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

C31H24FN11O8 — CID 167013444

IUPAC4-[4-[4-carboxy-3-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)phenoxy]butoxy]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid
SMILESO=C(Nc1cc(OCCCCOc2ccc(C(=O)O)c(NC(=O)c3ccc4nnnn4n3)c2)c(F)cc1C(=O)O)c1ccc(-n2ccnc2)nn1
InChIInChI=1S/C31H24FN11O8/c32-20-14-19(31(48)49)24(35-28(44)21-5-7-26(37-36-21)42-10-9-33-16-42)15-25(20)51-12-2-1-11-50-17-3-4-18(30(46)47)23(13-17)34-29(45)22-6-8-27-38-40-41-43(27)39-22/h3-10,13-16H,1-2,11-12H2,(H,34,45)(H,35,44)(H,46,47)(H,48,49)
InChIKeyGWVOWINKYIRPLK-UHFFFAOYSA-N
MW697.60 g/mol
LogP2.77
Rot. Bonds14

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

4-[4-[4-carboxy-3-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)phenoxy]butoxy]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid (PubChem CID 167013444) has the molecular formula C31H24FN11O8 and a molecular weight of 697.60 g/mol. Its IUPAC name is 4-[4-[4-carboxy-3-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)phenoxy]butoxy]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid.

Molecular Properties

Compound Name4-[4-[4-carboxy-3-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)phenoxy]butoxy]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid
PubChem CID167013444
Molecular FormulaC31H24FN11O8
Molecular Weight697.60 g/mol
Exact Mass697.18
IUPAC Name4-[4-[4-carboxy-3-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)phenoxy]butoxy]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid
SMILESO=C(Nc1cc(OCCCCOc2ccc(C(=O)O)c(NC(=O)c3ccc4nnnn4n3)c2)c(F)cc1C(=O)O)c1ccc(-n2ccnc2)nn1
InChIInChI=1S/C31H24FN11O8/c32-20-14-19(31(48)49)24(35-28(44)21-5-7-26(37-36-21)42-10-9-33-16-42)15-25(20)51-12-2-1-11-50-17-3-4-18(30(46)47)23(13-17)34-29(45)22-6-8-27-38-40-41-43(27)39-22/h3-10,13-16H,1-2,11-12H2,(H,34,45)(H,35,44)(H,46,47)(H,48,49)
InChIKeyGWVOWINKYIRPLK-UHFFFAOYSA-N
XLogP2.77
TPSA250.83 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds14
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.60
LogP ≤ 52.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

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-3-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)phenoxy]butoxy]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid?
The IUPAC name of 4-[4-[4-carboxy-3-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)phenoxy]butoxy]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid (CID 167013444) is 4-[4-[4-carboxy-3-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)phenoxy]butoxy]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid.
What is the SMILES notation for 4-[4-[4-carboxy-3-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)phenoxy]butoxy]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid?
The canonical SMILES for 4-[4-[4-carboxy-3-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)phenoxy]butoxy]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid is O=C(Nc1cc(OCCCCOc2ccc(C(=O)O)c(NC(=O)c3ccc4nnnn4n3)c2)c(F)cc1C(=O)O)c1ccc(-n2ccnc2)nn1.
What is the InChIKey of 4-[4-[4-carboxy-3-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)phenoxy]butoxy]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid?
The InChIKey is GWVOWINKYIRPLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24FN11O8/c32-20-14-19(31(48)49)24(35-28(44)21-5-7-26(37-36-21)42-10-9-33-16-42)15-25(20)51-12-2-1-11-50-17-3-4-18(30(46)47)23(13-17)34-29(45)22-6-8-27-38-40-41-43(27)39-22/h3-10,13-16H,1-2,11-12H2,(H,34,45)(H,35,44)(H,46,47)(H,48,49).
What are the key properties of 4-[4-[4-carboxy-3-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)phenoxy]butoxy]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid?
4-[4-[4-carboxy-3-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)phenoxy]butoxy]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid has a molecular weight of 697.60 g/mol, XLogP of 2.77, 14 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-carboxy-3-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)phenoxy]butoxy]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid is sourced from PubChem (CID 167013444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).