2-[6-[3-amino-5-[(E)-3-phenylprop-1-enyl]phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide;fluoroform;formic acid;2,2,2-trifluoroacetic acid

C36H39F6N7O6 — CID 158749085

About 2-[6-[3-amino-5-[(E)-3-phenylprop-1-enyl]phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide;fluoroform;formic acid;2,2,2-trifluoroacetic acid

2-[6-[3-amino-5-[(E)-3-phenylprop-1-enyl]phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide;fluoroform;formic acid;2,2,2-trifluoroacetic acid (PubChem CID 158749085) has the molecular formula C36H39F6N7O6 and a molecular weight of 779.74 g/mol. Its IUPAC name is 2-[6-[3-amino-5-[(E)-3-phenylprop-1-enyl]phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide;fluoroform;formic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 2-[6-[3-amino-5-[(E)-3-phenylprop-1-enyl]phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide;fluoroform;formic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 158749085
• Molecular Formula: C36H39F6N7O6
• Molecular Weight: 779.74 g/mol
• Exact Mass: 779.29
• IUPAC Name: 2-[6-[3-amino-5-[(E)-3-phenylprop-1-enyl]phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide;fluoroform;formic acid;2,2,2-trifluoroacetic acid
• SMILES: FC(F)F.O=C(O)C(F)(F)F.O=CO.[H]/N=C(\N)c1ccc(CNC(=O)Cn2c(-c3cc(N)cc(/C=C/Cc4ccccc4)c3)cnc(NC(C)C)c2=O)cc1
• InChI: InChI=1S/C32H35N7O2.C2HF3O2.CHF3.CH2O2/c1-21(2)38-31-32(41)39(20-29(40)36-18-23-11-13-25(14-12-23)30(34)35)28(19-37-31)26-15-24(16-27(33)17-26)10-6-9-22-7-4-3-5-8-22;3-2(4,5)1(6)7;2-1(3)4;2-1-3/h3-8,10-17,19,21H,9,18,20,33H2,1-2H3,(H3,34,35)(H,36,40)(H,37,38);(H,6,7);1H;1H,(H,2,3)/b10-6+
• InChIKey: UYMVFPDZHRQKBS-DQMDRPASSA-N
• XLogP: 5.68
• TPSA: 226.51 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	779.74
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[6-[3-amino-5-[(E)-3-phenylprop-1-enyl]phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide;fluoroform;formic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of 2-[6-[3-amino-5-[(E)-3-phenylprop-1-enyl]phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide;fluoroform;formic acid;2,2,2-trifluoroacetic acid (CID 158749085) is 2-[6-[3-amino-5-[(E)-3-phenylprop-1-enyl]phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide;fluoroform;formic acid;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 2-[6-[3-amino-5-[(E)-3-phenylprop-1-enyl]phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide;fluoroform;formic acid;2,2,2-trifluoroacetic acid?

The canonical SMILES for 2-[6-[3-amino-5-[(E)-3-phenylprop-1-enyl]phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide;fluoroform;formic acid;2,2,2-trifluoroacetic acid is FC(F)F.O=C(O)C(F)(F)F.O=CO.[H]/N=C(\N)c1ccc(CNC(=O)Cn2c(-c3cc(N)cc(/C=C/Cc4ccccc4)c3)cnc(NC(C)C)c2=O)cc1.

What is the InChIKey of 2-[6-[3-amino-5-[(E)-3-phenylprop-1-enyl]phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide;fluoroform;formic acid;2,2,2-trifluoroacetic acid?

The InChIKey is UYMVFPDZHRQKBS-DQMDRPASSA-N. The full InChI is InChI=1S/C32H35N7O2.C2HF3O2.CHF3.CH2O2/c1-21(2)38-31-32(41)39(20-29(40)36-18-23-11-13-25(14-12-23)30(34)35)28(19-37-31)26-15-24(16-27(33)17-26)10-6-9-22-7-4-3-5-8-22;3-2(4,5)1(6)7;2-1(3)4;2-1-3/h3-8,10-17,19,21H,9,18,20,33H2,1-2H3,(H3,34,35)(H,36,40)(H,37,38);(H,6,7);1H;1H,(H,2,3)/b10-6+;;;.

What are the key properties of 2-[6-[3-amino-5-[(E)-3-phenylprop-1-enyl]phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide;fluoroform;formic acid;2,2,2-trifluoroacetic acid?

2-[6-[3-amino-5-[(E)-3-phenylprop-1-enyl]phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide;fluoroform;formic acid;2,2,2-trifluoroacetic acid has a molecular weight of 779.74 g/mol, XLogP of 5.68, 11 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[3-amino-5-[(E)-3-phenylprop-1-enyl]phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide;fluoroform;formic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 158749085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).