3-[7-[1-[[1-[4-[[4-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylpiperidin-4-yl]methyl]azetidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C36H43F3N10O6S — CID 177052747

About 3-[7-[1-[[1-[4-[[4-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylpiperidin-4-yl]methyl]azetidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[7-[1-[[1-[4-[[4-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylpiperidin-4-yl]methyl]azetidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 177052747) has the molecular formula C36H43F3N10O6S and a molecular weight of 800.86 g/mol. Its IUPAC name is 3-[7-[1-[[1-[4-[[4-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylpiperidin-4-yl]methyl]azetidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[7-[1-[[1-[4-[[4-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylpiperidin-4-yl]methyl]azetidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 177052747
• Molecular Formula: C36H43F3N10O6S
• Molecular Weight: 800.86 g/mol
• Exact Mass: 800.30
• IUPAC Name: 3-[7-[1-[[1-[4-[[4-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylpiperidin-4-yl]methyl]azetidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: Cn1cc(-c2nc(NC3CCN(S(=O)(=O)N4CCC(CN5CC(Oc6cccc7c6CN(C6CCC(=O)NC6=O)C7=O)C5)CC4)CC3)ncc2C(F)(F)F)cn1
• InChI: InChI=1S/C36H43F3N10O6S/c1-45-18-23(15-41-45)32-28(36(37,38)39)16-40-35(44-32)42-24-9-13-48(14-10-24)56(53,54)47-11-7-22(8-12-47)17-46-19-25(20-46)55-30-4-2-3-26-27(30)21-49(34(26)52)29-5-6-31(50)43-33(29)51/h2-4,15-16,18,22,24-25,29H,5-14,17,19-21H2,1H3,(H,40,42,44)(H,43,50,51)
• InChIKey: WGXFIRAKBXJRGY-UHFFFAOYSA-N
• XLogP: 2.25
• TPSA: 175.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	800.86
LogP ≤ 5	2.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[7-[1-[[1-[4-[[4-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylpiperidin-4-yl]methyl]azetidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[7-[1-[[1-[4-[[4-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylpiperidin-4-yl]methyl]azetidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 177052747) is 3-[7-[1-[[1-[4-[[4-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylpiperidin-4-yl]methyl]azetidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[7-[1-[[1-[4-[[4-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylpiperidin-4-yl]methyl]azetidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[7-[1-[[1-[4-[[4-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylpiperidin-4-yl]methyl]azetidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is Cn1cc(-c2nc(NC3CCN(S(=O)(=O)N4CCC(CN5CC(Oc6cccc7c6CN(C6CCC(=O)NC6=O)C7=O)C5)CC4)CC3)ncc2C(F)(F)F)cn1.

What is the InChIKey of 3-[7-[1-[[1-[4-[[4-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylpiperidin-4-yl]methyl]azetidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is WGXFIRAKBXJRGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H43F3N10O6S/c1-45-18-23(15-41-45)32-28(36(37,38)39)16-40-35(44-32)42-24-9-13-48(14-10-24)56(53,54)47-11-7-22(8-12-47)17-46-19-25(20-46)55-30-4-2-3-26-27(30)21-49(34(26)52)29-5-6-31(50)43-33(29)51/h2-4,15-16,18,22,24-25,29H,5-14,17,19-21H2,1H3,(H,40,42,44)(H,43,50,51).

What are the key properties of 3-[7-[1-[[1-[4-[[4-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylpiperidin-4-yl]methyl]azetidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[7-[1-[[1-[4-[[4-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylpiperidin-4-yl]methyl]azetidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 800.86 g/mol, XLogP of 2.25, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7-[1-[[1-[4-[[4-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylpiperidin-4-yl]methyl]azetidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 177052747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).