3-[7-[2-[1-[[4-[4-amino-3-(difluoromethyl)pyrazol-1-yl]cyclohexyl]methyl]piperidin-4-yl]oxyethylamino]-2-oxido-3-oxo-1H-isoindol-2-ium-2-yl]piperidine-2,6-dione

C31H41F2N7O5 — CID 146599878

About 3-[7-[2-[1-[[4-[4-amino-3-(difluoromethyl)pyrazol-1-yl]cyclohexyl]methyl]piperidin-4-yl]oxyethylamino]-2-oxido-3-oxo-1H-isoindol-2-ium-2-yl]piperidine-2,6-dione

3-[7-[2-[1-[[4-[4-amino-3-(difluoromethyl)pyrazol-1-yl]cyclohexyl]methyl]piperidin-4-yl]oxyethylamino]-2-oxido-3-oxo-1H-isoindol-2-ium-2-yl]piperidine-2,6-dione (PubChem CID 146599878) has the molecular formula C31H41F2N7O5 and a molecular weight of 629.71 g/mol. Its IUPAC name is 3-[7-[2-[1-[[4-[4-amino-3-(difluoromethyl)pyrazol-1-yl]cyclohexyl]methyl]piperidin-4-yl]oxyethylamino]-2-oxido-3-oxo-1H-isoindol-2-ium-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[7-[2-[1-[[4-[4-amino-3-(difluoromethyl)pyrazol-1-yl]cyclohexyl]methyl]piperidin-4-yl]oxyethylamino]-2-oxido-3-oxo-1H-isoindol-2-ium-2-yl]piperidine-2,6-dione
• PubChem CID: 146599878
• Molecular Formula: C31H41F2N7O5
• Molecular Weight: 629.71 g/mol
• Exact Mass: 629.31
• IUPAC Name: 3-[7-[2-[1-[[4-[4-amino-3-(difluoromethyl)pyrazol-1-yl]cyclohexyl]methyl]piperidin-4-yl]oxyethylamino]-2-oxido-3-oxo-1H-isoindol-2-ium-2-yl]piperidine-2,6-dione
• SMILES: Nc1cn(C2CCC(CN3CCC(OCCNc4cccc5c4C[N+]([O-])(C4CCC(=O)NC4=O)C5=O)CC3)CC2)nc1C(F)F
• InChI: InChI=1S/C31H41F2N7O5/c32-29(33)28-24(34)17-39(37-28)20-6-4-19(5-7-20)16-38-13-10-21(11-14-38)45-15-12-35-25-3-1-2-22-23(25)18-40(44,31(22)43)26-8-9-27(41)36-30(26)42/h1-3,17,19-21,26,29,35H,4-16,18,34H2,(H,36,41,42)
• InChIKey: WLHCXKZLBCQCCX-UHFFFAOYSA-N
• XLogP: 3.50
• TPSA: 154.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	629.71
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[7-[2-[1-[[4-[4-amino-3-(difluoromethyl)pyrazol-1-yl]cyclohexyl]methyl]piperidin-4-yl]oxyethylamino]-2-oxido-3-oxo-1H-isoindol-2-ium-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[7-[2-[1-[[4-[4-amino-3-(difluoromethyl)pyrazol-1-yl]cyclohexyl]methyl]piperidin-4-yl]oxyethylamino]-2-oxido-3-oxo-1H-isoindol-2-ium-2-yl]piperidine-2,6-dione (CID 146599878) is 3-[7-[2-[1-[[4-[4-amino-3-(difluoromethyl)pyrazol-1-yl]cyclohexyl]methyl]piperidin-4-yl]oxyethylamino]-2-oxido-3-oxo-1H-isoindol-2-ium-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[7-[2-[1-[[4-[4-amino-3-(difluoromethyl)pyrazol-1-yl]cyclohexyl]methyl]piperidin-4-yl]oxyethylamino]-2-oxido-3-oxo-1H-isoindol-2-ium-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[7-[2-[1-[[4-[4-amino-3-(difluoromethyl)pyrazol-1-yl]cyclohexyl]methyl]piperidin-4-yl]oxyethylamino]-2-oxido-3-oxo-1H-isoindol-2-ium-2-yl]piperidine-2,6-dione is Nc1cn(C2CCC(CN3CCC(OCCNc4cccc5c4C[N+]([O-])(C4CCC(=O)NC4=O)C5=O)CC3)CC2)nc1C(F)F.

What is the InChIKey of 3-[7-[2-[1-[[4-[4-amino-3-(difluoromethyl)pyrazol-1-yl]cyclohexyl]methyl]piperidin-4-yl]oxyethylamino]-2-oxido-3-oxo-1H-isoindol-2-ium-2-yl]piperidine-2,6-dione?

The InChIKey is WLHCXKZLBCQCCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41F2N7O5/c32-29(33)28-24(34)17-39(37-28)20-6-4-19(5-7-20)16-38-13-10-21(11-14-38)45-15-12-35-25-3-1-2-22-23(25)18-40(44,31(22)43)26-8-9-27(41)36-30(26)42/h1-3,17,19-21,26,29,35H,4-16,18,34H2,(H,36,41,42).

What are the key properties of 3-[7-[2-[1-[[4-[4-amino-3-(difluoromethyl)pyrazol-1-yl]cyclohexyl]methyl]piperidin-4-yl]oxyethylamino]-2-oxido-3-oxo-1H-isoindol-2-ium-2-yl]piperidine-2,6-dione?

3-[7-[2-[1-[[4-[4-amino-3-(difluoromethyl)pyrazol-1-yl]cyclohexyl]methyl]piperidin-4-yl]oxyethylamino]-2-oxido-3-oxo-1H-isoindol-2-ium-2-yl]piperidine-2,6-dione has a molecular weight of 629.71 g/mol, XLogP of 3.50, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7-[2-[1-[[4-[4-amino-3-(difluoromethyl)pyrazol-1-yl]cyclohexyl]methyl]piperidin-4-yl]oxyethylamino]-2-oxido-3-oxo-1H-isoindol-2-ium-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 146599878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).