N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-[4-[[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]methyl-methylamino]piperidin-1-yl]-2-(oxan-4-ylamino)benzamide

C46H47F3N8O5 — CID 168872781

About N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-[4-[[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]methyl-methylamino]piperidin-1-yl]-2-(oxan-4-ylamino)benzamide

N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-[4-[[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]methyl-methylamino]piperidin-1-yl]-2-(oxan-4-ylamino)benzamide (PubChem CID 168872781) has the molecular formula C46H47F3N8O5 and a molecular weight of 848.93 g/mol. Its IUPAC name is N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-[4-[[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]methyl-methylamino]piperidin-1-yl]-2-(oxan-4-ylamino)benzamide.

Molecular Properties

• Compound Name: N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-[4-[[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]methyl-methylamino]piperidin-1-yl]-2-(oxan-4-ylamino)benzamide
• PubChem CID: 168872781
• Molecular Formula: C46H47F3N8O5
• Molecular Weight: 848.93 g/mol
• Exact Mass: 848.36
• IUPAC Name: N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-[4-[[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]methyl-methylamino]piperidin-1-yl]-2-(oxan-4-ylamino)benzamide
• SMILES: CN(Cc1ccc2c(c1F)CN(C1CCC(=O)NC1=O)C2=O)C1CCN(c2ccc(C(=O)Nc3n[nH]c4ccc(Cc5cc(F)cc(F)c5)cc34)c(NC3CCOCC3)c2)CC1
• InChI: InChI=1S/C46H47F3N8O5/c1-55(24-28-3-5-34-37(42(28)49)25-57(46(34)61)40-8-9-41(58)51-45(40)60)32-10-14-56(15-11-32)33-4-6-35(39(23-33)50-31-12-16-62-17-13-31)44(59)52-43-36-21-26(2-7-38(36)53-54-43)18-27-19-29(47)22-30(48)20-27/h2-7,19-23,31-32,40,50H,8-18,24-25H2,1H3,(H,51,58,60)(H2,52,53,54,59)
• InChIKey: UVZASZCJSWWTPZ-UHFFFAOYSA-N
• XLogP: 6.28
• TPSA: 152.00 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	848.93
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	4
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 N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-[4-[[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]methyl-methylamino]piperidin-1-yl]-2-(oxan-4-ylamino)benzamide?

The IUPAC name of N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-[4-[[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]methyl-methylamino]piperidin-1-yl]-2-(oxan-4-ylamino)benzamide (CID 168872781) is N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-[4-[[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]methyl-methylamino]piperidin-1-yl]-2-(oxan-4-ylamino)benzamide.

What is the SMILES notation for N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-[4-[[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]methyl-methylamino]piperidin-1-yl]-2-(oxan-4-ylamino)benzamide?

The canonical SMILES for N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-[4-[[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]methyl-methylamino]piperidin-1-yl]-2-(oxan-4-ylamino)benzamide is CN(Cc1ccc2c(c1F)CN(C1CCC(=O)NC1=O)C2=O)C1CCN(c2ccc(C(=O)Nc3n[nH]c4ccc(Cc5cc(F)cc(F)c5)cc34)c(NC3CCOCC3)c2)CC1.

What is the InChIKey of N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-[4-[[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]methyl-methylamino]piperidin-1-yl]-2-(oxan-4-ylamino)benzamide?

The InChIKey is UVZASZCJSWWTPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H47F3N8O5/c1-55(24-28-3-5-34-37(42(28)49)25-57(46(34)61)40-8-9-41(58)51-45(40)60)32-10-14-56(15-11-32)33-4-6-35(39(23-33)50-31-12-16-62-17-13-31)44(59)52-43-36-21-26(2-7-38(36)53-54-43)18-27-19-29(47)22-30(48)20-27/h2-7,19-23,31-32,40,50H,8-18,24-25H2,1H3,(H,51,58,60)(H2,52,53,54,59).

What are the key properties of N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-[4-[[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]methyl-methylamino]piperidin-1-yl]-2-(oxan-4-ylamino)benzamide?

N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-[4-[[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]methyl-methylamino]piperidin-1-yl]-2-(oxan-4-ylamino)benzamide has a molecular weight of 848.93 g/mol, XLogP of 6.28, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-[4-[[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]methyl-methylamino]piperidin-1-yl]-2-(oxan-4-ylamino)benzamide is sourced from PubChem (CID 168872781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).