentyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167735791
[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylurea
CID 131740402
3-[6-[[[(2S,3R)-2-methylpyrrolidin-3-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167722165
3-[6-[[[(3R,4S)-3-hydroxypiperidin-4-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167736321
3-[6-[[[4-(aminomethyl)cyclohexyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167716001
3-[6-[[(1R,2S)-2-[(3,3-difluorocyclobutyl)methylamino]cyclohexyl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169068026

Frequently Asked Questions

What is the IUPAC name of 3-[6-[[[(1R,2R)-2-amino-4,4-difluorocyclopentyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[6-[[[(1R,2R)-2-amino-4,4-difluorocyclopentyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 167727638) is 3-[6-[[[(1R,2R)-2-amino-4,4-difluorocyclopentyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[6-[[[(1R,2R)-2-amino-4,4-difluorocyclopentyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[6-[[[(1R,2R)-2-amino-4,4-difluorocyclopentyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is N[C@@H]1CC(F)(F)C[C@H]1NCc1ccc2c(c1)CN(C1CCC(=O)NC1=O)C2=O.
What is the InChIKey of 3-[6-[[[(1R,2R)-2-amino-4,4-difluorocyclopentyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is HPPHLTCUQUPWCB-GRKKQISMSA-N. The full InChI is InChI=1S/C19H22F2N4O3/c20-19(21)6-13(22)14(7-19)23-8-10-1-2-12-11(5-10)9-25(18(12)28)15-3-4-16(26)24-17(15)27/h1-2,5,13-15,23H,3-4,6-9,22H2,(H,24,26,27)/t13-,14-,15?/m1/s1.
What are the key properties of 3-[6-[[[(1R,2R)-2-amino-4,4-difluorocyclopentyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[6-[[[(1R,2R)-2-amino-4,4-difluorocyclopentyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 392.41 g/mol, XLogP of 0.66, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[[[(1R,2R)-2-amino-4,4-difluorocyclopentyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 167727638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).