3-[5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-1-[[2-[[12-(4-bromo-3-chlorobenzoyl)-7-[3-(methylamino)-1H-indazol-6-yl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-5-yl]methyl]cyclopropyl]methyl]-N-methylpyrazole-5-carboxamide

C58H48Br2ClF3N14O5 — CID 163384095

About 3-[5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-1-[[2-[[12-(4-bromo-3-chlorobenzoyl)-7-[3-(methylamino)-1H-indazol-6-yl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-5-yl]methyl]cyclopropyl]methyl]-N-methylpyrazole-5-carboxamide

3-[5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-1-[[2-[[12-(4-bromo-3-chlorobenzoyl)-7-[3-(methylamino)-1H-indazol-6-yl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-5-yl]methyl]cyclopropyl]methyl]-N-methylpyrazole-5-carboxamide (PubChem CID 163384095) has the molecular formula C58H48Br2ClF3N14O5 and a molecular weight of 1273.37 g/mol. Its IUPAC name is 3-[5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-1-[[2-[[12-(4-bromo-3-chlorobenzoyl)-7-[3-(methylamino)-1H-indazol-6-yl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-5-yl]methyl]cyclopropyl]methyl]-N-methylpyrazole-5-carboxamide.

Molecular Properties

• Compound Name: 3-[5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-1-[[2-[[12-(4-bromo-3-chlorobenzoyl)-7-[3-(methylamino)-1H-indazol-6-yl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-5-yl]methyl]cyclopropyl]methyl]-N-methylpyrazole-5-carboxamide
• PubChem CID: 163384095
• Molecular Formula: C58H48Br2ClF3N14O5
• Molecular Weight: 1273.37 g/mol
• Exact Mass: 1270.19
• IUPAC Name: 3-[5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-1-[[2-[[12-(4-bromo-3-chlorobenzoyl)-7-[3-(methylamino)-1H-indazol-6-yl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-5-yl]methyl]cyclopropyl]methyl]-N-methylpyrazole-5-carboxamide
• SMILES: CNC(=O)c1cc(-n2c(=O)c3c(n4ncc(Cc5ccccc5)c24)CN(C(=O)c2ccc(Br)c(C(F)(F)F)c2)CC3)nn1CC1CC1Cc1cnn2c3c(c(=O)n(-c4ccc5c(NC)n[nH]c5c4)c12)CCN(C(=O)c1ccc(Br)c(Cl)c1)C3
• InChI: InChI=1S/C58H48Br2ClF3N14O5/c1-65-50-38-11-10-37(23-45(38)69-70-50)75-52-35(26-68-77(52)47-28-73(16-14-39(47)56(75)82)55(81)32-9-13-43(60)44(61)22-32)19-33-20-36(33)27-74-46(51(79)66-2)24-49(71-74)76-53-34(18-30-6-4-3-5-7-30)25-67-78(53)48-29-72(17-15-40(48)57(76)83)54(80)31-8-12-42(59)41(21-31)58(62,63)64/h3-13,21-26,33,36H,14-20,27-29H2,1-2H3,(H,66,79)(H2,65,69,70)
• InChIKey: FZUDNIWMRWTIBB-UHFFFAOYSA-N
• XLogP: 8.82
• TPSA: 206.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 12
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1273.37
LogP ≤ 5	8.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 3-[5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-1-[[2-[[12-(4-bromo-3-chlorobenzoyl)-7-[3-(methylamino)-1H-indazol-6-yl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-5-yl]methyl]cyclopropyl]methyl]-N-methylpyrazole-5-carboxamide?

The IUPAC name of 3-[5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-1-[[2-[[12-(4-bromo-3-chlorobenzoyl)-7-[3-(methylamino)-1H-indazol-6-yl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-5-yl]methyl]cyclopropyl]methyl]-N-methylpyrazole-5-carboxamide (CID 163384095) is 3-[5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-1-[[2-[[12-(4-bromo-3-chlorobenzoyl)-7-[3-(methylamino)-1H-indazol-6-yl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-5-yl]methyl]cyclopropyl]methyl]-N-methylpyrazole-5-carboxamide.

What is the SMILES notation for 3-[5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-1-[[2-[[12-(4-bromo-3-chlorobenzoyl)-7-[3-(methylamino)-1H-indazol-6-yl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-5-yl]methyl]cyclopropyl]methyl]-N-methylpyrazole-5-carboxamide?

The canonical SMILES for 3-[5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-1-[[2-[[12-(4-bromo-3-chlorobenzoyl)-7-[3-(methylamino)-1H-indazol-6-yl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-5-yl]methyl]cyclopropyl]methyl]-N-methylpyrazole-5-carboxamide is CNC(=O)c1cc(-n2c(=O)c3c(n4ncc(Cc5ccccc5)c24)CN(C(=O)c2ccc(Br)c(C(F)(F)F)c2)CC3)nn1CC1CC1Cc1cnn2c3c(c(=O)n(-c4ccc5c(NC)n[nH]c5c4)c12)CCN(C(=O)c1ccc(Br)c(Cl)c1)C3.

What is the InChIKey of 3-[5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-1-[[2-[[12-(4-bromo-3-chlorobenzoyl)-7-[3-(methylamino)-1H-indazol-6-yl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-5-yl]methyl]cyclopropyl]methyl]-N-methylpyrazole-5-carboxamide?

The InChIKey is FZUDNIWMRWTIBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H48Br2ClF3N14O5/c1-65-50-38-11-10-37(23-45(38)69-70-50)75-52-35(26-68-77(52)47-28-73(16-14-39(47)56(75)82)55(81)32-9-13-43(60)44(61)22-32)19-33-20-36(33)27-74-46(51(79)66-2)24-49(71-74)76-53-34(18-30-6-4-3-5-7-30)25-67-78(53)48-29-72(17-15-40(48)57(76)83)54(80)31-8-12-42(59)41(21-31)58(62,63)64/h3-13,21-26,33,36H,14-20,27-29H2,1-2H3,(H,66,79)(H2,65,69,70).

What are the key properties of 3-[5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-1-[[2-[[12-(4-bromo-3-chlorobenzoyl)-7-[3-(methylamino)-1H-indazol-6-yl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-5-yl]methyl]cyclopropyl]methyl]-N-methylpyrazole-5-carboxamide?

3-[5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-1-[[2-[[12-(4-bromo-3-chlorobenzoyl)-7-[3-(methylamino)-1H-indazol-6-yl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-5-yl]methyl]cyclopropyl]methyl]-N-methylpyrazole-5-carboxamide has a molecular weight of 1273.37 g/mol, XLogP of 8.82, 12 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-1-[[2-[[12-(4-bromo-3-chlorobenzoyl)-7-[3-(methylamino)-1H-indazol-6-yl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-5-yl]methyl]cyclopropyl]methyl]-N-methylpyrazole-5-carboxamide is sourced from PubChem (CID 163384095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).