2-[5-chloro-2-[[[4-[4-[[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperidin-1-yl]methyl]-4-methylpiperidine-1-carbonyl]cyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)benzamide

C57H66ClF2N7O7 — CID 178174648

About 2-[5-chloro-2-[[[4-[4-[[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperidin-1-yl]methyl]-4-methylpiperidine-1-carbonyl]cyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)benzamide

2-[5-chloro-2-[[[4-[4-[[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperidin-1-yl]methyl]-4-methylpiperidine-1-carbonyl]cyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)benzamide (PubChem CID 178174648) has the molecular formula C57H66ClF2N7O7 and a molecular weight of 1034.65 g/mol. Its IUPAC name is 2-[5-chloro-2-[[[4-[4-[[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperidin-1-yl]methyl]-4-methylpiperidine-1-carbonyl]cyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)benzamide.

Molecular Properties

• Compound Name: 2-[5-chloro-2-[[[4-[4-[[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperidin-1-yl]methyl]-4-methylpiperidine-1-carbonyl]cyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)benzamide
• PubChem CID: 178174648
• Molecular Formula: C57H66ClF2N7O7
• Molecular Weight: 1034.65 g/mol
• Exact Mass: 1033.47
• IUPAC Name: 2-[5-chloro-2-[[[4-[4-[[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperidin-1-yl]methyl]-4-methylpiperidine-1-carbonyl]cyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)benzamide
• SMILES: CC1c2c(cc(F)c(Cl)c2-c2c(C(N)=O)ccc(OCCO)c2F)OC1(CNC1CCC(C(=O)N2CCC(C)(CN3CCC(c4ccc5c(C6CCC(=O)NC6=O)nn(C)c5c4)CC3)CC2)CC1)c1ccccc1
• InChI: InChI=1S/C57H66ClF2N7O7/c1-33-47-45(30-42(59)50(58)49(47)48-40(53(61)70)15-17-44(51(48)60)73-28-27-68)74-57(33,37-7-5-4-6-8-37)31-62-38-12-9-35(10-13-38)55(72)67-25-21-56(2,22-26-67)32-66-23-19-34(20-24-66)36-11-14-39-43(29-36)65(3)64-52(39)41-16-18-46(69)63-54(41)71/h4-8,11,14-15,17,29-30,33-35,38,41,62,68H,9-10,12-13,16,18-28,31-32H2,1-3H3,(H2,61,70)(H,63,69,71)
• InChIKey: CASXJDPYSZGCCV-UHFFFAOYSA-N
• XLogP: 8.21
• TPSA: 181.35 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1034.65
LogP ≤ 5	8.21
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[5-chloro-2-[[[4-[4-[[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperidin-1-yl]methyl]-4-methylpiperidine-1-carbonyl]cyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)benzamide?

The IUPAC name of 2-[5-chloro-2-[[[4-[4-[[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperidin-1-yl]methyl]-4-methylpiperidine-1-carbonyl]cyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)benzamide (CID 178174648) is 2-[5-chloro-2-[[[4-[4-[[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperidin-1-yl]methyl]-4-methylpiperidine-1-carbonyl]cyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)benzamide.

What is the SMILES notation for 2-[5-chloro-2-[[[4-[4-[[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperidin-1-yl]methyl]-4-methylpiperidine-1-carbonyl]cyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)benzamide?

The canonical SMILES for 2-[5-chloro-2-[[[4-[4-[[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperidin-1-yl]methyl]-4-methylpiperidine-1-carbonyl]cyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)benzamide is CC1c2c(cc(F)c(Cl)c2-c2c(C(N)=O)ccc(OCCO)c2F)OC1(CNC1CCC(C(=O)N2CCC(C)(CN3CCC(c4ccc5c(C6CCC(=O)NC6=O)nn(C)c5c4)CC3)CC2)CC1)c1ccccc1.

What is the InChIKey of 2-[5-chloro-2-[[[4-[4-[[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperidin-1-yl]methyl]-4-methylpiperidine-1-carbonyl]cyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)benzamide?

The InChIKey is CASXJDPYSZGCCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H66ClF2N7O7/c1-33-47-45(30-42(59)50(58)49(47)48-40(53(61)70)15-17-44(51(48)60)73-28-27-68)74-57(33,37-7-5-4-6-8-37)31-62-38-12-9-35(10-13-38)55(72)67-25-21-56(2,22-26-67)32-66-23-19-34(20-24-66)36-11-14-39-43(29-36)65(3)64-52(39)41-16-18-46(69)63-54(41)71/h4-8,11,14-15,17,29-30,33-35,38,41,62,68H,9-10,12-13,16,18-28,31-32H2,1-3H3,(H2,61,70)(H,63,69,71).

What are the key properties of 2-[5-chloro-2-[[[4-[4-[[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperidin-1-yl]methyl]-4-methylpiperidine-1-carbonyl]cyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)benzamide?

2-[5-chloro-2-[[[4-[4-[[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperidin-1-yl]methyl]-4-methylpiperidine-1-carbonyl]cyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)benzamide has a molecular weight of 1034.65 g/mol, XLogP of 8.21, 14 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-chloro-2-[[[4-[4-[[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperidin-1-yl]methyl]-4-methylpiperidine-1-carbonyl]cyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)benzamide is sourced from PubChem (CID 178174648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).