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

C33H25FN10O8 — CID 167013249

IUPAC4-[3-[4-carboxy-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenoxy]propoxy]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid
SMILESO=C(Nc1cc(OCCCOc2cc(NC(=O)c3ccc(-n4ccnc4)nn3)c(C(=O)O)cc2F)ccc1C(=O)O)c1ccc(-n2ccnc2)nn1
InChIInChI=1S/C33H25FN10O8/c34-22-15-21(33(49)50)26(38-31(46)24-5-7-29(42-40-24)44-11-9-36-18-44)16-27(22)52-13-1-12-51-19-2-3-20(32(47)48)25(14-19)37-30(45)23-4-6-28(41-39-23)43-10-8-35-17-43/h2-11,14-18H,1,12-13H2,(H,37,45)(H,38,46)(H,47,48)(H,49,50)
InChIKeyVTJNFWIGPJRFKO-UHFFFAOYSA-N
MW708.62 g/mol
LogP3.53
Rot. Bonds14

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

4-[3-[4-carboxy-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenoxy]propoxy]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid (PubChem CID 167013249) has the molecular formula C33H25FN10O8 and a molecular weight of 708.62 g/mol. Its IUPAC name is 4-[3-[4-carboxy-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenoxy]propoxy]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid.

Molecular Properties

Compound Name4-[3-[4-carboxy-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenoxy]propoxy]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid
PubChem CID167013249
Molecular FormulaC33H25FN10O8
Molecular Weight708.62 g/mol
Exact Mass708.18
IUPAC Name4-[3-[4-carboxy-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenoxy]propoxy]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid
SMILESO=C(Nc1cc(OCCCOc2cc(NC(=O)c3ccc(-n4ccnc4)nn3)c(C(=O)O)cc2F)ccc1C(=O)O)c1ccc(-n2ccnc2)nn1
InChIInChI=1S/C33H25FN10O8/c34-22-15-21(33(49)50)26(38-31(46)24-5-7-29(42-40-24)44-11-9-36-18-44)16-27(22)52-13-1-12-51-19-2-3-20(32(47)48)25(14-19)37-30(45)23-4-6-28(41-39-23)43-10-8-35-17-43/h2-11,14-18H,1,12-13H2,(H,37,45)(H,38,46)(H,47,48)(H,49,50)
InChIKeyVTJNFWIGPJRFKO-UHFFFAOYSA-N
XLogP3.53
TPSA238.46 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.62
LogP ≤ 53.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-carboxy-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenoxy]propoxy]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid?
The IUPAC name of 4-[3-[4-carboxy-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenoxy]propoxy]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid (CID 167013249) is 4-[3-[4-carboxy-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenoxy]propoxy]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid.
What is the SMILES notation for 4-[3-[4-carboxy-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenoxy]propoxy]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid?
The canonical SMILES for 4-[3-[4-carboxy-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenoxy]propoxy]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid is O=C(Nc1cc(OCCCOc2cc(NC(=O)c3ccc(-n4ccnc4)nn3)c(C(=O)O)cc2F)ccc1C(=O)O)c1ccc(-n2ccnc2)nn1.
What is the InChIKey of 4-[3-[4-carboxy-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenoxy]propoxy]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid?
The InChIKey is VTJNFWIGPJRFKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H25FN10O8/c34-22-15-21(33(49)50)26(38-31(46)24-5-7-29(42-40-24)44-11-9-36-18-44)16-27(22)52-13-1-12-51-19-2-3-20(32(47)48)25(14-19)37-30(45)23-4-6-28(41-39-23)43-10-8-35-17-43/h2-11,14-18H,1,12-13H2,(H,37,45)(H,38,46)(H,47,48)(H,49,50).
What are the key properties of 4-[3-[4-carboxy-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenoxy]propoxy]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid?
4-[3-[4-carboxy-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenoxy]propoxy]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid has a molecular weight of 708.62 g/mol, XLogP of 3.53, 14 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-carboxy-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenoxy]propoxy]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid is sourced from PubChem (CID 167013249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).