2-[2-[[[4-[4-[[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]pyrrolidin-1-yl]methyl]piperidine-1-carbonyl]cyclohexyl]amino]methyl]-6-fluoro-3,5-dimethyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-methoxybenzamide

C54H62F2N8O6 — CID 178176152

About 2-[2-[[[4-[4-[[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]pyrrolidin-1-yl]methyl]piperidine-1-carbonyl]cyclohexyl]amino]methyl]-6-fluoro-3,5-dimethyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-methoxybenzamide

2-[2-[[[4-[4-[[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]pyrrolidin-1-yl]methyl]piperidine-1-carbonyl]cyclohexyl]amino]methyl]-6-fluoro-3,5-dimethyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-methoxybenzamide (PubChem CID 178176152) has the molecular formula C54H62F2N8O6 and a molecular weight of 957.14 g/mol. Its IUPAC name is 2-[2-[[[4-[4-[[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]pyrrolidin-1-yl]methyl]piperidine-1-carbonyl]cyclohexyl]amino]methyl]-6-fluoro-3,5-dimethyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-methoxybenzamide.

Molecular Properties

• Compound Name: 2-[2-[[[4-[4-[[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]pyrrolidin-1-yl]methyl]piperidine-1-carbonyl]cyclohexyl]amino]methyl]-6-fluoro-3,5-dimethyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-methoxybenzamide
• PubChem CID: 178176152
• Molecular Formula: C54H62F2N8O6
• Molecular Weight: 957.14 g/mol
• Exact Mass: 956.48
• IUPAC Name: 2-[2-[[[4-[4-[[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]pyrrolidin-1-yl]methyl]piperidine-1-carbonyl]cyclohexyl]amino]methyl]-6-fluoro-3,5-dimethyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-methoxybenzamide
• SMILES: COc1ccc(C(N)=O)c(-c2c(C)c(F)cc3c2C(C)C(CNC2CCC(C(=O)N4CCC(CN5CCC(c6ccc7c(N8CCC(=O)NC8=O)nn(C)c7c6)C5)CC4)CC2)(c2ccccc2)O3)c1F
• InChI: InChI=1S/C54H62F2N8O6/c1-31-41(55)27-44-47(46(31)48-40(50(57)66)16-17-43(69-4)49(48)56)32(2)54(70-44,37-8-6-5-7-9-37)30-58-38-13-10-34(11-14-38)52(67)63-23-18-33(19-24-63)28-62-22-20-36(29-62)35-12-15-39-42(26-35)61(3)60-51(39)64-25-21-45(65)59-53(64)68/h5-9,12,15-17,26-27,32-34,36,38,58H,10-11,13-14,18-25,28-30H2,1-4H3,(H2,57,66)(H,59,65,68)
• InChIKey: QTRMNIWJRPCXGL-UHFFFAOYSA-N
• XLogP: 7.65
• TPSA: 164.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	957.14
LogP ≤ 5	7.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 2-[2-[[[4-[4-[[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]pyrrolidin-1-yl]methyl]piperidine-1-carbonyl]cyclohexyl]amino]methyl]-6-fluoro-3,5-dimethyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-methoxybenzamide (CID 178176152) is 2-[2-[[[4-[4-[[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]pyrrolidin-1-yl]methyl]piperidine-1-carbonyl]cyclohexyl]amino]methyl]-6-fluoro-3,5-dimethyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-methoxybenzamide.

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

The canonical SMILES for 2-[2-[[[4-[4-[[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]pyrrolidin-1-yl]methyl]piperidine-1-carbonyl]cyclohexyl]amino]methyl]-6-fluoro-3,5-dimethyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-methoxybenzamide is COc1ccc(C(N)=O)c(-c2c(C)c(F)cc3c2C(C)C(CNC2CCC(C(=O)N4CCC(CN5CCC(c6ccc7c(N8CCC(=O)NC8=O)nn(C)c7c6)C5)CC4)CC2)(c2ccccc2)O3)c1F.

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

The InChIKey is QTRMNIWJRPCXGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H62F2N8O6/c1-31-41(55)27-44-47(46(31)48-40(50(57)66)16-17-43(69-4)49(48)56)32(2)54(70-44,37-8-6-5-7-9-37)30-58-38-13-10-34(11-14-38)52(67)63-23-18-33(19-24-63)28-62-22-20-36(29-62)35-12-15-39-42(26-35)61(3)60-51(39)64-25-21-45(65)59-53(64)68/h5-9,12,15-17,26-27,32-34,36,38,58H,10-11,13-14,18-25,28-30H2,1-4H3,(H2,57,66)(H,59,65,68).

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

2-[2-[[[4-[4-[[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]pyrrolidin-1-yl]methyl]piperidine-1-carbonyl]cyclohexyl]amino]methyl]-6-fluoro-3,5-dimethyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-methoxybenzamide has a molecular weight of 957.14 g/mol, XLogP of 7.65, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[[4-[4-[[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]pyrrolidin-1-yl]methyl]piperidine-1-carbonyl]cyclohexyl]amino]methyl]-6-fluoro-3,5-dimethyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-methoxybenzamide is sourced from PubChem (CID 178176152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).