methyl 2-[5-(difluoromethoxy)-2-(methylamino)benzenecarboximidoyl]-5-(2,2-dimethylpropanoyloxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylate

C23H25F2N5O5 — CID 89424984

About methyl 2-[5-(difluoromethoxy)-2-(methylamino)benzenecarboximidoyl]-5-(2,2-dimethylpropanoyloxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylate

methyl 2-[5-(difluoromethoxy)-2-(methylamino)benzenecarboximidoyl]-5-(2,2-dimethylpropanoyloxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylate (PubChem CID 89424984) has the molecular formula C23H25F2N5O5 and a molecular weight of 489.48 g/mol. Its IUPAC name is methyl 2-[5-(difluoromethoxy)-2-(methylamino)benzenecarboximidoyl]-5-(2,2-dimethylpropanoyloxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[5-(difluoromethoxy)-2-(methylamino)benzenecarboximidoyl]-5-(2,2-dimethylpropanoyloxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylate
• PubChem CID: 89424984
• Molecular Formula: C23H25F2N5O5
• Molecular Weight: 489.48 g/mol
• Exact Mass: 489.18
• IUPAC Name: methyl 2-[5-(difluoromethoxy)-2-(methylamino)benzenecarboximidoyl]-5-(2,2-dimethylpropanoyloxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylate
• SMILES: [H]/N=C(\c1cnc2c(n1)c(C(=O)OC)cn2COC(=O)C(C)(C)C)c1cc(OC(F)F)ccc1NC
• InChI: InChI=1S/C23H25F2N5O5/c1-23(2,3)21(32)34-11-30-10-14(20(31)33-5)18-19(30)28-9-16(29-18)17(26)13-8-12(35-22(24)25)6-7-15(13)27-4/h6-10,22,26-27H,11H2,1-5H3/b26-17-
• InChIKey: ALVNMORZFODTSK-ONUIUJJFSA-N
• XLogP: 3.82
• TPSA: 128.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.48
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-(difluoromethoxy)-2-(methylamino)benzenecarboximidoyl]-5-(2,2-dimethylpropanoyloxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylate?

The IUPAC name of methyl 2-[5-(difluoromethoxy)-2-(methylamino)benzenecarboximidoyl]-5-(2,2-dimethylpropanoyloxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylate (CID 89424984) is methyl 2-[5-(difluoromethoxy)-2-(methylamino)benzenecarboximidoyl]-5-(2,2-dimethylpropanoyloxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylate.

What is the SMILES notation for methyl 2-[5-(difluoromethoxy)-2-(methylamino)benzenecarboximidoyl]-5-(2,2-dimethylpropanoyloxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylate?

The canonical SMILES for methyl 2-[5-(difluoromethoxy)-2-(methylamino)benzenecarboximidoyl]-5-(2,2-dimethylpropanoyloxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylate is [H]/N=C(\c1cnc2c(n1)c(C(=O)OC)cn2COC(=O)C(C)(C)C)c1cc(OC(F)F)ccc1NC.

What is the InChIKey of methyl 2-[5-(difluoromethoxy)-2-(methylamino)benzenecarboximidoyl]-5-(2,2-dimethylpropanoyloxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylate?

The InChIKey is ALVNMORZFODTSK-ONUIUJJFSA-N. The full InChI is InChI=1S/C23H25F2N5O5/c1-23(2,3)21(32)34-11-30-10-14(20(31)33-5)18-19(30)28-9-16(29-18)17(26)13-8-12(35-22(24)25)6-7-15(13)27-4/h6-10,22,26-27H,11H2,1-5H3/b26-17-.

What are the key properties of methyl 2-[5-(difluoromethoxy)-2-(methylamino)benzenecarboximidoyl]-5-(2,2-dimethylpropanoyloxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylate?

methyl 2-[5-(difluoromethoxy)-2-(methylamino)benzenecarboximidoyl]-5-(2,2-dimethylpropanoyloxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylate has a molecular weight of 489.48 g/mol, XLogP of 3.82, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[5-(difluoromethoxy)-2-(methylamino)benzenecarboximidoyl]-5-(2,2-dimethylpropanoyloxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylate is sourced from PubChem (CID 89424984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).