methyl N-[1-[2-[7-[4-[[6-[4-(2,2-dimethylpropanoyl)-2-methylpiperazin-1-yl]-3-pyridinyl]carbamoyl]-2-(trifluoromethoxy)phenyl]-3H-benzo[e]benzimidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C46H53F3N8O6 — CID 123895677

About methyl N-[1-[2-[7-[4-[[6-[4-(2,2-dimethylpropanoyl)-2-methylpiperazin-1-yl]-3-pyridinyl]carbamoyl]-2-(trifluoromethoxy)phenyl]-3H-benzo[e]benzimidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[1-[2-[7-[4-[[6-[4-(2,2-dimethylpropanoyl)-2-methylpiperazin-1-yl]-3-pyridinyl]carbamoyl]-2-(trifluoromethoxy)phenyl]-3H-benzo[e]benzimidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 123895677) has the molecular formula C46H53F3N8O6 and a molecular weight of 870.97 g/mol. Its IUPAC name is methyl N-[1-[2-[7-[4-[[6-[4-(2,2-dimethylpropanoyl)-2-methylpiperazin-1-yl]-3-pyridinyl]carbamoyl]-2-(trifluoromethoxy)phenyl]-3H-benzo[e]benzimidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[1-[2-[7-[4-[[6-[4-(2,2-dimethylpropanoyl)-2-methylpiperazin-1-yl]-3-pyridinyl]carbamoyl]-2-(trifluoromethoxy)phenyl]-3H-benzo[e]benzimidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 123895677
• Molecular Formula: C46H53F3N8O6
• Molecular Weight: 870.97 g/mol
• Exact Mass: 870.40
• IUPAC Name: methyl N-[1-[2-[7-[4-[[6-[4-(2,2-dimethylpropanoyl)-2-methylpiperazin-1-yl]-3-pyridinyl]carbamoyl]-2-(trifluoromethoxy)phenyl]-3H-benzo[e]benzimidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)NC(C(=O)N1CC(C)CC1c1nc2c(ccc3cc(-c4ccc(C(=O)Nc5ccc(N6CCN(C(=O)C(C)(C)C)CC6C)nc5)cc4OC(F)(F)F)ccc32)[nH]1)C(C)C
• InChI: InChI=1S/C46H53F3N8O6/c1-25(2)38(54-44(61)62-8)42(59)57-23-26(3)19-35(57)40-52-34-15-11-29-20-28(9-14-33(29)39(34)53-40)32-13-10-30(21-36(32)63-46(47,48)49)41(58)51-31-12-16-37(50-22-31)56-18-17-55(24-27(56)4)43(60)45(5,6)7/h9-16,20-22,25-27,35,38H,17-19,23-24H2,1-8H3,(H,51,58)(H,52,53)(H,54,61)
• InChIKey: XUCWSNAXODMIKT-UHFFFAOYSA-N
• XLogP: 8.30
• TPSA: 162.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	870.97
LogP ≤ 5	8.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[2-[7-[4-[[6-[4-(2,2-dimethylpropanoyl)-2-methylpiperazin-1-yl]-3-pyridinyl]carbamoyl]-2-(trifluoromethoxy)phenyl]-3H-benzo[e]benzimidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[1-[2-[7-[4-[[6-[4-(2,2-dimethylpropanoyl)-2-methylpiperazin-1-yl]-3-pyridinyl]carbamoyl]-2-(trifluoromethoxy)phenyl]-3H-benzo[e]benzimidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 123895677) is methyl N-[1-[2-[7-[4-[[6-[4-(2,2-dimethylpropanoyl)-2-methylpiperazin-1-yl]-3-pyridinyl]carbamoyl]-2-(trifluoromethoxy)phenyl]-3H-benzo[e]benzimidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[1-[2-[7-[4-[[6-[4-(2,2-dimethylpropanoyl)-2-methylpiperazin-1-yl]-3-pyridinyl]carbamoyl]-2-(trifluoromethoxy)phenyl]-3H-benzo[e]benzimidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[1-[2-[7-[4-[[6-[4-(2,2-dimethylpropanoyl)-2-methylpiperazin-1-yl]-3-pyridinyl]carbamoyl]-2-(trifluoromethoxy)phenyl]-3H-benzo[e]benzimidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)NC(C(=O)N1CC(C)CC1c1nc2c(ccc3cc(-c4ccc(C(=O)Nc5ccc(N6CCN(C(=O)C(C)(C)C)CC6C)nc5)cc4OC(F)(F)F)ccc32)[nH]1)C(C)C.

What is the InChIKey of methyl N-[1-[2-[7-[4-[[6-[4-(2,2-dimethylpropanoyl)-2-methylpiperazin-1-yl]-3-pyridinyl]carbamoyl]-2-(trifluoromethoxy)phenyl]-3H-benzo[e]benzimidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is XUCWSNAXODMIKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H53F3N8O6/c1-25(2)38(54-44(61)62-8)42(59)57-23-26(3)19-35(57)40-52-34-15-11-29-20-28(9-14-33(29)39(34)53-40)32-13-10-30(21-36(32)63-46(47,48)49)41(58)51-31-12-16-37(50-22-31)56-18-17-55(24-27(56)4)43(60)45(5,6)7/h9-16,20-22,25-27,35,38H,17-19,23-24H2,1-8H3,(H,51,58)(H,52,53)(H,54,61).

What are the key properties of methyl N-[1-[2-[7-[4-[[6-[4-(2,2-dimethylpropanoyl)-2-methylpiperazin-1-yl]-3-pyridinyl]carbamoyl]-2-(trifluoromethoxy)phenyl]-3H-benzo[e]benzimidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[1-[2-[7-[4-[[6-[4-(2,2-dimethylpropanoyl)-2-methylpiperazin-1-yl]-3-pyridinyl]carbamoyl]-2-(trifluoromethoxy)phenyl]-3H-benzo[e]benzimidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 870.97 g/mol, XLogP of 8.30, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[1-[2-[7-[4-[[6-[4-(2,2-dimethylpropanoyl)-2-methylpiperazin-1-yl]-3-pyridinyl]carbamoyl]-2-(trifluoromethoxy)phenyl]-3H-benzo[e]benzimidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 123895677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).