4-[[2-[2-(2-bromobenzoyl)hydrazinyl]-1-(2-fluoro-4,5-dimethoxyphenyl)-2-oxoethyl]amino]benzenecarboximidamide;2,2,2-trifluoroacetic acid

C26H24BrF4N5O6 — CID 11556521

About 4-[[2-[2-(2-bromobenzoyl)hydrazinyl]-1-(2-fluoro-4,5-dimethoxyphenyl)-2-oxoethyl]amino]benzenecarboximidamide;2,2,2-trifluoroacetic acid

4-[[2-[2-(2-bromobenzoyl)hydrazinyl]-1-(2-fluoro-4,5-dimethoxyphenyl)-2-oxoethyl]amino]benzenecarboximidamide;2,2,2-trifluoroacetic acid (PubChem CID 11556521) has the molecular formula C26H24BrF4N5O6 and a molecular weight of 658.40 g/mol. Its IUPAC name is 4-[[2-[2-(2-bromobenzoyl)hydrazinyl]-1-(2-fluoro-4,5-dimethoxyphenyl)-2-oxoethyl]amino]benzenecarboximidamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 4-[[2-[2-(2-bromobenzoyl)hydrazinyl]-1-(2-fluoro-4,5-dimethoxyphenyl)-2-oxoethyl]amino]benzenecarboximidamide;2,2,2-trifluoroacetic acid
• PubChem CID: 11556521
• Molecular Formula: C26H24BrF4N5O6
• Molecular Weight: 658.40 g/mol
• Exact Mass: 657.08
• IUPAC Name: 4-[[2-[2-(2-bromobenzoyl)hydrazinyl]-1-(2-fluoro-4,5-dimethoxyphenyl)-2-oxoethyl]amino]benzenecarboximidamide;2,2,2-trifluoroacetic acid
• SMILES: O=C(O)C(F)(F)F.[H]/N=C(\N)c1ccc(NC(C(=O)NNC(=O)c2ccccc2Br)c2cc(OC)c(OC)cc2F)cc1
• InChI: InChI=1S/C24H23BrFN5O4.C2HF3O2/c1-34-19-11-16(18(26)12-20(19)35-2)21(29-14-9-7-13(8-10-14)22(27)28)24(33)31-30-23(32)15-5-3-4-6-17(15)25;3-2(4,5)1(6)7/h3-12,21,29H,1-2H3,(H3,27,28)(H,30,32)(H,31,33);(H,6,7)
• InChIKey: FJZBYIFHJQEYIT-UHFFFAOYSA-N
• XLogP: 4.14
• TPSA: 175.86 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.40
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

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 4-[[2-[2-(2-bromobenzoyl)hydrazinyl]-1-(2-fluoro-4,5-dimethoxyphenyl)-2-oxoethyl]amino]benzenecarboximidamide;2,2,2-trifluoroacetic acid?

The IUPAC name of 4-[[2-[2-(2-bromobenzoyl)hydrazinyl]-1-(2-fluoro-4,5-dimethoxyphenyl)-2-oxoethyl]amino]benzenecarboximidamide;2,2,2-trifluoroacetic acid (CID 11556521) is 4-[[2-[2-(2-bromobenzoyl)hydrazinyl]-1-(2-fluoro-4,5-dimethoxyphenyl)-2-oxoethyl]amino]benzenecarboximidamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 4-[[2-[2-(2-bromobenzoyl)hydrazinyl]-1-(2-fluoro-4,5-dimethoxyphenyl)-2-oxoethyl]amino]benzenecarboximidamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for 4-[[2-[2-(2-bromobenzoyl)hydrazinyl]-1-(2-fluoro-4,5-dimethoxyphenyl)-2-oxoethyl]amino]benzenecarboximidamide;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.[H]/N=C(\N)c1ccc(NC(C(=O)NNC(=O)c2ccccc2Br)c2cc(OC)c(OC)cc2F)cc1.

What is the InChIKey of 4-[[2-[2-(2-bromobenzoyl)hydrazinyl]-1-(2-fluoro-4,5-dimethoxyphenyl)-2-oxoethyl]amino]benzenecarboximidamide;2,2,2-trifluoroacetic acid?

The InChIKey is FJZBYIFHJQEYIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23BrFN5O4.C2HF3O2/c1-34-19-11-16(18(26)12-20(19)35-2)21(29-14-9-7-13(8-10-14)22(27)28)24(33)31-30-23(32)15-5-3-4-6-17(15)25;3-2(4,5)1(6)7/h3-12,21,29H,1-2H3,(H3,27,28)(H,30,32)(H,31,33);(H,6,7).

What are the key properties of 4-[[2-[2-(2-bromobenzoyl)hydrazinyl]-1-(2-fluoro-4,5-dimethoxyphenyl)-2-oxoethyl]amino]benzenecarboximidamide;2,2,2-trifluoroacetic acid?

4-[[2-[2-(2-bromobenzoyl)hydrazinyl]-1-(2-fluoro-4,5-dimethoxyphenyl)-2-oxoethyl]amino]benzenecarboximidamide;2,2,2-trifluoroacetic acid has a molecular weight of 658.40 g/mol, XLogP of 4.14, 8 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[2-(2-bromobenzoyl)hydrazinyl]-1-(2-fluoro-4,5-dimethoxyphenyl)-2-oxoethyl]amino]benzenecarboximidamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 11556521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).