4-[4-[[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-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

C41H43FN8O6 — CID 168871372

About 4-[4-[[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-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)-4-fluoro-1-oxo-3H-isoindol-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 168871372) has the molecular formula C41H43FN8O6 and a molecular weight of 762.84 g/mol. Its IUPAC name is 4-[4-[[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-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)-4-fluoro-1-oxo-3H-isoindol-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: 168871372
• Molecular Formula: C41H43FN8O6
• Molecular Weight: 762.84 g/mol
• Exact Mass: 762.33
• IUPAC Name: 4-[4-[[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-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)Cc5ccc6c(c5F)CN(C5CCC(=O)NC5=O)C6=O)CC4)cc3)c2C1)c1ccccc1
• InChI: InChI=1S/C41H43FN8O6/c1-47(20-26-10-13-29-30(35(26)42)22-50(40(29)54)33-14-15-34(51)43-39(33)53)27-16-18-48(19-17-27)28-11-8-25(9-12-28)38(52)44-37-31-21-49(23-32(31)45-46-37)41(55)36(56-2)24-6-4-3-5-7-24/h3-13,27,33,36H,14-23H2,1-2H3,(H,43,51,53)(H2,44,45,46,52)/t33?,36-/m1/s1
• InChIKey: YYXKQNYGAPFRCV-QMGHSOKHSA-N
• XLogP: 3.89
• TPSA: 160.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	762.84
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	3
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 4-[4-[[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-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)-4-fluoro-1-oxo-3H-isoindol-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 168871372) is 4-[4-[[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-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)-4-fluoro-1-oxo-3H-isoindol-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)-4-fluoro-1-oxo-3H-isoindol-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)Cc5ccc6c(c5F)CN(C5CCC(=O)NC5=O)C6=O)CC4)cc3)c2C1)c1ccccc1.

What is the InChIKey of 4-[4-[[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-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 YYXKQNYGAPFRCV-QMGHSOKHSA-N. The full InChI is InChI=1S/C41H43FN8O6/c1-47(20-26-10-13-29-30(35(26)42)22-50(40(29)54)33-14-15-34(51)43-39(33)53)27-16-18-48(19-17-27)28-11-8-25(9-12-28)38(52)44-37-31-21-49(23-32(31)45-46-37)41(55)36(56-2)24-6-4-3-5-7-24/h3-13,27,33,36H,14-23H2,1-2H3,(H,43,51,53)(H2,44,45,46,52)/t33?,36-/m1/s1.

What are the key properties of 4-[4-[[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-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)-4-fluoro-1-oxo-3H-isoindol-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 762.84 g/mol, XLogP of 3.89, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-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 168871372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).