5-[(11R)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylpyrazine-2-carboxamide

C31H25BrF3N7O3 — CID 163383895

About 5-[(11R)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylpyrazine-2-carboxamide

5-[(11R)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylpyrazine-2-carboxamide (PubChem CID 163383895) has the molecular formula C31H25BrF3N7O3 and a molecular weight of 680.49 g/mol. Its IUPAC name is 5-[(11R)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylpyrazine-2-carboxamide.

Molecular Properties

• Compound Name: 5-[(11R)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylpyrazine-2-carboxamide
• PubChem CID: 163383895
• Molecular Formula: C31H25BrF3N7O3
• Molecular Weight: 680.49 g/mol
• Exact Mass: 679.12
• IUPAC Name: 5-[(11R)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylpyrazine-2-carboxamide
• SMILES: CNC(=O)c1cnc(-n2c(=O)c3c(n4ncc(Cc5ccccc5)c24)CN(C(=O)c2ccc(Br)c(C(F)(F)F)c2)[C@H](C)C3)cn1
• InChI: InChI=1S/C31H25BrF3N7O3/c1-17-10-21-25(16-40(17)29(44)19-8-9-23(32)22(12-19)31(33,34)35)42-28(20(13-39-42)11-18-6-4-3-5-7-18)41(30(21)45)26-15-37-24(14-38-26)27(43)36-2/h3-9,12-15,17H,10-11,16H2,1-2H3,(H,36,43)/t17-/m1/s1
• InChIKey: QVHJTYLJDMRXEF-QGZVFWFLSA-N
• XLogP: 4.59
• TPSA: 114.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	680.49
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-[(11R)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylpyrazine-2-carboxamide?

The IUPAC name of 5-[(11R)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylpyrazine-2-carboxamide (CID 163383895) is 5-[(11R)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylpyrazine-2-carboxamide.

What is the SMILES notation for 5-[(11R)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylpyrazine-2-carboxamide?

The canonical SMILES for 5-[(11R)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylpyrazine-2-carboxamide is CNC(=O)c1cnc(-n2c(=O)c3c(n4ncc(Cc5ccccc5)c24)CN(C(=O)c2ccc(Br)c(C(F)(F)F)c2)[C@H](C)C3)cn1.

What is the InChIKey of 5-[(11R)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylpyrazine-2-carboxamide?

The InChIKey is QVHJTYLJDMRXEF-QGZVFWFLSA-N. The full InChI is InChI=1S/C31H25BrF3N7O3/c1-17-10-21-25(16-40(17)29(44)19-8-9-23(32)22(12-19)31(33,34)35)42-28(20(13-39-42)11-18-6-4-3-5-7-18)41(30(21)45)26-15-37-24(14-38-26)27(43)36-2/h3-9,12-15,17H,10-11,16H2,1-2H3,(H,36,43)/t17-/m1/s1.

What are the key properties of 5-[(11R)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylpyrazine-2-carboxamide?

5-[(11R)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylpyrazine-2-carboxamide has a molecular weight of 680.49 g/mol, XLogP of 4.59, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(11R)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylpyrazine-2-carboxamide is sourced from PubChem (CID 163383895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).