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

C33H25FN10O6 — CID 167013426

IUPAC4-[3-[4-carboxy-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]propyl]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid
SMILESO=C(Nc1cc(CCCc2cc(NC(=O)c3ccc(-n4ccnc4)nn3)c(C(=O)O)cc2F)ccc1C(=O)O)c1ccc(-n2ccnc2)nn1
InChIInChI=1S/C33H25FN10O6/c34-23-16-22(33(49)50)27(38-31(46)25-7-9-29(42-40-25)44-13-11-36-18-44)15-20(23)3-1-2-19-4-5-21(32(47)48)26(14-19)37-30(45)24-6-8-28(41-39-24)43-12-10-35-17-43/h4-18H,1-3H2,(H,37,45)(H,38,46)(H,47,48)(H,49,50)
InChIKeySQENFBCYTWBBPG-UHFFFAOYSA-N
MW676.63 g/mol
LogP3.85
Rot. Bonds12

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

4-[3-[4-carboxy-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]propyl]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid (PubChem CID 167013426) has the molecular formula C33H25FN10O6 and a molecular weight of 676.63 g/mol. Its IUPAC name is 4-[3-[4-carboxy-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]propyl]-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]phenyl]propyl]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid
PubChem CID167013426
Molecular FormulaC33H25FN10O6
Molecular Weight676.63 g/mol
Exact Mass676.19
IUPAC Name4-[3-[4-carboxy-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]propyl]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid
SMILESO=C(Nc1cc(CCCc2cc(NC(=O)c3ccc(-n4ccnc4)nn3)c(C(=O)O)cc2F)ccc1C(=O)O)c1ccc(-n2ccnc2)nn1
InChIInChI=1S/C33H25FN10O6/c34-23-16-22(33(49)50)27(38-31(46)25-7-9-29(42-40-25)44-13-11-36-18-44)15-20(23)3-1-2-19-4-5-21(32(47)48)26(14-19)37-30(45)24-6-8-28(41-39-24)43-12-10-35-17-43/h4-18H,1-3H2,(H,37,45)(H,38,46)(H,47,48)(H,49,50)
InChIKeySQENFBCYTWBBPG-UHFFFAOYSA-N
XLogP3.85
TPSA220.00 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.63
LogP ≤ 53.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

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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]phenyl]propyl]-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]phenyl]propyl]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid (CID 167013426) is 4-[3-[4-carboxy-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]propyl]-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]phenyl]propyl]-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]phenyl]propyl]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid is O=C(Nc1cc(CCCc2cc(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]phenyl]propyl]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid?
The InChIKey is SQENFBCYTWBBPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H25FN10O6/c34-23-16-22(33(49)50)27(38-31(46)25-7-9-29(42-40-25)44-13-11-36-18-44)15-20(23)3-1-2-19-4-5-21(32(47)48)26(14-19)37-30(45)24-6-8-28(41-39-24)43-12-10-35-17-43/h4-18H,1-3H2,(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]phenyl]propyl]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid?
4-[3-[4-carboxy-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]propyl]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid has a molecular weight of 676.63 g/mol, XLogP of 3.85, 12 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-carboxy-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]propyl]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid is sourced from PubChem (CID 167013426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).