3-[6-[5-chloro-4-[[3-(3,4-difluorophenyl)azetidin-1-yl]methyl]-2-pyridinyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C28H23ClF2N4O3 — CID 165403323

About 3-[6-[5-chloro-4-[[3-(3,4-difluorophenyl)azetidin-1-yl]methyl]-2-pyridinyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[5-chloro-4-[[3-(3,4-difluorophenyl)azetidin-1-yl]methyl]-2-pyridinyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 165403323) has the molecular formula C28H23ClF2N4O3 and a molecular weight of 536.97 g/mol. Its IUPAC name is 3-[6-[5-chloro-4-[[3-(3,4-difluorophenyl)azetidin-1-yl]methyl]-2-pyridinyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[5-chloro-4-[[3-(3,4-difluorophenyl)azetidin-1-yl]methyl]-2-pyridinyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 165403323
• Molecular Formula: C28H23ClF2N4O3
• Molecular Weight: 536.97 g/mol
• Exact Mass: 536.14
• IUPAC Name: 3-[6-[5-chloro-4-[[3-(3,4-difluorophenyl)azetidin-1-yl]methyl]-2-pyridinyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: O=C1CCC(N2Cc3cc(-c4cc(CN5CC(c6ccc(F)c(F)c6)C5)c(Cl)cn4)ccc3C2=O)C(=O)N1
• InChI: InChI=1S/C28H23ClF2N4O3/c29-21-10-32-24(9-18(21)11-34-12-19(13-34)15-2-4-22(30)23(31)8-15)16-1-3-20-17(7-16)14-35(28(20)38)25-5-6-26(36)33-27(25)37/h1-4,7-10,19,25H,5-6,11-14H2,(H,33,36,37)
• InChIKey: BXVHQXZPDAKLTJ-UHFFFAOYSA-N
• XLogP: 4.04
• TPSA: 82.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.97
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	1
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 3-[6-[5-chloro-4-[[3-(3,4-difluorophenyl)azetidin-1-yl]methyl]-2-pyridinyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[5-chloro-4-[[3-(3,4-difluorophenyl)azetidin-1-yl]methyl]-2-pyridinyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 165403323) is 3-[6-[5-chloro-4-[[3-(3,4-difluorophenyl)azetidin-1-yl]methyl]-2-pyridinyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[6-[5-chloro-4-[[3-(3,4-difluorophenyl)azetidin-1-yl]methyl]-2-pyridinyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[6-[5-chloro-4-[[3-(3,4-difluorophenyl)azetidin-1-yl]methyl]-2-pyridinyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3cc(-c4cc(CN5CC(c6ccc(F)c(F)c6)C5)c(Cl)cn4)ccc3C2=O)C(=O)N1.

What is the InChIKey of 3-[6-[5-chloro-4-[[3-(3,4-difluorophenyl)azetidin-1-yl]methyl]-2-pyridinyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is BXVHQXZPDAKLTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23ClF2N4O3/c29-21-10-32-24(9-18(21)11-34-12-19(13-34)15-2-4-22(30)23(31)8-15)16-1-3-20-17(7-16)14-35(28(20)38)25-5-6-26(36)33-27(25)37/h1-4,7-10,19,25H,5-6,11-14H2,(H,33,36,37).

What are the key properties of 3-[6-[5-chloro-4-[[3-(3,4-difluorophenyl)azetidin-1-yl]methyl]-2-pyridinyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[6-[5-chloro-4-[[3-(3,4-difluorophenyl)azetidin-1-yl]methyl]-2-pyridinyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 536.97 g/mol, XLogP of 4.04, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[5-chloro-4-[[3-(3,4-difluorophenyl)azetidin-1-yl]methyl]-2-pyridinyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 165403323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).