tert-butyl 4-[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]pyrazol-1-yl]-3,3-difluoropiperidine-1-carboxylate

C27H30F2N6O6 — CID 139535484

About tert-butyl 4-[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]pyrazol-1-yl]-3,3-difluoropiperidine-1-carboxylate

tert-butyl 4-[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]pyrazol-1-yl]-3,3-difluoropiperidine-1-carboxylate (PubChem CID 139535484) has the molecular formula C27H30F2N6O6 and a molecular weight of 572.57 g/mol. Its IUPAC name is tert-butyl 4-[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]pyrazol-1-yl]-3,3-difluoropiperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]pyrazol-1-yl]-3,3-difluoropiperidine-1-carboxylate
• PubChem CID: 139535484
• Molecular Formula: C27H30F2N6O6
• Molecular Weight: 572.57 g/mol
• Exact Mass: 572.22
• IUPAC Name: tert-butyl 4-[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]pyrazol-1-yl]-3,3-difluoropiperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC(n2cc(CNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)cn2)C(F)(F)C1
• InChI: InChI=1S/C27H30F2N6O6/c1-26(2,3)41-25(40)33-10-9-19(27(28,29)14-33)34-13-15(12-31-34)11-30-17-6-4-5-16-21(17)24(39)35(23(16)38)18-7-8-20(36)32-22(18)37/h4-6,12-13,18-19,30H,7-11,14H2,1-3H3,(H,32,36,37)
• InChIKey: ZWEWDQVDHPOOJL-UHFFFAOYSA-N
• XLogP: 2.71
• TPSA: 142.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.57
LogP ≤ 5	2.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]pyrazol-1-yl]-3,3-difluoropiperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]pyrazol-1-yl]-3,3-difluoropiperidine-1-carboxylate (CID 139535484) is tert-butyl 4-[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]pyrazol-1-yl]-3,3-difluoropiperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]pyrazol-1-yl]-3,3-difluoropiperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]pyrazol-1-yl]-3,3-difluoropiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(n2cc(CNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)cn2)C(F)(F)C1.

What is the InChIKey of tert-butyl 4-[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]pyrazol-1-yl]-3,3-difluoropiperidine-1-carboxylate?

The InChIKey is ZWEWDQVDHPOOJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F2N6O6/c1-26(2,3)41-25(40)33-10-9-19(27(28,29)14-33)34-13-15(12-31-34)11-30-17-6-4-5-16-21(17)24(39)35(23(16)38)18-7-8-20(36)32-22(18)37/h4-6,12-13,18-19,30H,7-11,14H2,1-3H3,(H,32,36,37).

What are the key properties of tert-butyl 4-[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]pyrazol-1-yl]-3,3-difluoropiperidine-1-carboxylate?

tert-butyl 4-[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]pyrazol-1-yl]-3,3-difluoropiperidine-1-carboxylate has a molecular weight of 572.57 g/mol, XLogP of 2.71, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]pyrazol-1-yl]-3,3-difluoropiperidine-1-carboxylate is sourced from PubChem (CID 139535484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).