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

C35H35F7N8O7 — CID 159912022

About 3-amino-5-[1-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-6-oxo-5-(propan-2-ylamino)pyrazin-2-yl]-N-[(3-fluorophenyl)methyl]benzamide;bis(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-[(3-fluorophenyl)methyl]benzamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 159912022) has the molecular formula C35H35F7N8O7 and a molecular weight of 812.70 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-[(3-fluorophenyl)methyl]benzamide;bis(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-[(3-fluorophenyl)methyl]benzamide;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 159912022
• Molecular Formula: C35H35F7N8O7
• Molecular Weight: 812.70 g/mol
• Exact Mass: 812.25
• IUPAC Name: 3-amino-5-[1-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-6-oxo-5-(propan-2-ylamino)pyrazin-2-yl]-N-[(3-fluorophenyl)methyl]benzamide;bis(2,2,2-trifluoroacetic acid)
• SMILES: O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.[H]/N=C(\N)c1ccc(CNC(=O)Cn2c(-c3cc(N)cc(C(=O)NCc4cccc(F)c4)c3)cnc(NC(C)C)c2=O)cc1
• InChI: InChI=1S/C31H33FN8O3.2C2HF3O2/c1-18(2)39-29-31(43)40(17-27(41)36-14-19-6-8-21(9-7-19)28(34)35)26(16-37-29)22-11-23(13-25(33)12-22)30(42)38-15-20-4-3-5-24(32)10-20;2*3-2(4,5)1(6)7/h3-13,16,18H,14-15,17,33H2,1-2H3,(H3,34,35)(H,36,41)(H,37,39)(H,38,42);2*(H,6,7)
• InChIKey: LHSHXRXERJJICX-UHFFFAOYSA-N
• XLogP: 4.25
• TPSA: 255.61 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	812.70
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'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-[(3-fluorophenyl)methyl]benzamide;bis(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-[(3-fluorophenyl)methyl]benzamide;bis(2,2,2-trifluoroacetic acid) (CID 159912022) is 3-amino-5-[1-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-6-oxo-5-(propan-2-ylamino)pyrazin-2-yl]-N-[(3-fluorophenyl)methyl]benzamide;bis(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-[(3-fluorophenyl)methyl]benzamide;bis(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-[(3-fluorophenyl)methyl]benzamide;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.[H]/N=C(\N)c1ccc(CNC(=O)Cn2c(-c3cc(N)cc(C(=O)NCc4cccc(F)c4)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-[(3-fluorophenyl)methyl]benzamide;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is LHSHXRXERJJICX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33FN8O3.2C2HF3O2/c1-18(2)39-29-31(43)40(17-27(41)36-14-19-6-8-21(9-7-19)28(34)35)26(16-37-29)22-11-23(13-25(33)12-22)30(42)38-15-20-4-3-5-24(32)10-20;2*3-2(4,5)1(6)7/h3-13,16,18H,14-15,17,33H2,1-2H3,(H3,34,35)(H,36,41)(H,37,39)(H,38,42);2*(H,6,7).

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-[(3-fluorophenyl)methyl]benzamide;bis(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-[(3-fluorophenyl)methyl]benzamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 812.70 g/mol, XLogP of 4.25, 11 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-[(3-fluorophenyl)methyl]benzamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 159912022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).