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

C32H26FN11O8 — CID 167013262

IUPAC5-fluoro-4-[4-[3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-methoxycarbonylphenoxy]butoxy]-2-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)benzoic acid
SMILESCOC(=O)c1ccc(OCCCCOc2cc(NC(=O)c3ccc4nnnn4n3)c(C(=O)O)cc2F)cc1NC(=O)c1ccc(-n2ccnc2)nn1
InChIInChI=1S/C32H26FN11O8/c1-50-32(49)19-5-4-18(14-24(19)35-29(45)22-6-8-27(38-37-22)43-11-10-34-17-43)51-12-2-3-13-52-26-16-25(20(31(47)48)15-21(26)33)36-30(46)23-7-9-28-39-41-42-44(28)40-23/h4-11,14-17H,2-3,12-13H2,1H3,(H,35,45)(H,36,46)(H,47,48)
InChIKeyPLLUIWFUYPZGDK-UHFFFAOYSA-N
MW711.63 g/mol
LogP2.86
Rot. Bonds14

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

5-fluoro-4-[4-[3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-methoxycarbonylphenoxy]butoxy]-2-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)benzoic acid (PubChem CID 167013262) has the molecular formula C32H26FN11O8 and a molecular weight of 711.63 g/mol. Its IUPAC name is 5-fluoro-4-[4-[3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-methoxycarbonylphenoxy]butoxy]-2-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)benzoic acid.

Molecular Properties

Compound Name5-fluoro-4-[4-[3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-methoxycarbonylphenoxy]butoxy]-2-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)benzoic acid
PubChem CID167013262
Molecular FormulaC32H26FN11O8
Molecular Weight711.63 g/mol
Exact Mass711.19
IUPAC Name5-fluoro-4-[4-[3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-methoxycarbonylphenoxy]butoxy]-2-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)benzoic acid
SMILESCOC(=O)c1ccc(OCCCCOc2cc(NC(=O)c3ccc4nnnn4n3)c(C(=O)O)cc2F)cc1NC(=O)c1ccc(-n2ccnc2)nn1
InChIInChI=1S/C32H26FN11O8/c1-50-32(49)19-5-4-18(14-24(19)35-29(45)22-6-8-27(38-37-22)43-11-10-34-17-43)51-12-2-3-13-52-26-16-25(20(31(47)48)15-21(26)33)36-30(46)23-7-9-28-39-41-42-44(28)40-23/h4-11,14-17H,2-3,12-13H2,1H3,(H,35,45)(H,36,46)(H,47,48)
InChIKeyPLLUIWFUYPZGDK-UHFFFAOYSA-N
XLogP2.86
TPSA239.83 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds14
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500711.63
LogP ≤ 52.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

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 5-fluoro-4-[4-[3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-methoxycarbonylphenoxy]butoxy]-2-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)benzoic acid?
The IUPAC name of 5-fluoro-4-[4-[3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-methoxycarbonylphenoxy]butoxy]-2-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)benzoic acid (CID 167013262) is 5-fluoro-4-[4-[3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-methoxycarbonylphenoxy]butoxy]-2-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)benzoic acid.
What is the SMILES notation for 5-fluoro-4-[4-[3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-methoxycarbonylphenoxy]butoxy]-2-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)benzoic acid?
The canonical SMILES for 5-fluoro-4-[4-[3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-methoxycarbonylphenoxy]butoxy]-2-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)benzoic acid is COC(=O)c1ccc(OCCCCOc2cc(NC(=O)c3ccc4nnnn4n3)c(C(=O)O)cc2F)cc1NC(=O)c1ccc(-n2ccnc2)nn1.
What is the InChIKey of 5-fluoro-4-[4-[3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-methoxycarbonylphenoxy]butoxy]-2-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)benzoic acid?
The InChIKey is PLLUIWFUYPZGDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26FN11O8/c1-50-32(49)19-5-4-18(14-24(19)35-29(45)22-6-8-27(38-37-22)43-11-10-34-17-43)51-12-2-3-13-52-26-16-25(20(31(47)48)15-21(26)33)36-30(46)23-7-9-28-39-41-42-44(28)40-23/h4-11,14-17H,2-3,12-13H2,1H3,(H,35,45)(H,36,46)(H,47,48).
What are the key properties of 5-fluoro-4-[4-[3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-methoxycarbonylphenoxy]butoxy]-2-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)benzoic acid?
5-fluoro-4-[4-[3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-methoxycarbonylphenoxy]butoxy]-2-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)benzoic acid has a molecular weight of 711.63 g/mol, XLogP of 2.86, 14 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-4-[4-[3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-methoxycarbonylphenoxy]butoxy]-2-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)benzoic acid is sourced from PubChem (CID 167013262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).