2-[5-chloro-2-[[[4-[3-[4-[2-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]ethyl]piperidin-1-yl]propylcarbamoyl]cyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-methoxybenzamide

C53H61ClF2N8O6 — CID 178175546

About 2-[5-chloro-2-[[[4-[3-[4-[2-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]ethyl]piperidin-1-yl]propylcarbamoyl]cyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-methoxybenzamide

2-[5-chloro-2-[[[4-[3-[4-[2-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]ethyl]piperidin-1-yl]propylcarbamoyl]cyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-methoxybenzamide (PubChem CID 178175546) has the molecular formula C53H61ClF2N8O6 and a molecular weight of 979.57 g/mol. Its IUPAC name is 2-[5-chloro-2-[[[4-[3-[4-[2-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]ethyl]piperidin-1-yl]propylcarbamoyl]cyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-methoxybenzamide.

Molecular Properties

• Compound Name: 2-[5-chloro-2-[[[4-[3-[4-[2-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]ethyl]piperidin-1-yl]propylcarbamoyl]cyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-methoxybenzamide
• PubChem CID: 178175546
• Molecular Formula: C53H61ClF2N8O6
• Molecular Weight: 979.57 g/mol
• Exact Mass: 978.44
• IUPAC Name: 2-[5-chloro-2-[[[4-[3-[4-[2-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]ethyl]piperidin-1-yl]propylcarbamoyl]cyclohexyl]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)cc3c2C(C)C(CNC2CCC(C(=O)NCCCN4CCC(CCc5ccc6c(N7CCC(=O)NC7=O)nn(C)c6c5)CC4)CC2)(c2ccccc2)O3)c1F
• InChI: InChI=1S/C53H61ClF2N8O6/c1-31-44-42(29-39(55)47(54)46(44)45-38(49(57)66)18-19-41(69-3)48(45)56)70-53(31,35-8-5-4-6-9-35)30-59-36-15-13-34(14-16-36)51(67)58-23-7-24-63-25-20-32(21-26-63)10-11-33-12-17-37-40(28-33)62(2)61-50(37)64-27-22-43(65)60-52(64)68/h4-6,8-9,12,17-19,28-29,31-32,34,36,59H,7,10-11,13-16,20-27,30H2,1-3H3,(H2,57,66)(H,58,67)(H,60,65,68)
• InChIKey: QXUPSQVZHABIDV-UHFFFAOYSA-N
• XLogP: 8.12
• TPSA: 173.15 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	979.57
LogP ≤ 5	8.12
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

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-[3-[4-[2-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]ethyl]piperidin-1-yl]propylcarbamoyl]cyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-methoxybenzamide?

The IUPAC name of 2-[5-chloro-2-[[[4-[3-[4-[2-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]ethyl]piperidin-1-yl]propylcarbamoyl]cyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-methoxybenzamide (CID 178175546) is 2-[5-chloro-2-[[[4-[3-[4-[2-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]ethyl]piperidin-1-yl]propylcarbamoyl]cyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-methoxybenzamide.

What is the SMILES notation for 2-[5-chloro-2-[[[4-[3-[4-[2-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]ethyl]piperidin-1-yl]propylcarbamoyl]cyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-methoxybenzamide?

The canonical SMILES for 2-[5-chloro-2-[[[4-[3-[4-[2-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]ethyl]piperidin-1-yl]propylcarbamoyl]cyclohexyl]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)cc3c2C(C)C(CNC2CCC(C(=O)NCCCN4CCC(CCc5ccc6c(N7CCC(=O)NC7=O)nn(C)c6c5)CC4)CC2)(c2ccccc2)O3)c1F.

What is the InChIKey of 2-[5-chloro-2-[[[4-[3-[4-[2-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]ethyl]piperidin-1-yl]propylcarbamoyl]cyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-methoxybenzamide?

The InChIKey is QXUPSQVZHABIDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H61ClF2N8O6/c1-31-44-42(29-39(55)47(54)46(44)45-38(49(57)66)18-19-41(69-3)48(45)56)70-53(31,35-8-5-4-6-9-35)30-59-36-15-13-34(14-16-36)51(67)58-23-7-24-63-25-20-32(21-26-63)10-11-33-12-17-37-40(28-33)62(2)61-50(37)64-27-22-43(65)60-52(64)68/h4-6,8-9,12,17-19,28-29,31-32,34,36,59H,7,10-11,13-16,20-27,30H2,1-3H3,(H2,57,66)(H,58,67)(H,60,65,68).

What are the key properties of 2-[5-chloro-2-[[[4-[3-[4-[2-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]ethyl]piperidin-1-yl]propylcarbamoyl]cyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-methoxybenzamide?

2-[5-chloro-2-[[[4-[3-[4-[2-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]ethyl]piperidin-1-yl]propylcarbamoyl]cyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-methoxybenzamide has a molecular weight of 979.57 g/mol, XLogP of 8.12, 16 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-chloro-2-[[[4-[3-[4-[2-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]ethyl]piperidin-1-yl]propylcarbamoyl]cyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-methoxybenzamide is sourced from PubChem (CID 178175546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).