1-[1-[5-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]-5-oxopentyl]-3-(trifluoromethyl)pyrazol-4-yl]-3-[7-(oxolan-2-yl)pyrazolo[1,5-a]pyrimidin-6-yl]urea

C37H40F3N11O6 — CID 169161488

About 1-[1-[5-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]-5-oxopentyl]-3-(trifluoromethyl)pyrazol-4-yl]-3-[7-(oxolan-2-yl)pyrazolo[1,5-a]pyrimidin-6-yl]urea

1-[1-[5-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]-5-oxopentyl]-3-(trifluoromethyl)pyrazol-4-yl]-3-[7-(oxolan-2-yl)pyrazolo[1,5-a]pyrimidin-6-yl]urea (PubChem CID 169161488) has the molecular formula C37H40F3N11O6 and a molecular weight of 791.79 g/mol. Its IUPAC name is 1-[1-[5-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]-5-oxopentyl]-3-(trifluoromethyl)pyrazol-4-yl]-3-[7-(oxolan-2-yl)pyrazolo[1,5-a]pyrimidin-6-yl]urea.

Molecular Properties

• Compound Name: 1-[1-[5-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]-5-oxopentyl]-3-(trifluoromethyl)pyrazol-4-yl]-3-[7-(oxolan-2-yl)pyrazolo[1,5-a]pyrimidin-6-yl]urea
• PubChem CID: 169161488
• Molecular Formula: C37H40F3N11O6
• Molecular Weight: 791.79 g/mol
• Exact Mass: 791.31
• IUPAC Name: 1-[1-[5-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]-5-oxopentyl]-3-(trifluoromethyl)pyrazol-4-yl]-3-[7-(oxolan-2-yl)pyrazolo[1,5-a]pyrimidin-6-yl]urea
• SMILES: O=C1CCC(N2Cc3cc(N4CCN(C(=O)CCCCn5cc(NC(=O)Nc6cnc7ccnn7c6C6CCCO6)c(C(F)(F)F)n5)CC4)ccc3C2=O)C(=O)N1
• InChI: InChI=1S/C37H40F3N11O6/c38-37(39,40)33-26(44-36(56)43-25-19-41-29-10-11-42-51(29)32(25)28-4-3-17-57-28)21-49(46-33)12-2-1-5-31(53)48-15-13-47(14-16-48)23-6-7-24-22(18-23)20-50(35(24)55)27-8-9-30(52)45-34(27)54/h6-7,10-11,18-19,21,27-28H,1-5,8-9,12-17,20H2,(H2,43,44,56)(H,45,52,54)
• InChIKey: NOZWESFNPSZSAE-UHFFFAOYSA-N
• XLogP: 3.72
• TPSA: 188.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	791.79
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[1-[5-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]-5-oxopentyl]-3-(trifluoromethyl)pyrazol-4-yl]-3-[7-(oxolan-2-yl)pyrazolo[1,5-a]pyrimidin-6-yl]urea?

The IUPAC name of 1-[1-[5-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]-5-oxopentyl]-3-(trifluoromethyl)pyrazol-4-yl]-3-[7-(oxolan-2-yl)pyrazolo[1,5-a]pyrimidin-6-yl]urea (CID 169161488) is 1-[1-[5-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]-5-oxopentyl]-3-(trifluoromethyl)pyrazol-4-yl]-3-[7-(oxolan-2-yl)pyrazolo[1,5-a]pyrimidin-6-yl]urea.

What is the SMILES notation for 1-[1-[5-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]-5-oxopentyl]-3-(trifluoromethyl)pyrazol-4-yl]-3-[7-(oxolan-2-yl)pyrazolo[1,5-a]pyrimidin-6-yl]urea?

The canonical SMILES for 1-[1-[5-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]-5-oxopentyl]-3-(trifluoromethyl)pyrazol-4-yl]-3-[7-(oxolan-2-yl)pyrazolo[1,5-a]pyrimidin-6-yl]urea is O=C1CCC(N2Cc3cc(N4CCN(C(=O)CCCCn5cc(NC(=O)Nc6cnc7ccnn7c6C6CCCO6)c(C(F)(F)F)n5)CC4)ccc3C2=O)C(=O)N1.

What is the InChIKey of 1-[1-[5-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]-5-oxopentyl]-3-(trifluoromethyl)pyrazol-4-yl]-3-[7-(oxolan-2-yl)pyrazolo[1,5-a]pyrimidin-6-yl]urea?

The InChIKey is NOZWESFNPSZSAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H40F3N11O6/c38-37(39,40)33-26(44-36(56)43-25-19-41-29-10-11-42-51(29)32(25)28-4-3-17-57-28)21-49(46-33)12-2-1-5-31(53)48-15-13-47(14-16-48)23-6-7-24-22(18-23)20-50(35(24)55)27-8-9-30(52)45-34(27)54/h6-7,10-11,18-19,21,27-28H,1-5,8-9,12-17,20H2,(H2,43,44,56)(H,45,52,54).

What are the key properties of 1-[1-[5-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]-5-oxopentyl]-3-(trifluoromethyl)pyrazol-4-yl]-3-[7-(oxolan-2-yl)pyrazolo[1,5-a]pyrimidin-6-yl]urea?

1-[1-[5-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]-5-oxopentyl]-3-(trifluoromethyl)pyrazol-4-yl]-3-[7-(oxolan-2-yl)pyrazolo[1,5-a]pyrimidin-6-yl]urea has a molecular weight of 791.79 g/mol, XLogP of 3.72, 10 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[5-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]-5-oxopentyl]-3-(trifluoromethyl)pyrazol-4-yl]-3-[7-(oxolan-2-yl)pyrazolo[1,5-a]pyrimidin-6-yl]urea is sourced from PubChem (CID 169161488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).