4-[4-[4-carboxy-2-fluoro-5-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)phenyl]butyl]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid

C31H23F2N11O6 — CID 167013269

IUPAC4-[4-[4-carboxy-2-fluoro-5-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)phenyl]butyl]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid
SMILESO=C(Nc1cc(CCCCc2cc(NC(=O)c3ccc4nnnn4n3)c(C(=O)O)cc2F)c(F)cc1C(=O)O)c1ccc(-n2ccnc2)nn1
InChIInChI=1S/C31H23F2N11O6/c32-20-13-18(30(47)48)24(35-28(45)22-5-7-26(38-37-22)43-10-9-34-15-43)11-16(20)3-1-2-4-17-12-25(19(31(49)50)14-21(17)33)36-29(46)23-6-8-27-39-41-42-44(27)40-23/h5-15H,1-4H2,(H,35,45)(H,36,46)(H,47,48)(H,49,50)
InChIKeyHQWFZKALIVHBLR-UHFFFAOYSA-N
MW683.59 g/mol
LogP3.24
Rot. Bonds12

About 4-[4-[4-carboxy-2-fluoro-5-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)phenyl]butyl]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid

4-[4-[4-carboxy-2-fluoro-5-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)phenyl]butyl]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid (PubChem CID 167013269) has the molecular formula C31H23F2N11O6 and a molecular weight of 683.59 g/mol. Its IUPAC name is 4-[4-[4-carboxy-2-fluoro-5-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)phenyl]butyl]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid.

Molecular Properties

Compound Name4-[4-[4-carboxy-2-fluoro-5-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)phenyl]butyl]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid
PubChem CID167013269
Molecular FormulaC31H23F2N11O6
Molecular Weight683.59 g/mol
Exact Mass683.18
IUPAC Name4-[4-[4-carboxy-2-fluoro-5-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)phenyl]butyl]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid
SMILESO=C(Nc1cc(CCCCc2cc(NC(=O)c3ccc4nnnn4n3)c(C(=O)O)cc2F)c(F)cc1C(=O)O)c1ccc(-n2ccnc2)nn1
InChIInChI=1S/C31H23F2N11O6/c32-20-13-18(30(47)48)24(35-28(45)22-5-7-26(38-37-22)43-10-9-34-15-43)11-16(20)3-1-2-4-17-12-25(19(31(49)50)14-21(17)33)36-29(46)23-6-8-27-39-41-42-44(27)40-23/h5-15H,1-4H2,(H,35,45)(H,36,46)(H,47,48)(H,49,50)
InChIKeyHQWFZKALIVHBLR-UHFFFAOYSA-N
XLogP3.24
TPSA232.37 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.59
LogP ≤ 53.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

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-[4-[4-carboxy-2-fluoro-5-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)phenyl]butyl]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid?
The IUPAC name of 4-[4-[4-carboxy-2-fluoro-5-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)phenyl]butyl]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid (CID 167013269) is 4-[4-[4-carboxy-2-fluoro-5-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)phenyl]butyl]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid.
What is the SMILES notation for 4-[4-[4-carboxy-2-fluoro-5-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)phenyl]butyl]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid?
The canonical SMILES for 4-[4-[4-carboxy-2-fluoro-5-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)phenyl]butyl]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid is O=C(Nc1cc(CCCCc2cc(NC(=O)c3ccc4nnnn4n3)c(C(=O)O)cc2F)c(F)cc1C(=O)O)c1ccc(-n2ccnc2)nn1.
What is the InChIKey of 4-[4-[4-carboxy-2-fluoro-5-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)phenyl]butyl]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid?
The InChIKey is HQWFZKALIVHBLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H23F2N11O6/c32-20-13-18(30(47)48)24(35-28(45)22-5-7-26(38-37-22)43-10-9-34-15-43)11-16(20)3-1-2-4-17-12-25(19(31(49)50)14-21(17)33)36-29(46)23-6-8-27-39-41-42-44(27)40-23/h5-15H,1-4H2,(H,35,45)(H,36,46)(H,47,48)(H,49,50).
What are the key properties of 4-[4-[4-carboxy-2-fluoro-5-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)phenyl]butyl]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid?
4-[4-[4-carboxy-2-fluoro-5-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)phenyl]butyl]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid has a molecular weight of 683.59 g/mol, XLogP of 3.24, 12 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-carboxy-2-fluoro-5-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)phenyl]butyl]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid is sourced from PubChem (CID 167013269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).