3-[7-[2-(difluoromethoxy)-6-fluoro-4-pyridinyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C19H14F3N3O4 — CID 166423061

About 3-[7-[2-(difluoromethoxy)-6-fluoro-4-pyridinyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[7-[2-(difluoromethoxy)-6-fluoro-4-pyridinyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 166423061) has the molecular formula C19H14F3N3O4 and a molecular weight of 405.33 g/mol. Its IUPAC name is 3-[7-[2-(difluoromethoxy)-6-fluoro-4-pyridinyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[7-[2-(difluoromethoxy)-6-fluoro-4-pyridinyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 166423061
• Molecular Formula: C19H14F3N3O4
• Molecular Weight: 405.33 g/mol
• Exact Mass: 405.09
• IUPAC Name: 3-[7-[2-(difluoromethoxy)-6-fluoro-4-pyridinyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: O=C1CCC(N2Cc3c(cccc3-c3cc(F)nc(OC(F)F)c3)C2=O)C(=O)N1
• InChI: InChI=1S/C19H14F3N3O4/c20-14-6-9(7-16(23-14)29-19(21)22)10-2-1-3-11-12(10)8-25(18(11)28)13-4-5-15(26)24-17(13)27/h1-3,6-7,13,19H,4-5,8H2,(H,24,26,27)
• InChIKey: MEHHONBJXAMYOP-UHFFFAOYSA-N
• XLogP: 2.25
• TPSA: 88.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	405.33
LogP ≤ 5	2.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[7-[2-(difluoromethoxy)-6-fluoro-4-pyridinyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[7-[2-(difluoromethoxy)-6-fluoro-4-pyridinyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 166423061) is 3-[7-[2-(difluoromethoxy)-6-fluoro-4-pyridinyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[7-[2-(difluoromethoxy)-6-fluoro-4-pyridinyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[7-[2-(difluoromethoxy)-6-fluoro-4-pyridinyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3c(cccc3-c3cc(F)nc(OC(F)F)c3)C2=O)C(=O)N1.

What is the InChIKey of 3-[7-[2-(difluoromethoxy)-6-fluoro-4-pyridinyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is MEHHONBJXAMYOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F3N3O4/c20-14-6-9(7-16(23-14)29-19(21)22)10-2-1-3-11-12(10)8-25(18(11)28)13-4-5-15(26)24-17(13)27/h1-3,6-7,13,19H,4-5,8H2,(H,24,26,27).

What are the key properties of 3-[7-[2-(difluoromethoxy)-6-fluoro-4-pyridinyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[7-[2-(difluoromethoxy)-6-fluoro-4-pyridinyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 405.33 g/mol, XLogP of 2.25, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7-[2-(difluoromethoxy)-6-fluoro-4-pyridinyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 166423061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).