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

C₂₃H₂₂F₃N₅O₄ — CID 71279523

About Methyl 5-(2,2-dimethylpropanoyloxymethyl)-2-[1-methyl-6-(trifluoromethyl)indazol-3-yl]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 71279523) has the molecular formula C₂₃H₂₂F₃N₅O₄ and a molecular weight of 489.45 g/mol. Its IUPAC name is methyl 5-(2,2-dimethylpropanoyloxymethyl)-2-[1-methyl-6-(trifluoromethyl)indazol-3-yl]pyrrolo[2,3-b]pyrazine-7-carboxylate.

Molecular Properties

• Compound Name: Methyl 5-(2,2-dimethylpropanoyloxymethyl)-2-[1-methyl-6-(trifluoromethyl)indazol-3-yl]pyrrolo[2,3-b]pyrazine-7-carboxylate
• PubChem CID: 71279523
• Molecular Formula: C₂₃H₂₂F₃N₅O₄
• Molecular Weight: 489.45 g/mol
• Exact Mass: 489.16
• IUPAC Name: 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
• InChI: InChI=1S/C23H22F3N5O4/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/h6-10H,11H2,1-5H3
• InChIKey: KZKDWYOLOFAURH-UHFFFAOYSA-N
• XLogP: 4.34
• TPSA: 101.13 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.45
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of Methyl 5-(2,2-dimethylpropanoyloxymethyl)-2-[1-methyl-6-(trifluoromethyl)indazol-3-yl]pyrrolo[2,3-b]pyrazine-7-carboxylate (CID 71279523) is 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 Methyl 5-(2,2-dimethylpropanoyloxymethyl)-2-[1-methyl-6-(trifluoromethyl)indazol-3-yl]pyrrolo[2,3-b]pyrazine-7-carboxylate?

The canonical SMILES for 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.

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

The InChIKey is KZKDWYOLOFAURH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N5O4/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/h6-10H,11H2,1-5H3.

What are the key properties of Methyl 5-(2,2-dimethylpropanoyloxymethyl)-2-[1-methyl-6-(trifluoromethyl)indazol-3-yl]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 489.45 g/mol, XLogP of 4.34, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 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 71279523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 71279523 — identifiers, structure, computed properties (public domain)

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