5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-7-[3-(methylamino)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one

C31H24BrF3N8O2 — CID 163383870

IUPAC5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-7-[3-(methylamino)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one
SMILESCNc1nnc2cc(-n3c(=O)c4c(n5ncc(Cc6ccccc6)c35)CN(C(=O)c3ccc(Br)c(C(F)(F)F)c3)CC4)ccn12
InChIInChI=1S/C31H24BrF3N8O2/c1-36-30-39-38-26-15-21(9-12-41(26)30)42-27-20(13-18-5-3-2-4-6-18)16-37-43(27)25-17-40(11-10-22(25)29(42)45)28(44)19-7-8-24(32)23(14-19)31(33,34)35/h2-9,12,14-16H,10-11,13,17H2,1H3,(H,36,39)
InChIKeyJZJLVBXTOPGLET-UHFFFAOYSA-N
MW677.49 g/mol
LogP5.14
Rot. Bonds5

About 5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-7-[3-(methylamino)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one

5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-7-[3-(methylamino)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one (PubChem CID 163383870) has the molecular formula C31H24BrF3N8O2 and a molecular weight of 677.49 g/mol. Its IUPAC name is 5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-7-[3-(methylamino)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one.

Molecular Properties

Compound Name5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-7-[3-(methylamino)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one
PubChem CID163383870
Molecular FormulaC31H24BrF3N8O2
Molecular Weight677.49 g/mol
Exact Mass676.12
IUPAC Name5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-7-[3-(methylamino)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one
SMILESCNc1nnc2cc(-n3c(=O)c4c(n5ncc(Cc6ccccc6)c35)CN(C(=O)c3ccc(Br)c(C(F)(F)F)c3)CC4)ccn12
InChIInChI=1S/C31H24BrF3N8O2/c1-36-30-39-38-26-15-21(9-12-41(26)30)42-27-20(13-18-5-3-2-4-6-18)16-37-43(27)25-17-40(11-10-22(25)29(42)45)28(44)19-7-8-24(32)23(14-19)31(33,34)35/h2-9,12,14-16H,10-11,13,17H2,1H3,(H,36,39)
InChIKeyJZJLVBXTOPGLET-UHFFFAOYSA-N
XLogP5.14
TPSA101.83 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.49
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-7-[3-(methylamino)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-7-[3-(methylamino)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one?
The IUPAC name of 5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-7-[3-(methylamino)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one (CID 163383870) is 5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-7-[3-(methylamino)-[1,2,4]triazolo[4,3-a]pyridin-7-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 5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-7-[3-(methylamino)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one?
The canonical SMILES for 5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-7-[3-(methylamino)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one is CNc1nnc2cc(-n3c(=O)c4c(n5ncc(Cc6ccccc6)c35)CN(C(=O)c3ccc(Br)c(C(F)(F)F)c3)CC4)ccn12.
What is the InChIKey of 5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-7-[3-(methylamino)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one?
The InChIKey is JZJLVBXTOPGLET-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24BrF3N8O2/c1-36-30-39-38-26-15-21(9-12-41(26)30)42-27-20(13-18-5-3-2-4-6-18)16-37-43(27)25-17-40(11-10-22(25)29(42)45)28(44)19-7-8-24(32)23(14-19)31(33,34)35/h2-9,12,14-16H,10-11,13,17H2,1H3,(H,36,39).
What are the key properties of 5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-7-[3-(methylamino)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one?
5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-7-[3-(methylamino)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one has a molecular weight of 677.49 g/mol, XLogP of 5.14, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-7-[3-(methylamino)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one is sourced from PubChem (CID 163383870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).