2-[2-[2-(4-carbamimidoylanilino)-2-(2-fluoro-4,5-dimethoxyphenyl)acetyl]hydrazinyl]benzoic acid;2,2,2-trifluoroacetic acid

C26H25F4N5O7 — CID 68652252

About 2-[2-[2-(4-carbamimidoylanilino)-2-(2-fluoro-4,5-dimethoxyphenyl)acetyl]hydrazinyl]benzoic acid;2,2,2-trifluoroacetic acid

2-[2-[2-(4-carbamimidoylanilino)-2-(2-fluoro-4,5-dimethoxyphenyl)acetyl]hydrazinyl]benzoic acid;2,2,2-trifluoroacetic acid (PubChem CID 68652252) has the molecular formula C26H25F4N5O7 and a molecular weight of 595.51 g/mol. Its IUPAC name is 2-[2-[2-(4-carbamimidoylanilino)-2-(2-fluoro-4,5-dimethoxyphenyl)acetyl]hydrazinyl]benzoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 2-[2-[2-(4-carbamimidoylanilino)-2-(2-fluoro-4,5-dimethoxyphenyl)acetyl]hydrazinyl]benzoic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 68652252
• Molecular Formula: C26H25F4N5O7
• Molecular Weight: 595.51 g/mol
• Exact Mass: 595.17
• IUPAC Name: 2-[2-[2-(4-carbamimidoylanilino)-2-(2-fluoro-4,5-dimethoxyphenyl)acetyl]hydrazinyl]benzoic acid;2,2,2-trifluoroacetic acid
• SMILES: O=C(O)C(F)(F)F.[H]/N=C(\N)c1ccc(NC(C(=O)NNc2ccccc2C(=O)O)c2cc(OC)c(OC)cc2F)cc1
• InChI: InChI=1S/C24H24FN5O5.C2HF3O2/c1-34-19-11-16(17(25)12-20(19)35-2)21(28-14-9-7-13(8-10-14)22(26)27)23(31)30-29-18-6-4-3-5-15(18)24(32)33;3-2(4,5)1(6)7/h3-12,21,28-29H,1-2H3,(H3,26,27)(H,30,31)(H,32,33);(H,6,7)
• InChIKey: SMDUMMBKBHGANZ-UHFFFAOYSA-N
• XLogP: 3.75
• TPSA: 196.09 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.51
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(4-carbamimidoylanilino)-2-(2-fluoro-4,5-dimethoxyphenyl)acetyl]hydrazinyl]benzoic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of 2-[2-[2-(4-carbamimidoylanilino)-2-(2-fluoro-4,5-dimethoxyphenyl)acetyl]hydrazinyl]benzoic acid;2,2,2-trifluoroacetic acid (CID 68652252) is 2-[2-[2-(4-carbamimidoylanilino)-2-(2-fluoro-4,5-dimethoxyphenyl)acetyl]hydrazinyl]benzoic acid;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 2-[2-[2-(4-carbamimidoylanilino)-2-(2-fluoro-4,5-dimethoxyphenyl)acetyl]hydrazinyl]benzoic acid;2,2,2-trifluoroacetic acid?

The canonical SMILES for 2-[2-[2-(4-carbamimidoylanilino)-2-(2-fluoro-4,5-dimethoxyphenyl)acetyl]hydrazinyl]benzoic acid;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.[H]/N=C(\N)c1ccc(NC(C(=O)NNc2ccccc2C(=O)O)c2cc(OC)c(OC)cc2F)cc1.

What is the InChIKey of 2-[2-[2-(4-carbamimidoylanilino)-2-(2-fluoro-4,5-dimethoxyphenyl)acetyl]hydrazinyl]benzoic acid;2,2,2-trifluoroacetic acid?

The InChIKey is SMDUMMBKBHGANZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FN5O5.C2HF3O2/c1-34-19-11-16(17(25)12-20(19)35-2)21(28-14-9-7-13(8-10-14)22(26)27)23(31)30-29-18-6-4-3-5-15(18)24(32)33;3-2(4,5)1(6)7/h3-12,21,28-29H,1-2H3,(H3,26,27)(H,30,31)(H,32,33);(H,6,7).

What are the key properties of 2-[2-[2-(4-carbamimidoylanilino)-2-(2-fluoro-4,5-dimethoxyphenyl)acetyl]hydrazinyl]benzoic acid;2,2,2-trifluoroacetic acid?

2-[2-[2-(4-carbamimidoylanilino)-2-(2-fluoro-4,5-dimethoxyphenyl)acetyl]hydrazinyl]benzoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 595.51 g/mol, XLogP of 3.75, 10 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-(4-carbamimidoylanilino)-2-(2-fluoro-4,5-dimethoxyphenyl)acetyl]hydrazinyl]benzoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 68652252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).