2-[2-[[[4-[4-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]ethyl]piperidin-1-yl]phenyl]methylamino]methyl]-6-fluoro-3,5-dimethyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)benzamide

C57H64F2N8O6 — CID 178174679

About 2-[2-[[[4-[4-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]ethyl]piperidin-1-yl]phenyl]methylamino]methyl]-6-fluoro-3,5-dimethyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)benzamide

2-[2-[[[4-[4-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]ethyl]piperidin-1-yl]phenyl]methylamino]methyl]-6-fluoro-3,5-dimethyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)benzamide (PubChem CID 178174679) has the molecular formula C57H64F2N8O6 and a molecular weight of 995.18 g/mol. Its IUPAC name is 2-[2-[[[4-[4-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]ethyl]piperidin-1-yl]phenyl]methylamino]methyl]-6-fluoro-3,5-dimethyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)benzamide.

Molecular Properties

• Compound Name: 2-[2-[[[4-[4-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]ethyl]piperidin-1-yl]phenyl]methylamino]methyl]-6-fluoro-3,5-dimethyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)benzamide
• PubChem CID: 178174679
• Molecular Formula: C57H64F2N8O6
• Molecular Weight: 995.18 g/mol
• Exact Mass: 994.49
• IUPAC Name: 2-[2-[[[4-[4-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]ethyl]piperidin-1-yl]phenyl]methylamino]methyl]-6-fluoro-3,5-dimethyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)benzamide
• SMILES: Cc1c(F)cc2c(c1-c1c(C(N)=O)ccc(OCCO)c1F)C(C)C(CNCc1ccc(N3CCC(CCN4CCC(c5ccc6c(N7CCC(=O)NC7=O)nn(C)c6c5)CC4)CC3)cc1)(c1ccccc1)O2
• InChI: InChI=1S/C57H64F2N8O6/c1-35-45(58)32-48-51(50(35)52-44(54(60)70)15-16-47(53(52)59)72-30-29-68)36(2)57(73-48,41-7-5-4-6-8-41)34-61-33-38-9-12-42(13-10-38)66-26-18-37(19-27-66)17-23-65-24-20-39(21-25-65)40-11-14-43-46(31-40)64(3)63-55(43)67-28-22-49(69)62-56(67)71/h4-16,31-32,36-37,39,61,68H,17-30,33-34H2,1-3H3,(H2,60,70)(H,62,69,71)
• InChIKey: LIYDAEWTQBZAJE-UHFFFAOYSA-N
• XLogP: 8.41
• TPSA: 167.52 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	995.18
LogP ≤ 5	8.41
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[[4-[4-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]ethyl]piperidin-1-yl]phenyl]methylamino]methyl]-6-fluoro-3,5-dimethyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)benzamide?

The IUPAC name of 2-[2-[[[4-[4-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]ethyl]piperidin-1-yl]phenyl]methylamino]methyl]-6-fluoro-3,5-dimethyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)benzamide (CID 178174679) is 2-[2-[[[4-[4-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]ethyl]piperidin-1-yl]phenyl]methylamino]methyl]-6-fluoro-3,5-dimethyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)benzamide.

What is the SMILES notation for 2-[2-[[[4-[4-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]ethyl]piperidin-1-yl]phenyl]methylamino]methyl]-6-fluoro-3,5-dimethyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)benzamide?

The canonical SMILES for 2-[2-[[[4-[4-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]ethyl]piperidin-1-yl]phenyl]methylamino]methyl]-6-fluoro-3,5-dimethyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)benzamide is Cc1c(F)cc2c(c1-c1c(C(N)=O)ccc(OCCO)c1F)C(C)C(CNCc1ccc(N3CCC(CCN4CCC(c5ccc6c(N7CCC(=O)NC7=O)nn(C)c6c5)CC4)CC3)cc1)(c1ccccc1)O2.

What is the InChIKey of 2-[2-[[[4-[4-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]ethyl]piperidin-1-yl]phenyl]methylamino]methyl]-6-fluoro-3,5-dimethyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)benzamide?

The InChIKey is LIYDAEWTQBZAJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H64F2N8O6/c1-35-45(58)32-48-51(50(35)52-44(54(60)70)15-16-47(53(52)59)72-30-29-68)36(2)57(73-48,41-7-5-4-6-8-41)34-61-33-38-9-12-42(13-10-38)66-26-18-37(19-27-66)17-23-65-24-20-39(21-25-65)40-11-14-43-46(31-40)64(3)63-55(43)67-28-22-49(69)62-56(67)71/h4-16,31-32,36-37,39,61,68H,17-30,33-34H2,1-3H3,(H2,60,70)(H,62,69,71).

What are the key properties of 2-[2-[[[4-[4-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]ethyl]piperidin-1-yl]phenyl]methylamino]methyl]-6-fluoro-3,5-dimethyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)benzamide?

2-[2-[[[4-[4-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]ethyl]piperidin-1-yl]phenyl]methylamino]methyl]-6-fluoro-3,5-dimethyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)benzamide has a molecular weight of 995.18 g/mol, XLogP of 8.41, 16 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[[4-[4-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]ethyl]piperidin-1-yl]phenyl]methylamino]methyl]-6-fluoro-3,5-dimethyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)benzamide is sourced from PubChem (CID 178174679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).