2-[5-chloro-2-[[[4-[4-[[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5,7-difluoro-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)-N-methylbenzamide

C58H67ClF4N8O7 — CID 178175676

About 2-[5-chloro-2-[[[4-[4-[[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5,7-difluoro-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)-N-methylbenzamide

2-[5-chloro-2-[[[4-[4-[[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5,7-difluoro-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)-N-methylbenzamide (PubChem CID 178175676) has the molecular formula C58H67ClF4N8O7 and a molecular weight of 1099.67 g/mol. Its IUPAC name is 2-[5-chloro-2-[[[4-[4-[[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5,7-difluoro-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)-N-methylbenzamide.

Molecular Properties

• Compound Name: 2-[5-chloro-2-[[[4-[4-[[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5,7-difluoro-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)-N-methylbenzamide
• PubChem CID: 178175676
• Molecular Formula: C58H67ClF4N8O7
• Molecular Weight: 1099.67 g/mol
• Exact Mass: 1098.48
• IUPAC Name: 2-[5-chloro-2-[[[4-[4-[[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5,7-difluoro-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)-N-methylbenzamide
• SMILES: CNC(=O)c1ccc(OCCOC)c(F)c1-c1c(Cl)c(F)cc2c1C(C)C(CNC1CCC(C(=O)N3CCC(CN4CCC(c5c(F)cc6c(N7CCC(=O)NC7=O)nn(C)c6c5F)C(C)C4)CC3)CC1)(c1ccccc1)O2
• InChI: InChI=1S/C58H67ClF4N8O7/c1-32-29-69(21-19-38(32)47-41(60)27-40-53(52(47)63)68(4)67-54(40)71-24-20-45(72)66-57(71)75)30-34-17-22-70(23-18-34)56(74)35-11-13-37(14-12-35)65-31-58(36-9-7-6-8-10-36)33(2)46-44(78-58)28-42(61)50(59)49(46)48-39(55(73)64-3)15-16-43(51(48)62)77-26-25-76-5/h6-10,15-16,27-28,32-35,37-38,65H,11-14,17-26,29-31H2,1-5H3,(H,64,73)(H,66,72,75)
• InChIKey: DPPITPZYPOQEFP-UHFFFAOYSA-N
• XLogP: 9.19
• TPSA: 159.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1099.67
LogP ≤ 5	9.19
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)-5,7-difluoro-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)-N-methylbenzamide?

The IUPAC name of 2-[5-chloro-2-[[[4-[4-[[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5,7-difluoro-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)-N-methylbenzamide (CID 178175676) is 2-[5-chloro-2-[[[4-[4-[[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5,7-difluoro-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)-N-methylbenzamide.

What is the SMILES notation for 2-[5-chloro-2-[[[4-[4-[[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5,7-difluoro-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)-N-methylbenzamide?

The canonical SMILES for 2-[5-chloro-2-[[[4-[4-[[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5,7-difluoro-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)-N-methylbenzamide is CNC(=O)c1ccc(OCCOC)c(F)c1-c1c(Cl)c(F)cc2c1C(C)C(CNC1CCC(C(=O)N3CCC(CN4CCC(c5c(F)cc6c(N7CCC(=O)NC7=O)nn(C)c6c5F)C(C)C4)CC3)CC1)(c1ccccc1)O2.

What is the InChIKey of 2-[5-chloro-2-[[[4-[4-[[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5,7-difluoro-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)-N-methylbenzamide?

The InChIKey is DPPITPZYPOQEFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H67ClF4N8O7/c1-32-29-69(21-19-38(32)47-41(60)27-40-53(52(47)63)68(4)67-54(40)71-24-20-45(72)66-57(71)75)30-34-17-22-70(23-18-34)56(74)35-11-13-37(14-12-35)65-31-58(36-9-7-6-8-10-36)33(2)46-44(78-58)28-42(61)50(59)49(46)48-39(55(73)64-3)15-16-43(51(48)62)77-26-25-76-5/h6-10,15-16,27-28,32-35,37-38,65H,11-14,17-26,29-31H2,1-5H3,(H,64,73)(H,66,72,75).

What are the key properties of 2-[5-chloro-2-[[[4-[4-[[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5,7-difluoro-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)-N-methylbenzamide?

2-[5-chloro-2-[[[4-[4-[[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5,7-difluoro-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)-N-methylbenzamide has a molecular weight of 1099.67 g/mol, XLogP of 9.19, 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)-5,7-difluoro-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)-N-methylbenzamide is sourced from PubChem (CID 178175676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).