2-[3-[(4-carbamimidoylanilino)-(3-ethyl-4-fluorophenyl)methyl]pyrazol-1-yl]benzamide;2,2,2-trifluoroacetic acid

C28H26F4N6O3 — CID 68816160

About 2-[3-[(4-carbamimidoylanilino)-(3-ethyl-4-fluorophenyl)methyl]pyrazol-1-yl]benzamide;2,2,2-trifluoroacetic acid

2-[3-[(4-carbamimidoylanilino)-(3-ethyl-4-fluorophenyl)methyl]pyrazol-1-yl]benzamide;2,2,2-trifluoroacetic acid (PubChem CID 68816160) has the molecular formula C28H26F4N6O3 and a molecular weight of 570.55 g/mol. Its IUPAC name is 2-[3-[(4-carbamimidoylanilino)-(3-ethyl-4-fluorophenyl)methyl]pyrazol-1-yl]benzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 2-[3-[(4-carbamimidoylanilino)-(3-ethyl-4-fluorophenyl)methyl]pyrazol-1-yl]benzamide;2,2,2-trifluoroacetic acid
• PubChem CID: 68816160
• Molecular Formula: C28H26F4N6O3
• Molecular Weight: 570.55 g/mol
• Exact Mass: 570.20
• IUPAC Name: 2-[3-[(4-carbamimidoylanilino)-(3-ethyl-4-fluorophenyl)methyl]pyrazol-1-yl]benzamide;2,2,2-trifluoroacetic acid
• SMILES: O=C(O)C(F)(F)F.[H]/N=C(\N)c1ccc(NC(c2ccc(F)c(CC)c2)c2ccn(-c3ccccc3C(N)=O)n2)cc1
• InChI: InChI=1S/C26H25FN6O.C2HF3O2/c1-2-16-15-18(9-12-21(16)27)24(31-19-10-7-17(8-11-19)25(28)29)22-13-14-33(32-22)23-6-4-3-5-20(23)26(30)34;3-2(4,5)1(6)7/h3-15,24,31H,2H2,1H3,(H3,28,29)(H2,30,34);(H,6,7)
• InChIKey: XFXRBJIKMXGZTH-UHFFFAOYSA-N
• XLogP: 4.79
• TPSA: 160.11 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.55
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4-carbamimidoylanilino)-(3-ethyl-4-fluorophenyl)methyl]pyrazol-1-yl]benzamide;2,2,2-trifluoroacetic acid?

The IUPAC name of 2-[3-[(4-carbamimidoylanilino)-(3-ethyl-4-fluorophenyl)methyl]pyrazol-1-yl]benzamide;2,2,2-trifluoroacetic acid (CID 68816160) is 2-[3-[(4-carbamimidoylanilino)-(3-ethyl-4-fluorophenyl)methyl]pyrazol-1-yl]benzamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 2-[3-[(4-carbamimidoylanilino)-(3-ethyl-4-fluorophenyl)methyl]pyrazol-1-yl]benzamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for 2-[3-[(4-carbamimidoylanilino)-(3-ethyl-4-fluorophenyl)methyl]pyrazol-1-yl]benzamide;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.[H]/N=C(\N)c1ccc(NC(c2ccc(F)c(CC)c2)c2ccn(-c3ccccc3C(N)=O)n2)cc1.

What is the InChIKey of 2-[3-[(4-carbamimidoylanilino)-(3-ethyl-4-fluorophenyl)methyl]pyrazol-1-yl]benzamide;2,2,2-trifluoroacetic acid?

The InChIKey is XFXRBJIKMXGZTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN6O.C2HF3O2/c1-2-16-15-18(9-12-21(16)27)24(31-19-10-7-17(8-11-19)25(28)29)22-13-14-33(32-22)23-6-4-3-5-20(23)26(30)34;3-2(4,5)1(6)7/h3-15,24,31H,2H2,1H3,(H3,28,29)(H2,30,34);(H,6,7).

What are the key properties of 2-[3-[(4-carbamimidoylanilino)-(3-ethyl-4-fluorophenyl)methyl]pyrazol-1-yl]benzamide;2,2,2-trifluoroacetic acid?

2-[3-[(4-carbamimidoylanilino)-(3-ethyl-4-fluorophenyl)methyl]pyrazol-1-yl]benzamide;2,2,2-trifluoroacetic acid has a molecular weight of 570.55 g/mol, XLogP of 4.79, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(4-carbamimidoylanilino)-(3-ethyl-4-fluorophenyl)methyl]pyrazol-1-yl]benzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 68816160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).