5-[3-[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]propyl]-4-fluoro-2-[(1-hydrazinyl-6-iminopyridazine-3-carbonyl)amino]benzoic acid

C30H25F2N11O6 — CID 167013354

About 5-[3-[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]propyl]-4-fluoro-2-[(1-hydrazinyl-6-iminopyridazine-3-carbonyl)amino]benzoic acid

5-[3-[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]propyl]-4-fluoro-2-[(1-hydrazinyl-6-iminopyridazine-3-carbonyl)amino]benzoic acid (PubChem CID 167013354) has the molecular formula C30H25F2N11O6 and a molecular weight of 673.60 g/mol. Its IUPAC name is 5-[3-[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]propyl]-4-fluoro-2-[(1-hydrazinyl-6-iminopyridazine-3-carbonyl)amino]benzoic acid.

Molecular Properties

• Compound Name: 5-[3-[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]propyl]-4-fluoro-2-[(1-hydrazinyl-6-iminopyridazine-3-carbonyl)amino]benzoic acid
• PubChem CID: 167013354
• Molecular Formula: C30H25F2N11O6
• Molecular Weight: 673.60 g/mol
• Exact Mass: 673.20
• IUPAC Name: 5-[3-[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]propyl]-4-fluoro-2-[(1-hydrazinyl-6-iminopyridazine-3-carbonyl)amino]benzoic acid
• SMILES: [H]/N=c1\ccc(C(=O)Nc2cc(F)c(CCCc3cc(NC(=O)c4ccc(-n5ccnc5)nn4)c(C(=O)O)cc3F)cc2C(=O)O)nn1NN
• InChI: InChI=1S/C30H25F2N11O6/c31-19-12-18(30(48)49)23(36-27(44)21-5-7-26(39-38-21)42-9-8-35-14-42)11-16(19)3-1-2-15-10-17(29(46)47)24(13-20(15)32)37-28(45)22-4-6-25(33)43(40-22)41-34/h4-14,33,41H,1-3,34H2,(H,36,44)(H,37,45)(H,46,47)(H,48,49)/b33-25+
• InChIKey: CXRINEXLKPATAZ-INKHBPHZSA-N
• XLogP: 2.11
• TPSA: 256.12 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	673.60
LogP ≤ 5	2.11
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[3-[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]propyl]-4-fluoro-2-[(1-hydrazinyl-6-iminopyridazine-3-carbonyl)amino]benzoic acid?

The IUPAC name of 5-[3-[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]propyl]-4-fluoro-2-[(1-hydrazinyl-6-iminopyridazine-3-carbonyl)amino]benzoic acid (CID 167013354) is 5-[3-[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]propyl]-4-fluoro-2-[(1-hydrazinyl-6-iminopyridazine-3-carbonyl)amino]benzoic acid.

What is the SMILES notation for 5-[3-[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]propyl]-4-fluoro-2-[(1-hydrazinyl-6-iminopyridazine-3-carbonyl)amino]benzoic acid?

The canonical SMILES for 5-[3-[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]propyl]-4-fluoro-2-[(1-hydrazinyl-6-iminopyridazine-3-carbonyl)amino]benzoic acid is [H]/N=c1\ccc(C(=O)Nc2cc(F)c(CCCc3cc(NC(=O)c4ccc(-n5ccnc5)nn4)c(C(=O)O)cc3F)cc2C(=O)O)nn1NN.

What is the InChIKey of 5-[3-[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]propyl]-4-fluoro-2-[(1-hydrazinyl-6-iminopyridazine-3-carbonyl)amino]benzoic acid?

The InChIKey is CXRINEXLKPATAZ-INKHBPHZSA-N. The full InChI is InChI=1S/C30H25F2N11O6/c31-19-12-18(30(48)49)23(36-27(44)21-5-7-26(39-38-21)42-9-8-35-14-42)11-16(19)3-1-2-15-10-17(29(46)47)24(13-20(15)32)37-28(45)22-4-6-25(33)43(40-22)41-34/h4-14,33,41H,1-3,34H2,(H,36,44)(H,37,45)(H,46,47)(H,48,49)/b33-25+.

What are the key properties of 5-[3-[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]propyl]-4-fluoro-2-[(1-hydrazinyl-6-iminopyridazine-3-carbonyl)amino]benzoic acid?

5-[3-[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]propyl]-4-fluoro-2-[(1-hydrazinyl-6-iminopyridazine-3-carbonyl)amino]benzoic acid has a molecular weight of 673.60 g/mol, XLogP of 2.11, 12 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]propyl]-4-fluoro-2-[(1-hydrazinyl-6-iminopyridazine-3-carbonyl)amino]benzoic acid is sourced from PubChem (CID 167013354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).