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

C30H28F2N4O4 — CID 170649394

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

3-[6-[3-fluoro-4-[[4-(4-fluorophenyl)-4-hydroxy-2-methylpyrrolidin-1-yl]methyl]-2-pyridinyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 170649394) has the molecular formula C30H28F2N4O4 and a molecular weight of 546.57 g/mol. Its IUPAC name is 3-[6-[3-fluoro-4-[[4-(4-fluorophenyl)-4-hydroxy-2-methylpyrrolidin-1-yl]methyl]-2-pyridinyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[3-fluoro-4-[[4-(4-fluorophenyl)-4-hydroxy-2-methylpyrrolidin-1-yl]methyl]-2-pyridinyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 170649394
• Molecular Formula: C30H28F2N4O4
• Molecular Weight: 546.57 g/mol
• Exact Mass: 546.21
• IUPAC Name: 3-[6-[3-fluoro-4-[[4-(4-fluorophenyl)-4-hydroxy-2-methylpyrrolidin-1-yl]methyl]-2-pyridinyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: CC1CC(O)(c2ccc(F)cc2)CN1Cc1ccnc(-c2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)c1F
• InChI: InChI=1S/C30H28F2N4O4/c1-17-13-30(40,21-3-5-22(31)6-4-21)16-35(17)14-19-10-11-33-27(26(19)32)18-2-7-23-20(12-18)15-36(29(23)39)24-8-9-25(37)34-28(24)38/h2-7,10-12,17,24,40H,8-9,13-16H2,1H3,(H,34,37,38)
• InChIKey: NDIVXGTVYPOVOI-UHFFFAOYSA-N
• XLogP: 3.27
• TPSA: 102.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.57
LogP ≤ 5	3.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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

The IUPAC name of 3-[6-[3-fluoro-4-[[4-(4-fluorophenyl)-4-hydroxy-2-methylpyrrolidin-1-yl]methyl]-2-pyridinyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 170649394) is 3-[6-[3-fluoro-4-[[4-(4-fluorophenyl)-4-hydroxy-2-methylpyrrolidin-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-[[4-(4-fluorophenyl)-4-hydroxy-2-methylpyrrolidin-1-yl]methyl]-2-pyridinyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[6-[3-fluoro-4-[[4-(4-fluorophenyl)-4-hydroxy-2-methylpyrrolidin-1-yl]methyl]-2-pyridinyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is CC1CC(O)(c2ccc(F)cc2)CN1Cc1ccnc(-c2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)c1F.

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

The InChIKey is NDIVXGTVYPOVOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28F2N4O4/c1-17-13-30(40,21-3-5-22(31)6-4-21)16-35(17)14-19-10-11-33-27(26(19)32)18-2-7-23-20(12-18)15-36(29(23)39)24-8-9-25(37)34-28(24)38/h2-7,10-12,17,24,40H,8-9,13-16H2,1H3,(H,34,37,38).

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

3-[6-[3-fluoro-4-[[4-(4-fluorophenyl)-4-hydroxy-2-methylpyrrolidin-1-yl]methyl]-2-pyridinyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 546.57 g/mol, XLogP of 3.27, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[3-fluoro-4-[[4-(4-fluorophenyl)-4-hydroxy-2-methylpyrrolidin-1-yl]methyl]-2-pyridinyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 170649394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).