2-[2-[6-(4-fluoro-1-methylpyrazol-5-yl)-3-oxo-1H-isoindol-2-yl]-3-(3-fluorophenyl)propyl]isoindole-1,3-dione

C29H22F2N4O3 — CID 123465113

About 2-[2-[6-(4-fluoro-1-methylpyrazol-5-yl)-3-oxo-1H-isoindol-2-yl]-3-(3-fluorophenyl)propyl]isoindole-1,3-dione

2-[2-[6-(4-fluoro-1-methylpyrazol-5-yl)-3-oxo-1H-isoindol-2-yl]-3-(3-fluorophenyl)propyl]isoindole-1,3-dione (PubChem CID 123465113) has the molecular formula C29H22F2N4O3 and a molecular weight of 512.52 g/mol. Its IUPAC name is 2-[2-[6-(4-fluoro-1-methylpyrazol-5-yl)-3-oxo-1H-isoindol-2-yl]-3-(3-fluorophenyl)propyl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-[2-[6-(4-fluoro-1-methylpyrazol-5-yl)-3-oxo-1H-isoindol-2-yl]-3-(3-fluorophenyl)propyl]isoindole-1,3-dione
• PubChem CID: 123465113
• Molecular Formula: C29H22F2N4O3
• Molecular Weight: 512.52 g/mol
• Exact Mass: 512.17
• IUPAC Name: 2-[2-[6-(4-fluoro-1-methylpyrazol-5-yl)-3-oxo-1H-isoindol-2-yl]-3-(3-fluorophenyl)propyl]isoindole-1,3-dione
• SMILES: Cn1ncc(F)c1-c1ccc2c(c1)CN(C(Cc1cccc(F)c1)CN1C(=O)c3ccccc3C1=O)C2=O
• InChI: InChI=1S/C29H22F2N4O3/c1-33-26(25(31)14-32-33)18-9-10-22-19(13-18)15-34(27(22)36)21(12-17-5-4-6-20(30)11-17)16-35-28(37)23-7-2-3-8-24(23)29(35)38/h2-11,13-14,21H,12,15-16H2,1H3
• InChIKey: MMFIDXMKFBJDNU-UHFFFAOYSA-N
• XLogP: 4.23
• TPSA: 75.51 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.52
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	0
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 2-[2-[6-(4-fluoro-1-methylpyrazol-5-yl)-3-oxo-1H-isoindol-2-yl]-3-(3-fluorophenyl)propyl]isoindole-1,3-dione?

The IUPAC name of 2-[2-[6-(4-fluoro-1-methylpyrazol-5-yl)-3-oxo-1H-isoindol-2-yl]-3-(3-fluorophenyl)propyl]isoindole-1,3-dione (CID 123465113) is 2-[2-[6-(4-fluoro-1-methylpyrazol-5-yl)-3-oxo-1H-isoindol-2-yl]-3-(3-fluorophenyl)propyl]isoindole-1,3-dione.

What is the SMILES notation for 2-[2-[6-(4-fluoro-1-methylpyrazol-5-yl)-3-oxo-1H-isoindol-2-yl]-3-(3-fluorophenyl)propyl]isoindole-1,3-dione?

The canonical SMILES for 2-[2-[6-(4-fluoro-1-methylpyrazol-5-yl)-3-oxo-1H-isoindol-2-yl]-3-(3-fluorophenyl)propyl]isoindole-1,3-dione is Cn1ncc(F)c1-c1ccc2c(c1)CN(C(Cc1cccc(F)c1)CN1C(=O)c3ccccc3C1=O)C2=O.

What is the InChIKey of 2-[2-[6-(4-fluoro-1-methylpyrazol-5-yl)-3-oxo-1H-isoindol-2-yl]-3-(3-fluorophenyl)propyl]isoindole-1,3-dione?

The InChIKey is MMFIDXMKFBJDNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22F2N4O3/c1-33-26(25(31)14-32-33)18-9-10-22-19(13-18)15-34(27(22)36)21(12-17-5-4-6-20(30)11-17)16-35-28(37)23-7-2-3-8-24(23)29(35)38/h2-11,13-14,21H,12,15-16H2,1H3.

What are the key properties of 2-[2-[6-(4-fluoro-1-methylpyrazol-5-yl)-3-oxo-1H-isoindol-2-yl]-3-(3-fluorophenyl)propyl]isoindole-1,3-dione?

2-[2-[6-(4-fluoro-1-methylpyrazol-5-yl)-3-oxo-1H-isoindol-2-yl]-3-(3-fluorophenyl)propyl]isoindole-1,3-dione has a molecular weight of 512.52 g/mol, XLogP of 4.23, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[6-(4-fluoro-1-methylpyrazol-5-yl)-3-oxo-1H-isoindol-2-yl]-3-(3-fluorophenyl)propyl]isoindole-1,3-dione is sourced from PubChem (CID 123465113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).