2-(2,6-dioxopiperidin-3-yl)-4-[3-[1-[4-[[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylpiperidin-4-yl]oxyprop-1-ynyl]isoindole-1,3-dione

C38H42F3N9O8S — CID 177052522

About 2-(2,6-dioxopiperidin-3-yl)-4-[3-[1-[4-[[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylpiperidin-4-yl]oxyprop-1-ynyl]isoindole-1,3-dione

2-(2,6-dioxopiperidin-3-yl)-4-[3-[1-[4-[[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylpiperidin-4-yl]oxyprop-1-ynyl]isoindole-1,3-dione (PubChem CID 177052522) has the molecular formula C38H42F3N9O8S and a molecular weight of 841.87 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-4-[3-[1-[4-[[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylpiperidin-4-yl]oxyprop-1-ynyl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-(2,6-dioxopiperidin-3-yl)-4-[3-[1-[4-[[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylpiperidin-4-yl]oxyprop-1-ynyl]isoindole-1,3-dione
• PubChem CID: 177052522
• Molecular Formula: C38H42F3N9O8S
• Molecular Weight: 841.87 g/mol
• Exact Mass: 841.28
• IUPAC Name: 2-(2,6-dioxopiperidin-3-yl)-4-[3-[1-[4-[[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylpiperidin-4-yl]oxyprop-1-ynyl]isoindole-1,3-dione
• SMILES: CC(C)(O)Cn1cc(-c2nc(NC3CCN(S(=O)(=O)N4CCC(OCC#Cc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)CC3)ncc2C(F)(F)F)cn1
• InChI: InChI=1S/C38H42F3N9O8S/c1-37(2,55)22-47-21-24(19-43-47)32-28(38(39,40)41)20-42-36(46-32)44-25-10-14-48(15-11-25)59(56,57)49-16-12-26(13-17-49)58-18-4-6-23-5-3-7-27-31(23)35(54)50(34(27)53)29-8-9-30(51)45-33(29)52/h3,5,7,19-21,25-26,29,55H,8-18,22H2,1-2H3,(H,42,44,46)(H,45,51,52)
• InChIKey: BRZVPLXJLQQYFX-UHFFFAOYSA-N
• XLogP: 2.18
• TPSA: 209.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	841.87
LogP ≤ 5	2.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-4-[3-[1-[4-[[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylpiperidin-4-yl]oxyprop-1-ynyl]isoindole-1,3-dione?

The IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-4-[3-[1-[4-[[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylpiperidin-4-yl]oxyprop-1-ynyl]isoindole-1,3-dione (CID 177052522) is 2-(2,6-dioxopiperidin-3-yl)-4-[3-[1-[4-[[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylpiperidin-4-yl]oxyprop-1-ynyl]isoindole-1,3-dione.

What is the SMILES notation for 2-(2,6-dioxopiperidin-3-yl)-4-[3-[1-[4-[[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylpiperidin-4-yl]oxyprop-1-ynyl]isoindole-1,3-dione?

The canonical SMILES for 2-(2,6-dioxopiperidin-3-yl)-4-[3-[1-[4-[[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylpiperidin-4-yl]oxyprop-1-ynyl]isoindole-1,3-dione is CC(C)(O)Cn1cc(-c2nc(NC3CCN(S(=O)(=O)N4CCC(OCC#Cc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)CC3)ncc2C(F)(F)F)cn1.

What is the InChIKey of 2-(2,6-dioxopiperidin-3-yl)-4-[3-[1-[4-[[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylpiperidin-4-yl]oxyprop-1-ynyl]isoindole-1,3-dione?

The InChIKey is BRZVPLXJLQQYFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H42F3N9O8S/c1-37(2,55)22-47-21-24(19-43-47)32-28(38(39,40)41)20-42-36(46-32)44-25-10-14-48(15-11-25)59(56,57)49-16-12-26(13-17-49)58-18-4-6-23-5-3-7-27-31(23)35(54)50(34(27)53)29-8-9-30(51)45-33(29)52/h3,5,7,19-21,25-26,29,55H,8-18,22H2,1-2H3,(H,42,44,46)(H,45,51,52).

What are the key properties of 2-(2,6-dioxopiperidin-3-yl)-4-[3-[1-[4-[[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylpiperidin-4-yl]oxyprop-1-ynyl]isoindole-1,3-dione?

2-(2,6-dioxopiperidin-3-yl)-4-[3-[1-[4-[[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylpiperidin-4-yl]oxyprop-1-ynyl]isoindole-1,3-dione has a molecular weight of 841.87 g/mol, XLogP of 2.18, 10 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,6-dioxopiperidin-3-yl)-4-[3-[1-[4-[[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylpiperidin-4-yl]oxyprop-1-ynyl]isoindole-1,3-dione is sourced from PubChem (CID 177052522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).