3-amino-5-[1-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-6-oxo-5-(propan-2-ylamino)pyrazin-2-yl]-N-[2-(4-fluorophenyl)ethyl]benzamide;fluoroform;formic acid;2,2,2-trifluoroacetic acid

C36H39F7N8O7 — CID 158627155

About 3-amino-5-[1-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-6-oxo-5-(propan-2-ylamino)pyrazin-2-yl]-N-[2-(4-fluorophenyl)ethyl]benzamide;fluoroform;formic acid;2,2,2-trifluoroacetic acid

3-amino-5-[1-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-6-oxo-5-(propan-2-ylamino)pyrazin-2-yl]-N-[2-(4-fluorophenyl)ethyl]benzamide;fluoroform;formic acid;2,2,2-trifluoroacetic acid (PubChem CID 158627155) has the molecular formula C36H39F7N8O7 and a molecular weight of 828.74 g/mol. Its IUPAC name is 3-amino-5-[1-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-6-oxo-5-(propan-2-ylamino)pyrazin-2-yl]-N-[2-(4-fluorophenyl)ethyl]benzamide;fluoroform;formic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 3-amino-5-[1-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-6-oxo-5-(propan-2-ylamino)pyrazin-2-yl]-N-[2-(4-fluorophenyl)ethyl]benzamide;fluoroform;formic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 158627155
• Molecular Formula: C36H39F7N8O7
• Molecular Weight: 828.74 g/mol
• Exact Mass: 828.28
• IUPAC Name: 3-amino-5-[1-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-6-oxo-5-(propan-2-ylamino)pyrazin-2-yl]-N-[2-(4-fluorophenyl)ethyl]benzamide;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(=O)NCCc4ccc(F)cc4)c3)cnc(NC(C)C)c2=O)cc1
• InChI: InChI=1S/C32H35FN8O3.C2HF3O2.CHF3.CH2O2/c1-19(2)40-30-32(44)41(18-28(42)38-16-21-3-7-22(8-4-21)29(35)36)27(17-39-30)23-13-24(15-26(34)14-23)31(43)37-12-11-20-5-9-25(33)10-6-20;3-2(4,5)1(6)7;2-1(3)4;2-1-3/h3-10,13-15,17,19H,11-12,16,18,34H2,1-2H3,(H3,35,36)(H,37,43)(H,38,42)(H,39,40);(H,6,7);1H;1H,(H,2,3)
• InChIKey: BNPWAVRXWACWOQ-UHFFFAOYSA-N
• XLogP: 4.54
• TPSA: 255.61 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	828.74
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	10

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 3-amino-5-[1-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-6-oxo-5-(propan-2-ylamino)pyrazin-2-yl]-N-[2-(4-fluorophenyl)ethyl]benzamide;fluoroform;formic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of 3-amino-5-[1-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-6-oxo-5-(propan-2-ylamino)pyrazin-2-yl]-N-[2-(4-fluorophenyl)ethyl]benzamide;fluoroform;formic acid;2,2,2-trifluoroacetic acid (CID 158627155) is 3-amino-5-[1-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-6-oxo-5-(propan-2-ylamino)pyrazin-2-yl]-N-[2-(4-fluorophenyl)ethyl]benzamide;fluoroform;formic acid;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 3-amino-5-[1-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-6-oxo-5-(propan-2-ylamino)pyrazin-2-yl]-N-[2-(4-fluorophenyl)ethyl]benzamide;fluoroform;formic acid;2,2,2-trifluoroacetic acid?

The canonical SMILES for 3-amino-5-[1-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-6-oxo-5-(propan-2-ylamino)pyrazin-2-yl]-N-[2-(4-fluorophenyl)ethyl]benzamide;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(=O)NCCc4ccc(F)cc4)c3)cnc(NC(C)C)c2=O)cc1.

What is the InChIKey of 3-amino-5-[1-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-6-oxo-5-(propan-2-ylamino)pyrazin-2-yl]-N-[2-(4-fluorophenyl)ethyl]benzamide;fluoroform;formic acid;2,2,2-trifluoroacetic acid?

The InChIKey is BNPWAVRXWACWOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35FN8O3.C2HF3O2.CHF3.CH2O2/c1-19(2)40-30-32(44)41(18-28(42)38-16-21-3-7-22(8-4-21)29(35)36)27(17-39-30)23-13-24(15-26(34)14-23)31(43)37-12-11-20-5-9-25(33)10-6-20;3-2(4,5)1(6)7;2-1(3)4;2-1-3/h3-10,13-15,17,19H,11-12,16,18,34H2,1-2H3,(H3,35,36)(H,37,43)(H,38,42)(H,39,40);(H,6,7);1H;1H,(H,2,3).

What are the key properties of 3-amino-5-[1-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-6-oxo-5-(propan-2-ylamino)pyrazin-2-yl]-N-[2-(4-fluorophenyl)ethyl]benzamide;fluoroform;formic acid;2,2,2-trifluoroacetic acid?

3-amino-5-[1-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-6-oxo-5-(propan-2-ylamino)pyrazin-2-yl]-N-[2-(4-fluorophenyl)ethyl]benzamide;fluoroform;formic acid;2,2,2-trifluoroacetic acid has a molecular weight of 828.74 g/mol, XLogP of 4.54, 12 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-5-[1-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-6-oxo-5-(propan-2-ylamino)pyrazin-2-yl]-N-[2-(4-fluorophenyl)ethyl]benzamide;fluoroform;formic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 158627155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).