[2-bromo-7-(tert-butylcarbamoyl)pyrrolo[2,3-b]pyrazin-5-yl]methyl 2,2-dimethylpropanoate;[7-(tert-butylcarbamoyl)-2-(6-cyano-1-methylindazol-3-yl)pyrrolo[2,3-b]pyrazin-5-yl]methyl 2,2-dimethylpropanoate

C43H52BrN11O6 — CID 157342420

About [2-bromo-7-(tert-butylcarbamoyl)pyrrolo[2,3-b]pyrazin-5-yl]methyl 2,2-dimethylpropanoate;[7-(tert-butylcarbamoyl)-2-(6-cyano-1-methylindazol-3-yl)pyrrolo[2,3-b]pyrazin-5-yl]methyl 2,2-dimethylpropanoate

[2-bromo-7-(tert-butylcarbamoyl)pyrrolo[2,3-b]pyrazin-5-yl]methyl 2,2-dimethylpropanoate;[7-(tert-butylcarbamoyl)-2-(6-cyano-1-methylindazol-3-yl)pyrrolo[2,3-b]pyrazin-5-yl]methyl 2,2-dimethylpropanoate (PubChem CID 157342420) has the molecular formula C43H52BrN11O6 and a molecular weight of 898.86 g/mol. Its IUPAC name is [2-bromo-7-(tert-butylcarbamoyl)pyrrolo[2,3-b]pyrazin-5-yl]methyl 2,2-dimethylpropanoate;[7-(tert-butylcarbamoyl)-2-(6-cyano-1-methylindazol-3-yl)pyrrolo[2,3-b]pyrazin-5-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [2-bromo-7-(tert-butylcarbamoyl)pyrrolo[2,3-b]pyrazin-5-yl]methyl 2,2-dimethylpropanoate;[7-(tert-butylcarbamoyl)-2-(6-cyano-1-methylindazol-3-yl)pyrrolo[2,3-b]pyrazin-5-yl]methyl 2,2-dimethylpropanoate
• PubChem CID: 157342420
• Molecular Formula: C43H52BrN11O6
• Molecular Weight: 898.86 g/mol
• Exact Mass: 897.33
• IUPAC Name: [2-bromo-7-(tert-butylcarbamoyl)pyrrolo[2,3-b]pyrazin-5-yl]methyl 2,2-dimethylpropanoate;[7-(tert-butylcarbamoyl)-2-(6-cyano-1-methylindazol-3-yl)pyrrolo[2,3-b]pyrazin-5-yl]methyl 2,2-dimethylpropanoate
• SMILES: CC(C)(C)NC(=O)c1cn(COC(=O)C(C)(C)C)c2ncc(Br)nc12.Cn1nc(-c2cnc3c(n2)c(C(=O)NC(C)(C)C)cn3COC(=O)C(C)(C)C)c2ccc(C#N)cc21
• InChI: InChI=1S/C26H29N7O3.C17H23BrN4O3/c1-25(2,3)24(35)36-14-33-13-17(23(34)30-26(4,5)6)21-22(33)28-12-18(29-21)20-16-9-8-15(11-27)10-19(16)32(7)31-20;1-16(2,3)15(24)25-9-22-8-10(14(23)21-17(4,5)6)12-13(22)19-7-11(18)20-12/h8-10,12-13H,14H2,1-7H3,(H,30,34);7-8H,9H2,1-6H3,(H,21,23)
• InChIKey: BGOAQJFEEGOBQF-UHFFFAOYSA-N
• XLogP: 7.20
• TPSA: 213.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 7
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	898.86
LogP ≤ 5	7.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of [2-bromo-7-(tert-butylcarbamoyl)pyrrolo[2,3-b]pyrazin-5-yl]methyl 2,2-dimethylpropanoate;[7-(tert-butylcarbamoyl)-2-(6-cyano-1-methylindazol-3-yl)pyrrolo[2,3-b]pyrazin-5-yl]methyl 2,2-dimethylpropanoate?

The IUPAC name of [2-bromo-7-(tert-butylcarbamoyl)pyrrolo[2,3-b]pyrazin-5-yl]methyl 2,2-dimethylpropanoate;[7-(tert-butylcarbamoyl)-2-(6-cyano-1-methylindazol-3-yl)pyrrolo[2,3-b]pyrazin-5-yl]methyl 2,2-dimethylpropanoate (CID 157342420) is [2-bromo-7-(tert-butylcarbamoyl)pyrrolo[2,3-b]pyrazin-5-yl]methyl 2,2-dimethylpropanoate;[7-(tert-butylcarbamoyl)-2-(6-cyano-1-methylindazol-3-yl)pyrrolo[2,3-b]pyrazin-5-yl]methyl 2,2-dimethylpropanoate.

What is the SMILES notation for [2-bromo-7-(tert-butylcarbamoyl)pyrrolo[2,3-b]pyrazin-5-yl]methyl 2,2-dimethylpropanoate;[7-(tert-butylcarbamoyl)-2-(6-cyano-1-methylindazol-3-yl)pyrrolo[2,3-b]pyrazin-5-yl]methyl 2,2-dimethylpropanoate?

The canonical SMILES for [2-bromo-7-(tert-butylcarbamoyl)pyrrolo[2,3-b]pyrazin-5-yl]methyl 2,2-dimethylpropanoate;[7-(tert-butylcarbamoyl)-2-(6-cyano-1-methylindazol-3-yl)pyrrolo[2,3-b]pyrazin-5-yl]methyl 2,2-dimethylpropanoate is CC(C)(C)NC(=O)c1cn(COC(=O)C(C)(C)C)c2ncc(Br)nc12.Cn1nc(-c2cnc3c(n2)c(C(=O)NC(C)(C)C)cn3COC(=O)C(C)(C)C)c2ccc(C#N)cc21.

What is the InChIKey of [2-bromo-7-(tert-butylcarbamoyl)pyrrolo[2,3-b]pyrazin-5-yl]methyl 2,2-dimethylpropanoate;[7-(tert-butylcarbamoyl)-2-(6-cyano-1-methylindazol-3-yl)pyrrolo[2,3-b]pyrazin-5-yl]methyl 2,2-dimethylpropanoate?

The InChIKey is BGOAQJFEEGOBQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N7O3.C17H23BrN4O3/c1-25(2,3)24(35)36-14-33-13-17(23(34)30-26(4,5)6)21-22(33)28-12-18(29-21)20-16-9-8-15(11-27)10-19(16)32(7)31-20;1-16(2,3)15(24)25-9-22-8-10(14(23)21-17(4,5)6)12-13(22)19-7-11(18)20-12/h8-10,12-13H,14H2,1-7H3,(H,30,34);7-8H,9H2,1-6H3,(H,21,23).

What are the key properties of [2-bromo-7-(tert-butylcarbamoyl)pyrrolo[2,3-b]pyrazin-5-yl]methyl 2,2-dimethylpropanoate;[7-(tert-butylcarbamoyl)-2-(6-cyano-1-methylindazol-3-yl)pyrrolo[2,3-b]pyrazin-5-yl]methyl 2,2-dimethylpropanoate?

[2-bromo-7-(tert-butylcarbamoyl)pyrrolo[2,3-b]pyrazin-5-yl]methyl 2,2-dimethylpropanoate;[7-(tert-butylcarbamoyl)-2-(6-cyano-1-methylindazol-3-yl)pyrrolo[2,3-b]pyrazin-5-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 898.86 g/mol, XLogP of 7.20, 7 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [2-bromo-7-(tert-butylcarbamoyl)pyrrolo[2,3-b]pyrazin-5-yl]methyl 2,2-dimethylpropanoate;[7-(tert-butylcarbamoyl)-2-(6-cyano-1-methylindazol-3-yl)pyrrolo[2,3-b]pyrazin-5-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 157342420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).