1,3-dimethyl-6-(trifluoromethyl)indazole;methyl 2-bromo-5-(2,2-dimethylpropanoyloxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylate;methyl 5-(2,2-dimethylpropanoyloxymethyl)-2-[1-methyl-6-(trifluoromethyl)indazol-3-yl]pyrrolo[2,3-b]pyrazine-7-carboxylate

C47H47BrF6N10O8 — CID 160924507

About 1,3-dimethyl-6-(trifluoromethyl)indazole;methyl 2-bromo-5-(2,2-dimethylpropanoyloxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylate;methyl 5-(2,2-dimethylpropanoyloxymethyl)-2-[1-methyl-6-(trifluoromethyl)indazol-3-yl]pyrrolo[2,3-b]pyrazine-7-carboxylate

1,3-dimethyl-6-(trifluoromethyl)indazole;methyl 2-bromo-5-(2,2-dimethylpropanoyloxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylate;methyl 5-(2,2-dimethylpropanoyloxymethyl)-2-[1-methyl-6-(trifluoromethyl)indazol-3-yl]pyrrolo[2,3-b]pyrazine-7-carboxylate (PubChem CID 160924507) has the molecular formula C47H47BrF6N10O8 and a molecular weight of 1073.85 g/mol. Its IUPAC name is 1,3-dimethyl-6-(trifluoromethyl)indazole;methyl 2-bromo-5-(2,2-dimethylpropanoyloxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylate;methyl 5-(2,2-dimethylpropanoyloxymethyl)-2-[1-methyl-6-(trifluoromethyl)indazol-3-yl]pyrrolo[2,3-b]pyrazine-7-carboxylate.

Molecular Properties

• Compound Name: 1,3-dimethyl-6-(trifluoromethyl)indazole;methyl 2-bromo-5-(2,2-dimethylpropanoyloxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylate;methyl 5-(2,2-dimethylpropanoyloxymethyl)-2-[1-methyl-6-(trifluoromethyl)indazol-3-yl]pyrrolo[2,3-b]pyrazine-7-carboxylate
• PubChem CID: 160924507
• Molecular Formula: C47H47BrF6N10O8
• Molecular Weight: 1073.85 g/mol
• Exact Mass: 1072.27
• IUPAC Name: 1,3-dimethyl-6-(trifluoromethyl)indazole;methyl 2-bromo-5-(2,2-dimethylpropanoyloxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylate;methyl 5-(2,2-dimethylpropanoyloxymethyl)-2-[1-methyl-6-(trifluoromethyl)indazol-3-yl]pyrrolo[2,3-b]pyrazine-7-carboxylate
• SMILES: COC(=O)c1cn(COC(=O)C(C)(C)C)c2ncc(-c3nn(C)c4cc(C(F)(F)F)ccc34)nc12.COC(=O)c1cn(COC(=O)C(C)(C)C)c2ncc(Br)nc12.Cc1nn(C)c2cc(C(F)(F)F)ccc12
• InChI: InChI=1S/C23H22F3N5O4.C14H16BrN3O4.C10H9F3N2/c1-22(2,3)21(33)35-11-31-10-14(20(32)34-5)18-19(31)27-9-15(28-18)17-13-7-6-12(23(24,25)26)8-16(13)30(4)29-17;1-14(2,3)13(20)22-7-18-6-8(12(19)21-4)10-11(18)16-5-9(15)17-10;1-6-8-4-3-7(10(11,12)13)5-9(8)15(2)14-6/h6-10H,11H2,1-5H3;5-6H,7H2,1-4H3;3-5H,1-2H3
• InChIKey: SSLUENHJASRMSW-UHFFFAOYSA-N
• XLogP: 9.76
• TPSA: 202.26 Ų
• H-Bond Acceptors: 18
• Rotatable Bonds: 7
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1073.85
LogP ≤ 5	9.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-6-(trifluoromethyl)indazole;methyl 2-bromo-5-(2,2-dimethylpropanoyloxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylate;methyl 5-(2,2-dimethylpropanoyloxymethyl)-2-[1-methyl-6-(trifluoromethyl)indazol-3-yl]pyrrolo[2,3-b]pyrazine-7-carboxylate?

The IUPAC name of 1,3-dimethyl-6-(trifluoromethyl)indazole;methyl 2-bromo-5-(2,2-dimethylpropanoyloxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylate;methyl 5-(2,2-dimethylpropanoyloxymethyl)-2-[1-methyl-6-(trifluoromethyl)indazol-3-yl]pyrrolo[2,3-b]pyrazine-7-carboxylate (CID 160924507) is 1,3-dimethyl-6-(trifluoromethyl)indazole;methyl 2-bromo-5-(2,2-dimethylpropanoyloxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylate;methyl 5-(2,2-dimethylpropanoyloxymethyl)-2-[1-methyl-6-(trifluoromethyl)indazol-3-yl]pyrrolo[2,3-b]pyrazine-7-carboxylate.

What is the SMILES notation for 1,3-dimethyl-6-(trifluoromethyl)indazole;methyl 2-bromo-5-(2,2-dimethylpropanoyloxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylate;methyl 5-(2,2-dimethylpropanoyloxymethyl)-2-[1-methyl-6-(trifluoromethyl)indazol-3-yl]pyrrolo[2,3-b]pyrazine-7-carboxylate?

The canonical SMILES for 1,3-dimethyl-6-(trifluoromethyl)indazole;methyl 2-bromo-5-(2,2-dimethylpropanoyloxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylate;methyl 5-(2,2-dimethylpropanoyloxymethyl)-2-[1-methyl-6-(trifluoromethyl)indazol-3-yl]pyrrolo[2,3-b]pyrazine-7-carboxylate is COC(=O)c1cn(COC(=O)C(C)(C)C)c2ncc(-c3nn(C)c4cc(C(F)(F)F)ccc34)nc12.COC(=O)c1cn(COC(=O)C(C)(C)C)c2ncc(Br)nc12.Cc1nn(C)c2cc(C(F)(F)F)ccc12.

What is the InChIKey of 1,3-dimethyl-6-(trifluoromethyl)indazole;methyl 2-bromo-5-(2,2-dimethylpropanoyloxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylate;methyl 5-(2,2-dimethylpropanoyloxymethyl)-2-[1-methyl-6-(trifluoromethyl)indazol-3-yl]pyrrolo[2,3-b]pyrazine-7-carboxylate?

The InChIKey is SSLUENHJASRMSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N5O4.C14H16BrN3O4.C10H9F3N2/c1-22(2,3)21(33)35-11-31-10-14(20(32)34-5)18-19(31)27-9-15(28-18)17-13-7-6-12(23(24,25)26)8-16(13)30(4)29-17;1-14(2,3)13(20)22-7-18-6-8(12(19)21-4)10-11(18)16-5-9(15)17-10;1-6-8-4-3-7(10(11,12)13)5-9(8)15(2)14-6/h6-10H,11H2,1-5H3;5-6H,7H2,1-4H3;3-5H,1-2H3.

What are the key properties of 1,3-dimethyl-6-(trifluoromethyl)indazole;methyl 2-bromo-5-(2,2-dimethylpropanoyloxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylate;methyl 5-(2,2-dimethylpropanoyloxymethyl)-2-[1-methyl-6-(trifluoromethyl)indazol-3-yl]pyrrolo[2,3-b]pyrazine-7-carboxylate?

1,3-dimethyl-6-(trifluoromethyl)indazole;methyl 2-bromo-5-(2,2-dimethylpropanoyloxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylate;methyl 5-(2,2-dimethylpropanoyloxymethyl)-2-[1-methyl-6-(trifluoromethyl)indazol-3-yl]pyrrolo[2,3-b]pyrazine-7-carboxylate has a molecular weight of 1073.85 g/mol, XLogP of 9.76, 7 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-dimethyl-6-(trifluoromethyl)indazole;methyl 2-bromo-5-(2,2-dimethylpropanoyloxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylate;methyl 5-(2,2-dimethylpropanoyloxymethyl)-2-[1-methyl-6-(trifluoromethyl)indazol-3-yl]pyrrolo[2,3-b]pyrazine-7-carboxylate is sourced from PubChem (CID 160924507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).