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

C29H21F2IN4O3 — CID 89499760

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

2-[(2S)-3-(3,5-difluorophenyl)-2-[6-(4-iodo-1-methylpyrazol-5-yl)-3-oxo-1H-isoindol-2-yl]propyl]isoindole-1,3-dione (PubChem CID 89499760) has the molecular formula C29H21F2IN4O3 and a molecular weight of 638.41 g/mol. Its IUPAC name is 2-[(2S)-3-(3,5-difluorophenyl)-2-[6-(4-iodo-1-methylpyrazol-5-yl)-3-oxo-1H-isoindol-2-yl]propyl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-[(2S)-3-(3,5-difluorophenyl)-2-[6-(4-iodo-1-methylpyrazol-5-yl)-3-oxo-1H-isoindol-2-yl]propyl]isoindole-1,3-dione
• PubChem CID: 89499760
• Molecular Formula: C29H21F2IN4O3
• Molecular Weight: 638.41 g/mol
• Exact Mass: 638.06
• IUPAC Name: 2-[(2S)-3-(3,5-difluorophenyl)-2-[6-(4-iodo-1-methylpyrazol-5-yl)-3-oxo-1H-isoindol-2-yl]propyl]isoindole-1,3-dione
• SMILES: Cn1ncc(I)c1-c1ccc2c(c1)CN([C@@H](Cc1cc(F)cc(F)c1)CN1C(=O)c3ccccc3C1=O)C2=O
• InChI: InChI=1S/C29H21F2IN4O3/c1-34-26(25(32)13-33-34)17-6-7-22-18(11-17)14-35(27(22)37)21(10-16-8-19(30)12-20(31)9-16)15-36-28(38)23-4-2-3-5-24(23)29(36)39/h2-9,11-13,21H,10,14-15H2,1H3/t21-/m0/s1
• InChIKey: SHQPARFJKSYGOH-NRFANRHFSA-N
• XLogP: 4.83
• TPSA: 75.51 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	638.41
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-3-(3,5-difluorophenyl)-2-[6-(4-iodo-1-methylpyrazol-5-yl)-3-oxo-1H-isoindol-2-yl]propyl]isoindole-1,3-dione?

The IUPAC name of 2-[(2S)-3-(3,5-difluorophenyl)-2-[6-(4-iodo-1-methylpyrazol-5-yl)-3-oxo-1H-isoindol-2-yl]propyl]isoindole-1,3-dione (CID 89499760) is 2-[(2S)-3-(3,5-difluorophenyl)-2-[6-(4-iodo-1-methylpyrazol-5-yl)-3-oxo-1H-isoindol-2-yl]propyl]isoindole-1,3-dione.

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

The canonical SMILES for 2-[(2S)-3-(3,5-difluorophenyl)-2-[6-(4-iodo-1-methylpyrazol-5-yl)-3-oxo-1H-isoindol-2-yl]propyl]isoindole-1,3-dione is Cn1ncc(I)c1-c1ccc2c(c1)CN([C@@H](Cc1cc(F)cc(F)c1)CN1C(=O)c3ccccc3C1=O)C2=O.

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

The InChIKey is SHQPARFJKSYGOH-NRFANRHFSA-N. The full InChI is InChI=1S/C29H21F2IN4O3/c1-34-26(25(32)13-33-34)17-6-7-22-18(11-17)14-35(27(22)37)21(10-16-8-19(30)12-20(31)9-16)15-36-28(38)23-4-2-3-5-24(23)29(36)39/h2-9,11-13,21H,10,14-15H2,1H3/t21-/m0/s1.

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

2-[(2S)-3-(3,5-difluorophenyl)-2-[6-(4-iodo-1-methylpyrazol-5-yl)-3-oxo-1H-isoindol-2-yl]propyl]isoindole-1,3-dione has a molecular weight of 638.41 g/mol, XLogP of 4.83, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-3-(3,5-difluorophenyl)-2-[6-(4-iodo-1-methylpyrazol-5-yl)-3-oxo-1H-isoindol-2-yl]propyl]isoindole-1,3-dione is sourced from PubChem (CID 89499760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).