N-[(2S)-2-[[3-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]cyclobutyl]oxypropyl-methylamino]methyl]-2-methyl-6-morpholin-4-yl-3H-1-benzofuran-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide

C42H46F3N7O8 — CID 155437753

About N-[(2S)-2-[[3-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]cyclobutyl]oxypropyl-methylamino]methyl]-2-methyl-6-morpholin-4-yl-3H-1-benzofuran-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide

N-[(2S)-2-[[3-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]cyclobutyl]oxypropyl-methylamino]methyl]-2-methyl-6-morpholin-4-yl-3H-1-benzofuran-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide (PubChem CID 155437753) has the molecular formula C42H46F3N7O8 and a molecular weight of 833.86 g/mol. Its IUPAC name is N-[(2S)-2-[[3-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]cyclobutyl]oxypropyl-methylamino]methyl]-2-methyl-6-morpholin-4-yl-3H-1-benzofuran-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-2-[[3-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]cyclobutyl]oxypropyl-methylamino]methyl]-2-methyl-6-morpholin-4-yl-3H-1-benzofuran-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
• PubChem CID: 155437753
• Molecular Formula: C42H46F3N7O8
• Molecular Weight: 833.86 g/mol
• Exact Mass: 833.34
• IUPAC Name: N-[(2S)-2-[[3-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]cyclobutyl]oxypropyl-methylamino]methyl]-2-methyl-6-morpholin-4-yl-3H-1-benzofuran-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
• SMILES: CN(CCCOC1CC(Nc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)C1)C[C@]1(C)Cc2cc(NC(=O)c3cccc(C(F)(F)F)n3)c(N3CCOCC3)cc2O1
• InChI: InChI=1S/C42H46F3N7O8/c1-41(22-24-18-30(32(21-33(24)60-41)51-13-16-58-17-14-51)48-37(54)29-8-4-9-34(47-29)42(43,44)45)23-50(2)12-5-15-59-26-19-25(20-26)46-28-7-3-6-27-36(28)40(57)52(39(27)56)31-10-11-35(53)49-38(31)55/h3-4,6-9,18,21,25-26,31,46H,5,10-17,19-20,22-23H2,1-2H3,(H,48,54)(H,49,53,55)/t25?,26?,31?,41-/m0/s1
• InChIKey: XZJFXRNLFAZSBJ-LXCASROVSA-N
• XLogP: 4.27
• TPSA: 171.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	833.86
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-[[3-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]cyclobutyl]oxypropyl-methylamino]methyl]-2-methyl-6-morpholin-4-yl-3H-1-benzofuran-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?

The IUPAC name of N-[(2S)-2-[[3-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]cyclobutyl]oxypropyl-methylamino]methyl]-2-methyl-6-morpholin-4-yl-3H-1-benzofuran-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide (CID 155437753) is N-[(2S)-2-[[3-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]cyclobutyl]oxypropyl-methylamino]methyl]-2-methyl-6-morpholin-4-yl-3H-1-benzofuran-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide.

What is the SMILES notation for N-[(2S)-2-[[3-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]cyclobutyl]oxypropyl-methylamino]methyl]-2-methyl-6-morpholin-4-yl-3H-1-benzofuran-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?

The canonical SMILES for N-[(2S)-2-[[3-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]cyclobutyl]oxypropyl-methylamino]methyl]-2-methyl-6-morpholin-4-yl-3H-1-benzofuran-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide is CN(CCCOC1CC(Nc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)C1)C[C@]1(C)Cc2cc(NC(=O)c3cccc(C(F)(F)F)n3)c(N3CCOCC3)cc2O1.

What is the InChIKey of N-[(2S)-2-[[3-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]cyclobutyl]oxypropyl-methylamino]methyl]-2-methyl-6-morpholin-4-yl-3H-1-benzofuran-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?

The InChIKey is XZJFXRNLFAZSBJ-LXCASROVSA-N. The full InChI is InChI=1S/C42H46F3N7O8/c1-41(22-24-18-30(32(21-33(24)60-41)51-13-16-58-17-14-51)48-37(54)29-8-4-9-34(47-29)42(43,44)45)23-50(2)12-5-15-59-26-19-25(20-26)46-28-7-3-6-27-36(28)40(57)52(39(27)56)31-10-11-35(53)49-38(31)55/h3-4,6-9,18,21,25-26,31,46H,5,10-17,19-20,22-23H2,1-2H3,(H,48,54)(H,49,53,55)/t25?,26?,31?,41-/m0/s1.

What are the key properties of N-[(2S)-2-[[3-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]cyclobutyl]oxypropyl-methylamino]methyl]-2-methyl-6-morpholin-4-yl-3H-1-benzofuran-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?

N-[(2S)-2-[[3-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]cyclobutyl]oxypropyl-methylamino]methyl]-2-methyl-6-morpholin-4-yl-3H-1-benzofuran-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide has a molecular weight of 833.86 g/mol, XLogP of 4.27, 13 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-2-[[3-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]cyclobutyl]oxypropyl-methylamino]methyl]-2-methyl-6-morpholin-4-yl-3H-1-benzofuran-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide is sourced from PubChem (CID 155437753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).