3-[5-fluoro-3-oxo-6-[1-(4-pyridin-2-yloxyphenyl)sulfonylpiperidin-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione

C29H27FN4O6S — CID 169310352

About 3-[5-fluoro-3-oxo-6-[1-(4-pyridin-2-yloxyphenyl)sulfonylpiperidin-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione

3-[5-fluoro-3-oxo-6-[1-(4-pyridin-2-yloxyphenyl)sulfonylpiperidin-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 169310352) has the molecular formula C29H27FN4O6S and a molecular weight of 578.62 g/mol. Its IUPAC name is 3-[5-fluoro-3-oxo-6-[1-(4-pyridin-2-yloxyphenyl)sulfonylpiperidin-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[5-fluoro-3-oxo-6-[1-(4-pyridin-2-yloxyphenyl)sulfonylpiperidin-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 169310352
• Molecular Formula: C29H27FN4O6S
• Molecular Weight: 578.62 g/mol
• Exact Mass: 578.16
• IUPAC Name: 3-[5-fluoro-3-oxo-6-[1-(4-pyridin-2-yloxyphenyl)sulfonylpiperidin-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: O=C1CCC(N2Cc3cc(C4CCN(S(=O)(=O)c5ccc(Oc6ccccn6)cc5)CC4)c(F)cc3C2=O)C(=O)N1
• InChI: InChI=1S/C29H27FN4O6S/c30-24-16-23-19(17-34(29(23)37)25-8-9-26(35)32-28(25)36)15-22(24)18-10-13-33(14-11-18)41(38,39)21-6-4-20(5-7-21)40-27-3-1-2-12-31-27/h1-7,12,15-16,18,25H,8-11,13-14,17H2,(H,32,35,36)
• InChIKey: HNFKMNTWHZKZMT-UHFFFAOYSA-N
• XLogP: 3.34
• TPSA: 125.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.62
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[5-fluoro-3-oxo-6-[1-(4-pyridin-2-yloxyphenyl)sulfonylpiperidin-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[5-fluoro-3-oxo-6-[1-(4-pyridin-2-yloxyphenyl)sulfonylpiperidin-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione (CID 169310352) is 3-[5-fluoro-3-oxo-6-[1-(4-pyridin-2-yloxyphenyl)sulfonylpiperidin-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[5-fluoro-3-oxo-6-[1-(4-pyridin-2-yloxyphenyl)sulfonylpiperidin-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[5-fluoro-3-oxo-6-[1-(4-pyridin-2-yloxyphenyl)sulfonylpiperidin-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3cc(C4CCN(S(=O)(=O)c5ccc(Oc6ccccn6)cc5)CC4)c(F)cc3C2=O)C(=O)N1.

What is the InChIKey of 3-[5-fluoro-3-oxo-6-[1-(4-pyridin-2-yloxyphenyl)sulfonylpiperidin-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is HNFKMNTWHZKZMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27FN4O6S/c30-24-16-23-19(17-34(29(23)37)25-8-9-26(35)32-28(25)36)15-22(24)18-10-13-33(14-11-18)41(38,39)21-6-4-20(5-7-21)40-27-3-1-2-12-31-27/h1-7,12,15-16,18,25H,8-11,13-14,17H2,(H,32,35,36).

What are the key properties of 3-[5-fluoro-3-oxo-6-[1-(4-pyridin-2-yloxyphenyl)sulfonylpiperidin-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[5-fluoro-3-oxo-6-[1-(4-pyridin-2-yloxyphenyl)sulfonylpiperidin-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 578.62 g/mol, XLogP of 3.34, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-fluoro-3-oxo-6-[1-(4-pyridin-2-yloxyphenyl)sulfonylpiperidin-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 169310352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).