2-[4-fluoro-2-(methylamino)benzenecarboximidoyl]-N-[1-[3-(trifluoromethoxy)phenyl]ethyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide

C₂₄H₂₀F₄N₆O₂ — CID 126605789

About 2-[4-fluoro-2-(methylamino)benzenecarboximidoyl]-N-[1-[3-(trifluoromethoxy)phenyl]ethyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide

2-[4-fluoro-2-(methylamino)benzenecarboximidoyl]-N-[1-[3-(trifluoromethoxy)phenyl]ethyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide (PubChem CID 126605789) has the molecular formula C₂₄H₂₀F₄N₆O₂ and a molecular weight of 500.46 g/mol. Its IUPAC name is 2-[4-fluoro-2-(methylamino)benzenecarboximidoyl]-N-[1-[3-(trifluoromethoxy)phenyl]ethyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide.

Molecular Properties

• Compound Name: 2-[4-fluoro-2-(methylamino)benzenecarboximidoyl]-N-[1-[3-(trifluoromethoxy)phenyl]ethyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
• PubChem CID: 126605789
• Molecular Formula: C₂₄H₂₀F₄N₆O₂
• Molecular Weight: 500.46 g/mol
• Exact Mass: 500.16
• IUPAC Name: 2-[4-fluoro-2-(methylamino)benzenecarboximidoyl]-N-[1-[3-(trifluoromethoxy)phenyl]ethyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
• SMILES: [H]/N=C(\c1cnc2[nH]cc(C(=O)NC(C)c3cccc(OC(F)(F)F)c3)c2n1)c1ccc(F)cc1NC
• InChI: InChI=1S/C24H20F4N6O2/c1-12(13-4-3-5-15(8-13)36-24(26,27)28)33-23(35)17-10-31-22-21(17)34-19(11-32-22)20(29)16-7-6-14(25)9-18(16)30-2/h3-12,29-30H,1-2H3,(H,31,32)(H,33,35)/b29-20-
• InChIKey: KFCWYDTXLWTWBT-BRPDVVIDSA-N
• XLogP: 4.94
• TPSA: 115.78 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.46
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-fluoro-2-(methylamino)benzenecarboximidoyl]-N-[1-[3-(trifluoromethoxy)phenyl]ethyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?

The IUPAC name of 2-[4-fluoro-2-(methylamino)benzenecarboximidoyl]-N-[1-[3-(trifluoromethoxy)phenyl]ethyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide (CID 126605789) is 2-[4-fluoro-2-(methylamino)benzenecarboximidoyl]-N-[1-[3-(trifluoromethoxy)phenyl]ethyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide.

What is the SMILES notation for 2-[4-fluoro-2-(methylamino)benzenecarboximidoyl]-N-[1-[3-(trifluoromethoxy)phenyl]ethyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?

The canonical SMILES for 2-[4-fluoro-2-(methylamino)benzenecarboximidoyl]-N-[1-[3-(trifluoromethoxy)phenyl]ethyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide is [H]/N=C(\c1cnc2[nH]cc(C(=O)NC(C)c3cccc(OC(F)(F)F)c3)c2n1)c1ccc(F)cc1NC.

What is the InChIKey of 2-[4-fluoro-2-(methylamino)benzenecarboximidoyl]-N-[1-[3-(trifluoromethoxy)phenyl]ethyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?

The InChIKey is KFCWYDTXLWTWBT-BRPDVVIDSA-N. The full InChI is InChI=1S/C24H20F4N6O2/c1-12(13-4-3-5-15(8-13)36-24(26,27)28)33-23(35)17-10-31-22-21(17)34-19(11-32-22)20(29)16-7-6-14(25)9-18(16)30-2/h3-12,29-30H,1-2H3,(H,31,32)(H,33,35)/b29-20-.

What are the key properties of 2-[4-fluoro-2-(methylamino)benzenecarboximidoyl]-N-[1-[3-(trifluoromethoxy)phenyl]ethyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?

2-[4-fluoro-2-(methylamino)benzenecarboximidoyl]-N-[1-[3-(trifluoromethoxy)phenyl]ethyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide has a molecular weight of 500.46 g/mol, XLogP of 4.94, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-fluoro-2-(methylamino)benzenecarboximidoyl]-N-[1-[3-(trifluoromethoxy)phenyl]ethyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide is sourced from PubChem (CID 126605789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 126605789 — identifiers, structure, computed properties (public domain)

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