N-[2-(diaminomethylideneamino)oxyethyl]-2-[6-methyl-2-oxo-3-[2-[3-(trifluoromethyl)phenyl]ethylamino]pyrazin-1-yl]acetamide;2,2,2-trifluoroacetic acid

C21H25F6N7O5 — CID 18671888

About N-[2-(diaminomethylideneamino)oxyethyl]-2-[6-methyl-2-oxo-3-[2-[3-(trifluoromethyl)phenyl]ethylamino]pyrazin-1-yl]acetamide;2,2,2-trifluoroacetic acid

N-[2-(diaminomethylideneamino)oxyethyl]-2-[6-methyl-2-oxo-3-[2-[3-(trifluoromethyl)phenyl]ethylamino]pyrazin-1-yl]acetamide;2,2,2-trifluoroacetic acid (PubChem CID 18671888) has the molecular formula C21H25F6N7O5 and a molecular weight of 569.46 g/mol. Its IUPAC name is N-[2-(diaminomethylideneamino)oxyethyl]-2-[6-methyl-2-oxo-3-[2-[3-(trifluoromethyl)phenyl]ethylamino]pyrazin-1-yl]acetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-[2-(diaminomethylideneamino)oxyethyl]-2-[6-methyl-2-oxo-3-[2-[3-(trifluoromethyl)phenyl]ethylamino]pyrazin-1-yl]acetamide;2,2,2-trifluoroacetic acid
• PubChem CID: 18671888
• Molecular Formula: C21H25F6N7O5
• Molecular Weight: 569.46 g/mol
• Exact Mass: 569.18
• IUPAC Name: N-[2-(diaminomethylideneamino)oxyethyl]-2-[6-methyl-2-oxo-3-[2-[3-(trifluoromethyl)phenyl]ethylamino]pyrazin-1-yl]acetamide;2,2,2-trifluoroacetic acid
• SMILES: Cc1cnc(NCCc2cccc(C(F)(F)F)c2)c(=O)n1CC(=O)NCCON=C(N)N.O=C(O)C(F)(F)F
• InChI: InChI=1S/C19H24F3N7O3.C2HF3O2/c1-12-10-27-16(26-6-5-13-3-2-4-14(9-13)19(20,21)22)17(31)29(12)11-15(30)25-7-8-32-28-18(23)24;3-2(4,5)1(6)7/h2-4,9-10H,5-8,11H2,1H3,(H,25,30)(H,26,27)(H4,23,24,28);(H,6,7)
• InChIKey: GLMPGBSNUHVGTC-UHFFFAOYSA-N
• XLogP: 1.18
• TPSA: 186.95 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.46
LogP ≤ 5	1.18
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-(diaminomethylideneamino)oxyethyl]-2-[6-methyl-2-oxo-3-[2-[3-(trifluoromethyl)phenyl]ethylamino]pyrazin-1-yl]acetamide;2,2,2-trifluoroacetic acid?

The IUPAC name of N-[2-(diaminomethylideneamino)oxyethyl]-2-[6-methyl-2-oxo-3-[2-[3-(trifluoromethyl)phenyl]ethylamino]pyrazin-1-yl]acetamide;2,2,2-trifluoroacetic acid (CID 18671888) is N-[2-(diaminomethylideneamino)oxyethyl]-2-[6-methyl-2-oxo-3-[2-[3-(trifluoromethyl)phenyl]ethylamino]pyrazin-1-yl]acetamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for N-[2-(diaminomethylideneamino)oxyethyl]-2-[6-methyl-2-oxo-3-[2-[3-(trifluoromethyl)phenyl]ethylamino]pyrazin-1-yl]acetamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for N-[2-(diaminomethylideneamino)oxyethyl]-2-[6-methyl-2-oxo-3-[2-[3-(trifluoromethyl)phenyl]ethylamino]pyrazin-1-yl]acetamide;2,2,2-trifluoroacetic acid is Cc1cnc(NCCc2cccc(C(F)(F)F)c2)c(=O)n1CC(=O)NCCON=C(N)N.O=C(O)C(F)(F)F.

What is the InChIKey of N-[2-(diaminomethylideneamino)oxyethyl]-2-[6-methyl-2-oxo-3-[2-[3-(trifluoromethyl)phenyl]ethylamino]pyrazin-1-yl]acetamide;2,2,2-trifluoroacetic acid?

The InChIKey is GLMPGBSNUHVGTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24F3N7O3.C2HF3O2/c1-12-10-27-16(26-6-5-13-3-2-4-14(9-13)19(20,21)22)17(31)29(12)11-15(30)25-7-8-32-28-18(23)24;3-2(4,5)1(6)7/h2-4,9-10H,5-8,11H2,1H3,(H,25,30)(H,26,27)(H4,23,24,28);(H,6,7).

What are the key properties of N-[2-(diaminomethylideneamino)oxyethyl]-2-[6-methyl-2-oxo-3-[2-[3-(trifluoromethyl)phenyl]ethylamino]pyrazin-1-yl]acetamide;2,2,2-trifluoroacetic acid?

N-[2-(diaminomethylideneamino)oxyethyl]-2-[6-methyl-2-oxo-3-[2-[3-(trifluoromethyl)phenyl]ethylamino]pyrazin-1-yl]acetamide;2,2,2-trifluoroacetic acid has a molecular weight of 569.46 g/mol, XLogP of 1.18, 10 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(diaminomethylideneamino)oxyethyl]-2-[6-methyl-2-oxo-3-[2-[3-(trifluoromethyl)phenyl]ethylamino]pyrazin-1-yl]acetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 18671888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).