2-[(2S,3S)-5-chloro-2-[[[1-[3-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]amino]propanoyl]piperidin-4-yl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-methoxybenzamide

C45H46ClF2N7O6 — CID 178174630

About 2-[(2S,3S)-5-chloro-2-[[[1-[3-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]amino]propanoyl]piperidin-4-yl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-methoxybenzamide

2-[(2S,3S)-5-chloro-2-[[[1-[3-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]amino]propanoyl]piperidin-4-yl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-methoxybenzamide (PubChem CID 178174630) has the molecular formula C45H46ClF2N7O6 and a molecular weight of 854.35 g/mol. Its IUPAC name is 2-[(2S,3S)-5-chloro-2-[[[1-[3-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]amino]propanoyl]piperidin-4-yl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-methoxybenzamide.

Molecular Properties

• Compound Name: 2-[(2S,3S)-5-chloro-2-[[[1-[3-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]amino]propanoyl]piperidin-4-yl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-methoxybenzamide
• PubChem CID: 178174630
• Molecular Formula: C45H46ClF2N7O6
• Molecular Weight: 854.35 g/mol
• Exact Mass: 853.32
• IUPAC Name: 2-[(2S,3S)-5-chloro-2-[[[1-[3-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]amino]propanoyl]piperidin-4-yl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-methoxybenzamide
• SMILES: COc1ccc(C(N)=O)c(-c2c(Cl)c(F)cc3c2[C@H](C)[C@@](CNC2CCN(C(=O)CCNc4cccc5c(C6CCC(=O)NC6=O)nn(C)c45)CC2)(c2ccccc2)O3)c1F
• InChI: InChI=1S/C45H46ClF2N7O6/c1-24-36-33(22-30(47)39(46)38(36)37-27(43(49)58)12-14-32(60-3)40(37)48)61-45(24,25-8-5-4-6-9-25)23-51-26-17-20-55(21-18-26)35(57)16-19-50-31-11-7-10-28-41(53-54(2)42(28)31)29-13-15-34(56)52-44(29)59/h4-12,14,22,24,26,29,50-51H,13,15-21,23H2,1-3H3,(H2,49,58)(H,52,56,59)/t24-,29?,45-/m0/s1
• InChIKey: CZUDPHSQCFXVMQ-OSAOFGBRSA-N
• XLogP: 6.27
• TPSA: 169.91 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	854.35
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	4
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 2-[(2S,3S)-5-chloro-2-[[[1-[3-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]amino]propanoyl]piperidin-4-yl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-methoxybenzamide?

The IUPAC name of 2-[(2S,3S)-5-chloro-2-[[[1-[3-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]amino]propanoyl]piperidin-4-yl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-methoxybenzamide (CID 178174630) is 2-[(2S,3S)-5-chloro-2-[[[1-[3-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]amino]propanoyl]piperidin-4-yl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-methoxybenzamide.

What is the SMILES notation for 2-[(2S,3S)-5-chloro-2-[[[1-[3-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]amino]propanoyl]piperidin-4-yl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-methoxybenzamide?

The canonical SMILES for 2-[(2S,3S)-5-chloro-2-[[[1-[3-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]amino]propanoyl]piperidin-4-yl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-methoxybenzamide is COc1ccc(C(N)=O)c(-c2c(Cl)c(F)cc3c2[C@H](C)[C@@](CNC2CCN(C(=O)CCNc4cccc5c(C6CCC(=O)NC6=O)nn(C)c45)CC2)(c2ccccc2)O3)c1F.

What is the InChIKey of 2-[(2S,3S)-5-chloro-2-[[[1-[3-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]amino]propanoyl]piperidin-4-yl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-methoxybenzamide?

The InChIKey is CZUDPHSQCFXVMQ-OSAOFGBRSA-N. The full InChI is InChI=1S/C45H46ClF2N7O6/c1-24-36-33(22-30(47)39(46)38(36)37-27(43(49)58)12-14-32(60-3)40(37)48)61-45(24,25-8-5-4-6-9-25)23-51-26-17-20-55(21-18-26)35(57)16-19-50-31-11-7-10-28-41(53-54(2)42(28)31)29-13-15-34(56)52-44(29)59/h4-12,14,22,24,26,29,50-51H,13,15-21,23H2,1-3H3,(H2,49,58)(H,52,56,59)/t24-,29?,45-/m0/s1.

What are the key properties of 2-[(2S,3S)-5-chloro-2-[[[1-[3-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]amino]propanoyl]piperidin-4-yl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-methoxybenzamide?

2-[(2S,3S)-5-chloro-2-[[[1-[3-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]amino]propanoyl]piperidin-4-yl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-methoxybenzamide has a molecular weight of 854.35 g/mol, XLogP of 6.27, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S,3S)-5-chloro-2-[[[1-[3-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]amino]propanoyl]piperidin-4-yl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-methoxybenzamide is sourced from PubChem (CID 178174630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).