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

C33H28BrF3N8O2 — CID 165083834

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

(11R)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[1-methyl-5-(5-methyl-3H-pyrazol-4-yl)pyrazol-3-yl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one (PubChem CID 165083834) has the molecular formula C33H28BrF3N8O2 and a molecular weight of 705.54 g/mol. Its IUPAC name is (11R)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[1-methyl-5-(5-methyl-3H-pyrazol-4-yl)pyrazol-3-yl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one.

Molecular Properties

• Compound Name: (11R)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[1-methyl-5-(5-methyl-3H-pyrazol-4-yl)pyrazol-3-yl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one
• PubChem CID: 165083834
• Molecular Formula: C33H28BrF3N8O2
• Molecular Weight: 705.54 g/mol
• Exact Mass: 704.15
• IUPAC Name: (11R)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[1-methyl-5-(5-methyl-3H-pyrazol-4-yl)pyrazol-3-yl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one
• SMILES: CC1=C(c2cc(-n3c(=O)c4c(n5ncc(Cc6ccccc6)c35)CN(C(=O)c3ccc(Br)c(C(F)(F)F)c3)[C@H](C)C4)nn2C)CN=N1
• InChI: InChI=1S/C33H28BrF3N8O2/c1-18-11-23-28(17-43(18)31(46)21-9-10-26(34)25(13-21)33(35,36)37)45-30(22(15-39-45)12-20-7-5-4-6-8-20)44(32(23)47)29-14-27(42(3)41-29)24-16-38-40-19(24)2/h4-10,13-15,18H,11-12,16-17H2,1-3H3/t18-/m1/s1
• InChIKey: VOGCJORJBGIZOC-GOSISDBHSA-N
• XLogP: 6.37
• TPSA: 102.15 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	705.54
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of (11R)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[1-methyl-5-(5-methyl-3H-pyrazol-4-yl)pyrazol-3-yl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one (CID 165083834) is (11R)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[1-methyl-5-(5-methyl-3H-pyrazol-4-yl)pyrazol-3-yl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one.

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

The canonical SMILES for (11R)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[1-methyl-5-(5-methyl-3H-pyrazol-4-yl)pyrazol-3-yl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one is CC1=C(c2cc(-n3c(=O)c4c(n5ncc(Cc6ccccc6)c35)CN(C(=O)c3ccc(Br)c(C(F)(F)F)c3)[C@H](C)C4)nn2C)CN=N1.

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

The InChIKey is VOGCJORJBGIZOC-GOSISDBHSA-N. The full InChI is InChI=1S/C33H28BrF3N8O2/c1-18-11-23-28(17-43(18)31(46)21-9-10-26(34)25(13-21)33(35,36)37)45-30(22(15-39-45)12-20-7-5-4-6-8-20)44(32(23)47)29-14-27(42(3)41-29)24-16-38-40-19(24)2/h4-10,13-15,18H,11-12,16-17H2,1-3H3/t18-/m1/s1.

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

(11R)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[1-methyl-5-(5-methyl-3H-pyrazol-4-yl)pyrazol-3-yl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one has a molecular weight of 705.54 g/mol, XLogP of 6.37, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (11R)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[1-methyl-5-(5-methyl-3H-pyrazol-4-yl)pyrazol-3-yl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one is sourced from PubChem (CID 165083834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).