5-bromo-2-[2-[2-[[2-[4-[2-fluoro-5-[(2Z)-2-(formylhydrazinylidene)-2-(2-methylphenyl)ethyl]benzoyl]piperazin-1-yl]-2-oxoethyl]amino]ethoxy]ethylcarbamoyl]pyridine-3-carboxylic acid

C34H37BrFN7O7 — CID 176582465

About 5-bromo-2-[2-[2-[[2-[4-[2-fluoro-5-[(2Z)-2-(formylhydrazinylidene)-2-(2-methylphenyl)ethyl]benzoyl]piperazin-1-yl]-2-oxoethyl]amino]ethoxy]ethylcarbamoyl]pyridine-3-carboxylic acid

5-bromo-2-[2-[2-[[2-[4-[2-fluoro-5-[(2Z)-2-(formylhydrazinylidene)-2-(2-methylphenyl)ethyl]benzoyl]piperazin-1-yl]-2-oxoethyl]amino]ethoxy]ethylcarbamoyl]pyridine-3-carboxylic acid (PubChem CID 176582465) has the molecular formula C34H37BrFN7O7 and a molecular weight of 754.61 g/mol. Its IUPAC name is 5-bromo-2-[2-[2-[[2-[4-[2-fluoro-5-[(2Z)-2-(formylhydrazinylidene)-2-(2-methylphenyl)ethyl]benzoyl]piperazin-1-yl]-2-oxoethyl]amino]ethoxy]ethylcarbamoyl]pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 5-bromo-2-[2-[2-[[2-[4-[2-fluoro-5-[(2Z)-2-(formylhydrazinylidene)-2-(2-methylphenyl)ethyl]benzoyl]piperazin-1-yl]-2-oxoethyl]amino]ethoxy]ethylcarbamoyl]pyridine-3-carboxylic acid
• PubChem CID: 176582465
• Molecular Formula: C34H37BrFN7O7
• Molecular Weight: 754.61 g/mol
• Exact Mass: 753.19
• IUPAC Name: 5-bromo-2-[2-[2-[[2-[4-[2-fluoro-5-[(2Z)-2-(formylhydrazinylidene)-2-(2-methylphenyl)ethyl]benzoyl]piperazin-1-yl]-2-oxoethyl]amino]ethoxy]ethylcarbamoyl]pyridine-3-carboxylic acid
• SMILES: Cc1ccccc1/C(Cc1ccc(F)c(C(=O)N2CCN(C(=O)CNCCOCCNC(=O)c3ncc(Br)cc3C(=O)O)CC2)c1)=N\NC=O
• InChI: InChI=1S/C34H37BrFN7O7/c1-22-4-2-3-5-25(22)29(41-40-21-44)17-23-6-7-28(36)26(16-23)33(47)43-12-10-42(11-13-43)30(45)20-37-8-14-50-15-9-38-32(46)31-27(34(48)49)18-24(35)19-39-31/h2-7,16,18-19,21,37H,8-15,17,20H2,1H3,(H,38,46)(H,40,44)(H,48,49)/b41-29-
• InChIKey: ALYHPNJTXGDJMD-VPSBLXEASA-N
• XLogP: 2.00
• TPSA: 182.63 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	754.61
LogP ≤ 5	2.00
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[2-[2-[[2-[4-[2-fluoro-5-[(2Z)-2-(formylhydrazinylidene)-2-(2-methylphenyl)ethyl]benzoyl]piperazin-1-yl]-2-oxoethyl]amino]ethoxy]ethylcarbamoyl]pyridine-3-carboxylic acid?

The IUPAC name of 5-bromo-2-[2-[2-[[2-[4-[2-fluoro-5-[(2Z)-2-(formylhydrazinylidene)-2-(2-methylphenyl)ethyl]benzoyl]piperazin-1-yl]-2-oxoethyl]amino]ethoxy]ethylcarbamoyl]pyridine-3-carboxylic acid (CID 176582465) is 5-bromo-2-[2-[2-[[2-[4-[2-fluoro-5-[(2Z)-2-(formylhydrazinylidene)-2-(2-methylphenyl)ethyl]benzoyl]piperazin-1-yl]-2-oxoethyl]amino]ethoxy]ethylcarbamoyl]pyridine-3-carboxylic acid.

What is the SMILES notation for 5-bromo-2-[2-[2-[[2-[4-[2-fluoro-5-[(2Z)-2-(formylhydrazinylidene)-2-(2-methylphenyl)ethyl]benzoyl]piperazin-1-yl]-2-oxoethyl]amino]ethoxy]ethylcarbamoyl]pyridine-3-carboxylic acid?

The canonical SMILES for 5-bromo-2-[2-[2-[[2-[4-[2-fluoro-5-[(2Z)-2-(formylhydrazinylidene)-2-(2-methylphenyl)ethyl]benzoyl]piperazin-1-yl]-2-oxoethyl]amino]ethoxy]ethylcarbamoyl]pyridine-3-carboxylic acid is Cc1ccccc1/C(Cc1ccc(F)c(C(=O)N2CCN(C(=O)CNCCOCCNC(=O)c3ncc(Br)cc3C(=O)O)CC2)c1)=N\NC=O.

What is the InChIKey of 5-bromo-2-[2-[2-[[2-[4-[2-fluoro-5-[(2Z)-2-(formylhydrazinylidene)-2-(2-methylphenyl)ethyl]benzoyl]piperazin-1-yl]-2-oxoethyl]amino]ethoxy]ethylcarbamoyl]pyridine-3-carboxylic acid?

The InChIKey is ALYHPNJTXGDJMD-VPSBLXEASA-N. The full InChI is InChI=1S/C34H37BrFN7O7/c1-22-4-2-3-5-25(22)29(41-40-21-44)17-23-6-7-28(36)26(16-23)33(47)43-12-10-42(11-13-43)30(45)20-37-8-14-50-15-9-38-32(46)31-27(34(48)49)18-24(35)19-39-31/h2-7,16,18-19,21,37H,8-15,17,20H2,1H3,(H,38,46)(H,40,44)(H,48,49)/b41-29-.

What are the key properties of 5-bromo-2-[2-[2-[[2-[4-[2-fluoro-5-[(2Z)-2-(formylhydrazinylidene)-2-(2-methylphenyl)ethyl]benzoyl]piperazin-1-yl]-2-oxoethyl]amino]ethoxy]ethylcarbamoyl]pyridine-3-carboxylic acid?

5-bromo-2-[2-[2-[[2-[4-[2-fluoro-5-[(2Z)-2-(formylhydrazinylidene)-2-(2-methylphenyl)ethyl]benzoyl]piperazin-1-yl]-2-oxoethyl]amino]ethoxy]ethylcarbamoyl]pyridine-3-carboxylic acid has a molecular weight of 754.61 g/mol, XLogP of 2.00, 16 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-2-[2-[2-[[2-[4-[2-fluoro-5-[(2Z)-2-(formylhydrazinylidene)-2-(2-methylphenyl)ethyl]benzoyl]piperazin-1-yl]-2-oxoethyl]amino]ethoxy]ethylcarbamoyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 176582465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).