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

C30H36F6N8O7 — CID 160845622

About 3-amino-5-[1-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-6-oxo-5-(propan-2-ylamino)pyrazin-2-yl]-N-ethylbenzamide;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-ethylbenzamide;fluoroform;formic acid;2,2,2-trifluoroacetic acid (PubChem CID 160845622) has the molecular formula C30H36F6N8O7 and a molecular weight of 734.65 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-ethylbenzamide;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-ethylbenzamide;fluoroform;formic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 160845622
• Molecular Formula: C30H36F6N8O7
• Molecular Weight: 734.65 g/mol
• Exact Mass: 734.26
• IUPAC Name: 3-amino-5-[1-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-6-oxo-5-(propan-2-ylamino)pyrazin-2-yl]-N-ethylbenzamide;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)NCC)c3)cnc(NC(C)C)c2=O)cc1
• InChI: InChI=1S/C26H32N8O3.C2HF3O2.CHF3.CH2O2/c1-4-30-25(36)19-9-18(10-20(27)11-19)21-13-32-24(33-15(2)3)26(37)34(21)14-22(35)31-12-16-5-7-17(8-6-16)23(28)29;3-2(4,5)1(6)7;2-1(3)4;2-1-3/h5-11,13,15H,4,12,14,27H2,1-3H3,(H3,28,29)(H,30,36)(H,31,35)(H,32,33);(H,6,7);1H;1H,(H,2,3)
• InChIKey: QIKIWRVEPIJAFV-UHFFFAOYSA-N
• XLogP: 3.18
• TPSA: 255.61 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	734.65
LogP ≤ 5	3.18
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-ethylbenzamide;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-ethylbenzamide;fluoroform;formic acid;2,2,2-trifluoroacetic acid (CID 160845622) is 3-amino-5-[1-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-6-oxo-5-(propan-2-ylamino)pyrazin-2-yl]-N-ethylbenzamide;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-ethylbenzamide;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-ethylbenzamide;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)NCC)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-ethylbenzamide;fluoroform;formic acid;2,2,2-trifluoroacetic acid?

The InChIKey is QIKIWRVEPIJAFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N8O3.C2HF3O2.CHF3.CH2O2/c1-4-30-25(36)19-9-18(10-20(27)11-19)21-13-32-24(33-15(2)3)26(37)34(21)14-22(35)31-12-16-5-7-17(8-6-16)23(28)29;3-2(4,5)1(6)7;2-1(3)4;2-1-3/h5-11,13,15H,4,12,14,27H2,1-3H3,(H3,28,29)(H,30,36)(H,31,35)(H,32,33);(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-ethylbenzamide;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-ethylbenzamide;fluoroform;formic acid;2,2,2-trifluoroacetic acid has a molecular weight of 734.65 g/mol, XLogP of 3.18, 10 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-ethylbenzamide;fluoroform;formic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 160845622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).