3-[6-[1-[[3-[(5-fluoro-2-pyridinyl)amino]phenyl]methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C30H30FN5O3 — CID 167293554

About 3-[6-[1-[[3-[(5-fluoro-2-pyridinyl)amino]phenyl]methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[1-[[3-[(5-fluoro-2-pyridinyl)amino]phenyl]methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 167293554) has the molecular formula C30H30FN5O3 and a molecular weight of 527.60 g/mol. Its IUPAC name is 3-[6-[1-[[3-[(5-fluoro-2-pyridinyl)amino]phenyl]methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[1-[[3-[(5-fluoro-2-pyridinyl)amino]phenyl]methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 167293554
• Molecular Formula: C30H30FN5O3
• Molecular Weight: 527.60 g/mol
• Exact Mass: 527.23
• IUPAC Name: 3-[6-[1-[[3-[(5-fluoro-2-pyridinyl)amino]phenyl]methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: O=C1CCC(N2Cc3cc(C4CCN(Cc5cccc(Nc6ccc(F)cn6)c5)CC4)ccc3C2=O)C(=O)N1
• InChI: InChI=1S/C30H30FN5O3/c31-23-5-8-27(32-16-23)33-24-3-1-2-19(14-24)17-35-12-10-20(11-13-35)21-4-6-25-22(15-21)18-36(30(25)39)26-7-9-28(37)34-29(26)38/h1-6,8,14-16,20,26H,7,9-13,17-18H2,(H,32,33)(H,34,37,38)
• InChIKey: WXLWQHDORLYHSL-UHFFFAOYSA-N
• XLogP: 4.10
• TPSA: 94.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.60
LogP ≤ 5	4.10
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-[1-[[3-[(5-fluoro-2-pyridinyl)amino]phenyl]methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[1-[[3-[(5-fluoro-2-pyridinyl)amino]phenyl]methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 167293554) is 3-[6-[1-[[3-[(5-fluoro-2-pyridinyl)amino]phenyl]methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[6-[1-[[3-[(5-fluoro-2-pyridinyl)amino]phenyl]methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[6-[1-[[3-[(5-fluoro-2-pyridinyl)amino]phenyl]methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3cc(C4CCN(Cc5cccc(Nc6ccc(F)cn6)c5)CC4)ccc3C2=O)C(=O)N1.

What is the InChIKey of 3-[6-[1-[[3-[(5-fluoro-2-pyridinyl)amino]phenyl]methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is WXLWQHDORLYHSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30FN5O3/c31-23-5-8-27(32-16-23)33-24-3-1-2-19(14-24)17-35-12-10-20(11-13-35)21-4-6-25-22(15-21)18-36(30(25)39)26-7-9-28(37)34-29(26)38/h1-6,8,14-16,20,26H,7,9-13,17-18H2,(H,32,33)(H,34,37,38).

What are the key properties of 3-[6-[1-[[3-[(5-fluoro-2-pyridinyl)amino]phenyl]methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[6-[1-[[3-[(5-fluoro-2-pyridinyl)amino]phenyl]methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 527.60 g/mol, XLogP of 4.10, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[1-[[3-[(5-fluoro-2-pyridinyl)amino]phenyl]methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 167293554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).