3-[6-[1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexane-3-carbonyl)-3-pyridinyl]methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C30H31F2N5O4 — CID 167293591

About 3-[6-[1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexane-3-carbonyl)-3-pyridinyl]methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexane-3-carbonyl)-3-pyridinyl]methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 167293591) has the molecular formula C30H31F2N5O4 and a molecular weight of 563.61 g/mol. Its IUPAC name is 3-[6-[1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexane-3-carbonyl)-3-pyridinyl]methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexane-3-carbonyl)-3-pyridinyl]methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 167293591
• Molecular Formula: C30H31F2N5O4
• Molecular Weight: 563.61 g/mol
• Exact Mass: 563.23
• IUPAC Name: 3-[6-[1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexane-3-carbonyl)-3-pyridinyl]methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: O=C1CCC(N2Cc3cc(C4CCN(Cc5ccc(C(=O)N6CC7C(C6)C7(F)F)nc5)CC4)ccc3C2=O)C(=O)N1
• InChI: InChI=1S/C30H31F2N5O4/c31-30(32)22-15-36(16-23(22)30)29(41)24-4-1-17(12-33-24)13-35-9-7-18(8-10-35)19-2-3-21-20(11-19)14-37(28(21)40)25-5-6-26(38)34-27(25)39/h1-4,11-12,18,22-23,25H,5-10,13-16H2,(H,34,38,39)
• InChIKey: AQWAEXFSCLFMFY-UHFFFAOYSA-N
• XLogP: 2.56
• TPSA: 102.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.61
LogP ≤ 5	2.56
H-Bond Donors ≤ 5	1
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-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexane-3-carbonyl)-3-pyridinyl]methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexane-3-carbonyl)-3-pyridinyl]methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 167293591) is 3-[6-[1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexane-3-carbonyl)-3-pyridinyl]methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[6-[1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexane-3-carbonyl)-3-pyridinyl]methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[6-[1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexane-3-carbonyl)-3-pyridinyl]methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3cc(C4CCN(Cc5ccc(C(=O)N6CC7C(C6)C7(F)F)nc5)CC4)ccc3C2=O)C(=O)N1.

What is the InChIKey of 3-[6-[1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexane-3-carbonyl)-3-pyridinyl]methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is AQWAEXFSCLFMFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31F2N5O4/c31-30(32)22-15-36(16-23(22)30)29(41)24-4-1-17(12-33-24)13-35-9-7-18(8-10-35)19-2-3-21-20(11-19)14-37(28(21)40)25-5-6-26(38)34-27(25)39/h1-4,11-12,18,22-23,25H,5-10,13-16H2,(H,34,38,39).

What are the key properties of 3-[6-[1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexane-3-carbonyl)-3-pyridinyl]methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[6-[1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexane-3-carbonyl)-3-pyridinyl]methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 563.61 g/mol, XLogP of 2.56, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexane-3-carbonyl)-3-pyridinyl]methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 167293591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).