2-[5-chloro-2-[[[4-[4-[[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]-3-methylpiperidin-1-yl]methyl]piperidine-1-carbonyl]cyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-methoxyethoxy)benzamide

C57H67ClF2N8O7 — CID 178174680

About 2-[5-chloro-2-[[[4-[4-[[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]-3-methylpiperidin-1-yl]methyl]piperidine-1-carbonyl]cyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-methoxyethoxy)benzamide

2-[5-chloro-2-[[[4-[4-[[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]-3-methylpiperidin-1-yl]methyl]piperidine-1-carbonyl]cyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-methoxyethoxy)benzamide (PubChem CID 178174680) has the molecular formula C57H67ClF2N8O7 and a molecular weight of 1049.66 g/mol. Its IUPAC name is 2-[5-chloro-2-[[[4-[4-[[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]-3-methylpiperidin-1-yl]methyl]piperidine-1-carbonyl]cyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-methoxyethoxy)benzamide.

Molecular Properties

• Compound Name: 2-[5-chloro-2-[[[4-[4-[[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]-3-methylpiperidin-1-yl]methyl]piperidine-1-carbonyl]cyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-methoxyethoxy)benzamide
• PubChem CID: 178174680
• Molecular Formula: C57H67ClF2N8O7
• Molecular Weight: 1049.66 g/mol
• Exact Mass: 1048.48
• IUPAC Name: 2-[5-chloro-2-[[[4-[4-[[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]-3-methylpiperidin-1-yl]methyl]piperidine-1-carbonyl]cyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-methoxyethoxy)benzamide
• SMILES: COCCOc1ccc(C(N)=O)c(-c2c(Cl)c(F)cc3c2C(C)C(CNC2CCC(C(=O)N4CCC(CN5CCC(c6ccc7c(N8CCC(=O)NC8=O)nn(C)c7c6)C(C)C5)CC4)CC2)(c2ccccc2)O3)c1F
• InChI: InChI=1S/C57H67ClF2N8O7/c1-33-30-66(22-20-40(33)37-12-15-41-44(28-37)65(3)64-54(41)68-25-21-47(69)63-56(68)72)31-35-18-23-67(24-19-35)55(71)36-10-13-39(14-11-36)62-32-57(38-8-6-5-7-9-38)34(2)48-46(75-57)29-43(59)51(58)50(48)49-42(53(61)70)16-17-45(52(49)60)74-27-26-73-4/h5-9,12,15-17,28-29,33-36,39-40,62H,10-11,13-14,18-27,30-32H2,1-4H3,(H2,61,70)(H,63,69,72)
• InChIKey: OIBJCXFPPOMLAH-UHFFFAOYSA-N
• XLogP: 8.65
• TPSA: 173.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1049.66
LogP ≤ 5	8.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[5-chloro-2-[[[4-[4-[[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]-3-methylpiperidin-1-yl]methyl]piperidine-1-carbonyl]cyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-methoxyethoxy)benzamide?

The IUPAC name of 2-[5-chloro-2-[[[4-[4-[[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]-3-methylpiperidin-1-yl]methyl]piperidine-1-carbonyl]cyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-methoxyethoxy)benzamide (CID 178174680) is 2-[5-chloro-2-[[[4-[4-[[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]-3-methylpiperidin-1-yl]methyl]piperidine-1-carbonyl]cyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-methoxyethoxy)benzamide.

What is the SMILES notation for 2-[5-chloro-2-[[[4-[4-[[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]-3-methylpiperidin-1-yl]methyl]piperidine-1-carbonyl]cyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-methoxyethoxy)benzamide?

The canonical SMILES for 2-[5-chloro-2-[[[4-[4-[[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]-3-methylpiperidin-1-yl]methyl]piperidine-1-carbonyl]cyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-methoxyethoxy)benzamide is COCCOc1ccc(C(N)=O)c(-c2c(Cl)c(F)cc3c2C(C)C(CNC2CCC(C(=O)N4CCC(CN5CCC(c6ccc7c(N8CCC(=O)NC8=O)nn(C)c7c6)C(C)C5)CC4)CC2)(c2ccccc2)O3)c1F.

What is the InChIKey of 2-[5-chloro-2-[[[4-[4-[[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]-3-methylpiperidin-1-yl]methyl]piperidine-1-carbonyl]cyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-methoxyethoxy)benzamide?

The InChIKey is OIBJCXFPPOMLAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H67ClF2N8O7/c1-33-30-66(22-20-40(33)37-12-15-41-44(28-37)65(3)64-54(41)68-25-21-47(69)63-56(68)72)31-35-18-23-67(24-19-35)55(71)36-10-13-39(14-11-36)62-32-57(38-8-6-5-7-9-38)34(2)48-46(75-57)29-43(59)51(58)50(48)49-42(53(61)70)16-17-45(52(49)60)74-27-26-73-4/h5-9,12,15-17,28-29,33-36,39-40,62H,10-11,13-14,18-27,30-32H2,1-4H3,(H2,61,70)(H,63,69,72).

What are the key properties of 2-[5-chloro-2-[[[4-[4-[[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]-3-methylpiperidin-1-yl]methyl]piperidine-1-carbonyl]cyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-methoxyethoxy)benzamide?

2-[5-chloro-2-[[[4-[4-[[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]-3-methylpiperidin-1-yl]methyl]piperidine-1-carbonyl]cyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-methoxyethoxy)benzamide has a molecular weight of 1049.66 g/mol, XLogP of 8.65, 15 rotatable bonds, 3 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-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]-3-methylpiperidin-1-yl]methyl]piperidine-1-carbonyl]cyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-methoxyethoxy)benzamide is sourced from PubChem (CID 178174680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).