3-[6-[3-fluoro-4-[[2-(4-fluorophenyl)azetidin-1-yl]methyl]-2-pyridinyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C28H24F2N4O3 — CID 170649469

About 3-[6-[3-fluoro-4-[[2-(4-fluorophenyl)azetidin-1-yl]methyl]-2-pyridinyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[3-fluoro-4-[[2-(4-fluorophenyl)azetidin-1-yl]methyl]-2-pyridinyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 170649469) has the molecular formula C28H24F2N4O3 and a molecular weight of 502.52 g/mol. Its IUPAC name is 3-[6-[3-fluoro-4-[[2-(4-fluorophenyl)azetidin-1-yl]methyl]-2-pyridinyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[3-fluoro-4-[[2-(4-fluorophenyl)azetidin-1-yl]methyl]-2-pyridinyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 170649469
• Molecular Formula: C28H24F2N4O3
• Molecular Weight: 502.52 g/mol
• Exact Mass: 502.18
• IUPAC Name: 3-[6-[3-fluoro-4-[[2-(4-fluorophenyl)azetidin-1-yl]methyl]-2-pyridinyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: O=C1CCC(N2Cc3cc(-c4nccc(CN5CCC5c5ccc(F)cc5)c4F)ccc3C2=O)C(=O)N1
• InChI: InChI=1S/C28H24F2N4O3/c29-20-4-1-16(2-5-20)22-10-12-33(22)14-18-9-11-31-26(25(18)30)17-3-6-21-19(13-17)15-34(28(21)37)23-7-8-24(35)32-27(23)36/h1-6,9,11,13,22-23H,7-8,10,12,14-15H2,(H,32,35,36)
• InChIKey: WJLFZAGWKORTPI-UHFFFAOYSA-N
• XLogP: 3.73
• TPSA: 82.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.52
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[6-[3-fluoro-4-[[2-(4-fluorophenyl)azetidin-1-yl]methyl]-2-pyridinyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[3-fluoro-4-[[2-(4-fluorophenyl)azetidin-1-yl]methyl]-2-pyridinyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 170649469) is 3-[6-[3-fluoro-4-[[2-(4-fluorophenyl)azetidin-1-yl]methyl]-2-pyridinyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[6-[3-fluoro-4-[[2-(4-fluorophenyl)azetidin-1-yl]methyl]-2-pyridinyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[6-[3-fluoro-4-[[2-(4-fluorophenyl)azetidin-1-yl]methyl]-2-pyridinyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3cc(-c4nccc(CN5CCC5c5ccc(F)cc5)c4F)ccc3C2=O)C(=O)N1.

What is the InChIKey of 3-[6-[3-fluoro-4-[[2-(4-fluorophenyl)azetidin-1-yl]methyl]-2-pyridinyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is WJLFZAGWKORTPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F2N4O3/c29-20-4-1-16(2-5-20)22-10-12-33(22)14-18-9-11-31-26(25(18)30)17-3-6-21-19(13-17)15-34(28(21)37)23-7-8-24(35)32-27(23)36/h1-6,9,11,13,22-23H,7-8,10,12,14-15H2,(H,32,35,36).

What are the key properties of 3-[6-[3-fluoro-4-[[2-(4-fluorophenyl)azetidin-1-yl]methyl]-2-pyridinyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[6-[3-fluoro-4-[[2-(4-fluorophenyl)azetidin-1-yl]methyl]-2-pyridinyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 502.52 g/mol, XLogP of 3.73, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[3-fluoro-4-[[2-(4-fluorophenyl)azetidin-1-yl]methyl]-2-pyridinyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 170649469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).