N-[[4-(aminomethyl)-2-fluoro-5-(methylideneamino)oxyphenyl]methyl]-2-[6-[3-amino-5-(trifluoromethyl)phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]acetamide;ethane;propan-2-one;2,2,2-trifluoroacetic acid

C32H40F7N7O6 — CID 142232177

About N-[[4-(aminomethyl)-2-fluoro-5-(methylideneamino)oxyphenyl]methyl]-2-[6-[3-amino-5-(trifluoromethyl)phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]acetamide;ethane;propan-2-one;2,2,2-trifluoroacetic acid

N-[[4-(aminomethyl)-2-fluoro-5-(methylideneamino)oxyphenyl]methyl]-2-[6-[3-amino-5-(trifluoromethyl)phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]acetamide;ethane;propan-2-one;2,2,2-trifluoroacetic acid (PubChem CID 142232177) has the molecular formula C32H40F7N7O6 and a molecular weight of 751.70 g/mol. Its IUPAC name is N-[[4-(aminomethyl)-2-fluoro-5-(methylideneamino)oxyphenyl]methyl]-2-[6-[3-amino-5-(trifluoromethyl)phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]acetamide;ethane;propan-2-one;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-[[4-(aminomethyl)-2-fluoro-5-(methylideneamino)oxyphenyl]methyl]-2-[6-[3-amino-5-(trifluoromethyl)phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]acetamide;ethane;propan-2-one;2,2,2-trifluoroacetic acid
• PubChem CID: 142232177
• Molecular Formula: C32H40F7N7O6
• Molecular Weight: 751.70 g/mol
• Exact Mass: 751.29
• IUPAC Name: N-[[4-(aminomethyl)-2-fluoro-5-(methylideneamino)oxyphenyl]methyl]-2-[6-[3-amino-5-(trifluoromethyl)phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]acetamide;ethane;propan-2-one;2,2,2-trifluoroacetic acid
• SMILES: C=NOc1cc(CNC(=O)Cn2c(-c3cc(N)cc(C(F)(F)F)c3)cnc(NC(C)C)c2=O)c(F)cc1CN.CC.CC(C)=O.O=C(O)C(F)(F)F
• InChI: InChI=1S/C25H27F4N7O3.C3H6O.C2HF3O2.C2H6/c1-13(2)35-23-24(38)36(20(11-34-23)14-4-17(25(27,28)29)8-18(31)5-14)12-22(37)33-10-16-7-21(39-32-3)15(9-30)6-19(16)26;1-3(2)4;3-2(4,5)1(6)7;1-2/h4-8,11,13H,3,9-10,12,30-31H2,1-2H3,(H,33,37)(H,34,35);1-2H3;(H,6,7);1-2H3
• InChIKey: QKAYWSMNHOAZAF-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 204.02 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	751.70
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[4-(aminomethyl)-2-fluoro-5-(methylideneamino)oxyphenyl]methyl]-2-[6-[3-amino-5-(trifluoromethyl)phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]acetamide;ethane;propan-2-one;2,2,2-trifluoroacetic acid?

The IUPAC name of N-[[4-(aminomethyl)-2-fluoro-5-(methylideneamino)oxyphenyl]methyl]-2-[6-[3-amino-5-(trifluoromethyl)phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]acetamide;ethane;propan-2-one;2,2,2-trifluoroacetic acid (CID 142232177) is N-[[4-(aminomethyl)-2-fluoro-5-(methylideneamino)oxyphenyl]methyl]-2-[6-[3-amino-5-(trifluoromethyl)phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]acetamide;ethane;propan-2-one;2,2,2-trifluoroacetic acid.

What is the SMILES notation for N-[[4-(aminomethyl)-2-fluoro-5-(methylideneamino)oxyphenyl]methyl]-2-[6-[3-amino-5-(trifluoromethyl)phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]acetamide;ethane;propan-2-one;2,2,2-trifluoroacetic acid?

The canonical SMILES for N-[[4-(aminomethyl)-2-fluoro-5-(methylideneamino)oxyphenyl]methyl]-2-[6-[3-amino-5-(trifluoromethyl)phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]acetamide;ethane;propan-2-one;2,2,2-trifluoroacetic acid is C=NOc1cc(CNC(=O)Cn2c(-c3cc(N)cc(C(F)(F)F)c3)cnc(NC(C)C)c2=O)c(F)cc1CN.CC.CC(C)=O.O=C(O)C(F)(F)F.

What is the InChIKey of N-[[4-(aminomethyl)-2-fluoro-5-(methylideneamino)oxyphenyl]methyl]-2-[6-[3-amino-5-(trifluoromethyl)phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]acetamide;ethane;propan-2-one;2,2,2-trifluoroacetic acid?

The InChIKey is QKAYWSMNHOAZAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F4N7O3.C3H6O.C2HF3O2.C2H6/c1-13(2)35-23-24(38)36(20(11-34-23)14-4-17(25(27,28)29)8-18(31)5-14)12-22(37)33-10-16-7-21(39-32-3)15(9-30)6-19(16)26;1-3(2)4;3-2(4,5)1(6)7;1-2/h4-8,11,13H,3,9-10,12,30-31H2,1-2H3,(H,33,37)(H,34,35);1-2H3;(H,6,7);1-2H3.

What are the key properties of N-[[4-(aminomethyl)-2-fluoro-5-(methylideneamino)oxyphenyl]methyl]-2-[6-[3-amino-5-(trifluoromethyl)phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]acetamide;ethane;propan-2-one;2,2,2-trifluoroacetic acid?

N-[[4-(aminomethyl)-2-fluoro-5-(methylideneamino)oxyphenyl]methyl]-2-[6-[3-amino-5-(trifluoromethyl)phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]acetamide;ethane;propan-2-one;2,2,2-trifluoroacetic acid has a molecular weight of 751.70 g/mol, XLogP of 5.49, 10 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-(aminomethyl)-2-fluoro-5-(methylideneamino)oxyphenyl]methyl]-2-[6-[3-amino-5-(trifluoromethyl)phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]acetamide;ethane;propan-2-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 142232177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).