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

C33H24F2N10O7 — CID 167013351

IUPAC4-[3-[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenoxy]propyl]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid
SMILESO=C(Nc1cc(CCCOc2cc(NC(=O)c3ccc(-n4ccnc4)nn3)c(C(=O)O)cc2F)c(F)cc1C(=O)O)c1ccc(-n2ccnc2)nn1
InChIInChI=1S/C33H24F2N10O7/c34-21-13-19(32(48)49)25(38-30(46)23-3-5-28(42-40-23)44-9-7-36-16-44)12-18(21)2-1-11-52-27-15-26(20(33(50)51)14-22(27)35)39-31(47)24-4-6-29(43-41-24)45-10-8-37-17-45/h3-10,12-17H,1-2,11H2,(H,38,46)(H,39,47)(H,48,49)(H,50,51)
InChIKeyXEHNSQYSXDUGKH-UHFFFAOYSA-N
MW710.61 g/mol
LogP3.83
Rot. Bonds13

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

4-[3-[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenoxy]propyl]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid (PubChem CID 167013351) has the molecular formula C33H24F2N10O7 and a molecular weight of 710.61 g/mol. Its IUPAC name is 4-[3-[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenoxy]propyl]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid.

Molecular Properties

Compound Name4-[3-[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenoxy]propyl]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid
PubChem CID167013351
Molecular FormulaC33H24F2N10O7
Molecular Weight710.61 g/mol
Exact Mass710.18
IUPAC Name4-[3-[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenoxy]propyl]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid
SMILESO=C(Nc1cc(CCCOc2cc(NC(=O)c3ccc(-n4ccnc4)nn3)c(C(=O)O)cc2F)c(F)cc1C(=O)O)c1ccc(-n2ccnc2)nn1
InChIInChI=1S/C33H24F2N10O7/c34-21-13-19(32(48)49)25(38-30(46)23-3-5-28(42-40-23)44-9-7-36-16-44)12-18(21)2-1-11-52-27-15-26(20(33(50)51)14-22(27)35)39-31(47)24-4-6-29(43-41-24)45-10-8-37-17-45/h3-10,12-17H,1-2,11H2,(H,38,46)(H,39,47)(H,48,49)(H,50,51)
InChIKeyXEHNSQYSXDUGKH-UHFFFAOYSA-N
XLogP3.83
TPSA229.23 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.61
LogP ≤ 53.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-[3-[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenoxy]propyl]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenoxy]propyl]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid?
The IUPAC name of 4-[3-[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenoxy]propyl]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid (CID 167013351) is 4-[3-[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenoxy]propyl]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid.
What is the SMILES notation for 4-[3-[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenoxy]propyl]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid?
The canonical SMILES for 4-[3-[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenoxy]propyl]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid is O=C(Nc1cc(CCCOc2cc(NC(=O)c3ccc(-n4ccnc4)nn3)c(C(=O)O)cc2F)c(F)cc1C(=O)O)c1ccc(-n2ccnc2)nn1.
What is the InChIKey of 4-[3-[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenoxy]propyl]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid?
The InChIKey is XEHNSQYSXDUGKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H24F2N10O7/c34-21-13-19(32(48)49)25(38-30(46)23-3-5-28(42-40-23)44-9-7-36-16-44)12-18(21)2-1-11-52-27-15-26(20(33(50)51)14-22(27)35)39-31(47)24-4-6-29(43-41-24)45-10-8-37-17-45/h3-10,12-17H,1-2,11H2,(H,38,46)(H,39,47)(H,48,49)(H,50,51).
What are the key properties of 4-[3-[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenoxy]propyl]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid?
4-[3-[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenoxy]propyl]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid has a molecular weight of 710.61 g/mol, XLogP of 3.83, 13 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenoxy]propyl]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid is sourced from PubChem (CID 167013351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).