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

C33H24F2N10O8 — CID 167013201

IUPAC4-[3-[4-carboxy-2-fluoro-5-[(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)c(F)cc1C(=O)O)c1ccc(-n2ccnc2)nn1
InChIInChI=1S/C33H24F2N10O8/c34-20-12-18(32(48)49)24(38-30(46)22-2-4-28(42-40-22)44-8-6-36-16-44)14-26(20)52-10-1-11-53-27-15-25(19(33(50)51)13-21(27)35)39-31(47)23-3-5-29(43-41-23)45-9-7-37-17-45/h2-9,12-17H,1,10-11H2,(H,38,46)(H,39,47)(H,48,49)(H,50,51)
InChIKeySGGGIFRHOBJVKF-UHFFFAOYSA-N
MW726.61 g/mol
LogP3.67
Rot. Bonds14

About 4-[3-[4-carboxy-2-fluoro-5-[(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-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenoxy]propoxy]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid (PubChem CID 167013201) has the molecular formula C33H24F2N10O8 and a molecular weight of 726.61 g/mol. Its IUPAC name is 4-[3-[4-carboxy-2-fluoro-5-[(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-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenoxy]propoxy]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid
PubChem CID167013201
Molecular FormulaC33H24F2N10O8
Molecular Weight726.61 g/mol
Exact Mass726.17
IUPAC Name4-[3-[4-carboxy-2-fluoro-5-[(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)c(F)cc1C(=O)O)c1ccc(-n2ccnc2)nn1
InChIInChI=1S/C33H24F2N10O8/c34-20-12-18(32(48)49)24(38-30(46)22-2-4-28(42-40-22)44-8-6-36-16-44)14-26(20)52-10-1-11-53-27-15-25(19(33(50)51)13-21(27)35)39-31(47)23-3-5-29(43-41-23)45-9-7-37-17-45/h2-9,12-17H,1,10-11H2,(H,38,46)(H,39,47)(H,48,49)(H,50,51)
InChIKeySGGGIFRHOBJVKF-UHFFFAOYSA-N
XLogP3.67
TPSA238.46 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.61
LogP ≤ 53.67
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-2-fluoro-5-[(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-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenoxy]propoxy]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid (CID 167013201) is 4-[3-[4-carboxy-2-fluoro-5-[(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-2-fluoro-5-[(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-2-fluoro-5-[(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)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]propoxy]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid?
The InChIKey is SGGGIFRHOBJVKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H24F2N10O8/c34-20-12-18(32(48)49)24(38-30(46)22-2-4-28(42-40-22)44-8-6-36-16-44)14-26(20)52-10-1-11-53-27-15-25(19(33(50)51)13-21(27)35)39-31(47)23-3-5-29(43-41-23)45-9-7-37-17-45/h2-9,12-17H,1,10-11H2,(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]propoxy]-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]propoxy]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid has a molecular weight of 726.61 g/mol, XLogP of 3.67, 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-2-fluoro-5-[(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 167013201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).