4-[4-[[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]methyl-methylamino]piperidin-1-yl]-N-[5-[(2R)-2-methoxy-2-phenylacetyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzamide

C41H41FN8O7 — CID 168916783

About 4-[4-[[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]methyl-methylamino]piperidin-1-yl]-N-[5-[(2R)-2-methoxy-2-phenylacetyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzamide

4-[4-[[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]methyl-methylamino]piperidin-1-yl]-N-[5-[(2R)-2-methoxy-2-phenylacetyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzamide (PubChem CID 168916783) has the molecular formula C41H41FN8O7 and a molecular weight of 776.83 g/mol. Its IUPAC name is 4-[4-[[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]methyl-methylamino]piperidin-1-yl]-N-[5-[(2R)-2-methoxy-2-phenylacetyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzamide.

Molecular Properties

• Compound Name: 4-[4-[[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]methyl-methylamino]piperidin-1-yl]-N-[5-[(2R)-2-methoxy-2-phenylacetyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzamide
• PubChem CID: 168916783
• Molecular Formula: C41H41FN8O7
• Molecular Weight: 776.83 g/mol
• Exact Mass: 776.31
• IUPAC Name: 4-[4-[[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]methyl-methylamino]piperidin-1-yl]-N-[5-[(2R)-2-methoxy-2-phenylacetyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzamide
• SMILES: CO[C@@H](C(=O)N1Cc2[nH]nc(NC(=O)c3ccc(N4CCC(N(C)Cc5cc6c(cc5F)C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)cc3)c2C1)c1ccccc1
• InChI: InChI=1S/C41H41FN8O7/c1-47(20-25-18-28-29(19-31(25)42)40(55)50(39(28)54)33-12-13-34(51)43-38(33)53)26-14-16-48(17-15-26)27-10-8-24(9-11-27)37(52)44-36-30-21-49(22-32(30)45-46-36)41(56)35(57-2)23-6-4-3-5-7-23/h3-11,18-19,26,33,35H,12-17,20-22H2,1-2H3,(H,43,51,53)(H2,44,45,46,52)/t33?,35-/m1/s1
• InChIKey: CFWHNFYQNFLXCP-PWXSHKNQSA-N
• XLogP: 3.53
• TPSA: 177.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	776.83
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]methyl-methylamino]piperidin-1-yl]-N-[5-[(2R)-2-methoxy-2-phenylacetyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzamide?

The IUPAC name of 4-[4-[[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]methyl-methylamino]piperidin-1-yl]-N-[5-[(2R)-2-methoxy-2-phenylacetyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzamide (CID 168916783) is 4-[4-[[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]methyl-methylamino]piperidin-1-yl]-N-[5-[(2R)-2-methoxy-2-phenylacetyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzamide.

What is the SMILES notation for 4-[4-[[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]methyl-methylamino]piperidin-1-yl]-N-[5-[(2R)-2-methoxy-2-phenylacetyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzamide?

The canonical SMILES for 4-[4-[[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]methyl-methylamino]piperidin-1-yl]-N-[5-[(2R)-2-methoxy-2-phenylacetyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzamide is CO[C@@H](C(=O)N1Cc2[nH]nc(NC(=O)c3ccc(N4CCC(N(C)Cc5cc6c(cc5F)C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)cc3)c2C1)c1ccccc1.

What is the InChIKey of 4-[4-[[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]methyl-methylamino]piperidin-1-yl]-N-[5-[(2R)-2-methoxy-2-phenylacetyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzamide?

The InChIKey is CFWHNFYQNFLXCP-PWXSHKNQSA-N. The full InChI is InChI=1S/C41H41FN8O7/c1-47(20-25-18-28-29(19-31(25)42)40(55)50(39(28)54)33-12-13-34(51)43-38(33)53)26-14-16-48(17-15-26)27-10-8-24(9-11-27)37(52)44-36-30-21-49(22-32(30)45-46-36)41(56)35(57-2)23-6-4-3-5-7-23/h3-11,18-19,26,33,35H,12-17,20-22H2,1-2H3,(H,43,51,53)(H2,44,45,46,52)/t33?,35-/m1/s1.

What are the key properties of 4-[4-[[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]methyl-methylamino]piperidin-1-yl]-N-[5-[(2R)-2-methoxy-2-phenylacetyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzamide?

4-[4-[[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]methyl-methylamino]piperidin-1-yl]-N-[5-[(2R)-2-methoxy-2-phenylacetyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzamide has a molecular weight of 776.83 g/mol, XLogP of 3.53, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]methyl-methylamino]piperidin-1-yl]-N-[5-[(2R)-2-methoxy-2-phenylacetyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzamide is sourced from PubChem (CID 168916783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).