tert-butyl 3-[[2-(1,6-dimethylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carbonyl]amino]-3-methylpyrrolidine-1-carboxylate;2-(1,6-dimethylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid

C42H44N12O5 — CID 157496611

About tert-butyl 3-[[2-(1,6-dimethylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carbonyl]amino]-3-methylpyrrolidine-1-carboxylate;2-(1,6-dimethylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid

tert-butyl 3-[[2-(1,6-dimethylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carbonyl]amino]-3-methylpyrrolidine-1-carboxylate;2-(1,6-dimethylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid (PubChem CID 157496611) has the molecular formula C42H44N12O5 and a molecular weight of 796.89 g/mol. Its IUPAC name is tert-butyl 3-[[2-(1,6-dimethylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carbonyl]amino]-3-methylpyrrolidine-1-carboxylate;2-(1,6-dimethylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid.

Molecular Properties

• Compound Name: tert-butyl 3-[[2-(1,6-dimethylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carbonyl]amino]-3-methylpyrrolidine-1-carboxylate;2-(1,6-dimethylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid
• PubChem CID: 157496611
• Molecular Formula: C42H44N12O5
• Molecular Weight: 796.89 g/mol
• Exact Mass: 796.36
• IUPAC Name: tert-butyl 3-[[2-(1,6-dimethylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carbonyl]amino]-3-methylpyrrolidine-1-carboxylate;2-(1,6-dimethylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid
• SMILES: Cc1ccc2c(-c3cnc4[nH]cc(C(=O)NC5(C)CCN(C(=O)OC(C)(C)C)C5)c4n3)nn(C)c2c1.Cc1ccc2c(-c3cnc4[nH]cc(C(=O)O)c4n3)nn(C)c2c1
• InChI: InChI=1S/C26H31N7O3.C16H13N5O2/c1-15-7-8-16-19(11-15)32(6)31-20(16)18-13-28-22-21(29-18)17(12-27-22)23(34)30-26(5)9-10-33(14-26)24(35)36-25(2,3)4;1-8-3-4-9-12(5-8)21(2)20-13(9)11-7-18-15-14(19-11)10(6-17-15)16(22)23/h7-8,11-13H,9-10,14H2,1-6H3,(H,27,28)(H,30,34);3-7H,1-2H3,(H,17,18)(H,22,23)
• InChIKey: BXXIJVRLNTWPQW-UHFFFAOYSA-N
• XLogP: 6.47
• TPSA: 214.72 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	796.89
LogP ≤ 5	6.47
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[2-(1,6-dimethylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carbonyl]amino]-3-methylpyrrolidine-1-carboxylate;2-(1,6-dimethylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid?

The IUPAC name of tert-butyl 3-[[2-(1,6-dimethylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carbonyl]amino]-3-methylpyrrolidine-1-carboxylate;2-(1,6-dimethylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid (CID 157496611) is tert-butyl 3-[[2-(1,6-dimethylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carbonyl]amino]-3-methylpyrrolidine-1-carboxylate;2-(1,6-dimethylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid.

What is the SMILES notation for tert-butyl 3-[[2-(1,6-dimethylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carbonyl]amino]-3-methylpyrrolidine-1-carboxylate;2-(1,6-dimethylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid?

The canonical SMILES for tert-butyl 3-[[2-(1,6-dimethylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carbonyl]amino]-3-methylpyrrolidine-1-carboxylate;2-(1,6-dimethylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid is Cc1ccc2c(-c3cnc4[nH]cc(C(=O)NC5(C)CCN(C(=O)OC(C)(C)C)C5)c4n3)nn(C)c2c1.Cc1ccc2c(-c3cnc4[nH]cc(C(=O)O)c4n3)nn(C)c2c1.

What is the InChIKey of tert-butyl 3-[[2-(1,6-dimethylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carbonyl]amino]-3-methylpyrrolidine-1-carboxylate;2-(1,6-dimethylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid?

The InChIKey is BXXIJVRLNTWPQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N7O3.C16H13N5O2/c1-15-7-8-16-19(11-15)32(6)31-20(16)18-13-28-22-21(29-18)17(12-27-22)23(34)30-26(5)9-10-33(14-26)24(35)36-25(2,3)4;1-8-3-4-9-12(5-8)21(2)20-13(9)11-7-18-15-14(19-11)10(6-17-15)16(22)23/h7-8,11-13H,9-10,14H2,1-6H3,(H,27,28)(H,30,34);3-7H,1-2H3,(H,17,18)(H,22,23).

What are the key properties of tert-butyl 3-[[2-(1,6-dimethylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carbonyl]amino]-3-methylpyrrolidine-1-carboxylate;2-(1,6-dimethylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid?

tert-butyl 3-[[2-(1,6-dimethylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carbonyl]amino]-3-methylpyrrolidine-1-carboxylate;2-(1,6-dimethylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid has a molecular weight of 796.89 g/mol, XLogP of 6.47, 5 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[[2-(1,6-dimethylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carbonyl]amino]-3-methylpyrrolidine-1-carboxylate;2-(1,6-dimethylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid is sourced from PubChem (CID 157496611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).