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

C30H21F2N11O6 — CID 167013236

IUPAC5-[3-[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]propyl]-4-fluoro-2-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)benzoic acid
SMILESO=C(Nc1cc(CCCc2cc(C(=O)O)c(NC(=O)c3ccc4nnnn4n3)cc2F)c(F)cc1C(=O)O)c1ccc(-n2ccnc2)nn1
InChIInChI=1S/C30H21F2N11O6/c31-19-12-18(30(48)49)23(34-27(44)21-4-6-25(37-36-21)42-9-8-33-14-42)11-16(19)3-1-2-15-10-17(29(46)47)24(13-20(15)32)35-28(45)22-5-7-26-38-40-41-43(26)39-22/h4-14H,1-3H2,(H,34,44)(H,35,45)(H,46,47)(H,48,49)
InChIKeyZVKHNJGIKMZOJX-UHFFFAOYSA-N
MW669.57 g/mol
LogP2.85
Rot. Bonds11

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

5-[3-[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]propyl]-4-fluoro-2-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)benzoic acid (PubChem CID 167013236) has the molecular formula C30H21F2N11O6 and a molecular weight of 669.57 g/mol. Its IUPAC name is 5-[3-[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]propyl]-4-fluoro-2-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)benzoic acid.

Molecular Properties

Compound Name5-[3-[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]propyl]-4-fluoro-2-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)benzoic acid
PubChem CID167013236
Molecular FormulaC30H21F2N11O6
Molecular Weight669.57 g/mol
Exact Mass669.16
IUPAC Name5-[3-[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]propyl]-4-fluoro-2-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)benzoic acid
SMILESO=C(Nc1cc(CCCc2cc(C(=O)O)c(NC(=O)c3ccc4nnnn4n3)cc2F)c(F)cc1C(=O)O)c1ccc(-n2ccnc2)nn1
InChIInChI=1S/C30H21F2N11O6/c31-19-12-18(30(48)49)23(34-27(44)21-4-6-25(37-36-21)42-9-8-33-14-42)11-16(19)3-1-2-15-10-17(29(46)47)24(13-20(15)32)35-28(45)22-5-7-26-38-40-41-43(26)39-22/h4-14H,1-3H2,(H,34,44)(H,35,45)(H,46,47)(H,48,49)
InChIKeyZVKHNJGIKMZOJX-UHFFFAOYSA-N
XLogP2.85
TPSA232.37 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.57
LogP ≤ 52.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]propyl]-4-fluoro-2-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)benzoic acid?
The IUPAC name of 5-[3-[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]propyl]-4-fluoro-2-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)benzoic acid (CID 167013236) is 5-[3-[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]propyl]-4-fluoro-2-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)benzoic acid.
What is the SMILES notation for 5-[3-[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]propyl]-4-fluoro-2-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)benzoic acid?
The canonical SMILES for 5-[3-[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]propyl]-4-fluoro-2-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)benzoic acid is O=C(Nc1cc(CCCc2cc(C(=O)O)c(NC(=O)c3ccc4nnnn4n3)cc2F)c(F)cc1C(=O)O)c1ccc(-n2ccnc2)nn1.
What is the InChIKey of 5-[3-[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]propyl]-4-fluoro-2-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)benzoic acid?
The InChIKey is ZVKHNJGIKMZOJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H21F2N11O6/c31-19-12-18(30(48)49)23(34-27(44)21-4-6-25(37-36-21)42-9-8-33-14-42)11-16(19)3-1-2-15-10-17(29(46)47)24(13-20(15)32)35-28(45)22-5-7-26-38-40-41-43(26)39-22/h4-14H,1-3H2,(H,34,44)(H,35,45)(H,46,47)(H,48,49).
What are the key properties of 5-[3-[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]propyl]-4-fluoro-2-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)benzoic acid?
5-[3-[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]propyl]-4-fluoro-2-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)benzoic acid has a molecular weight of 669.57 g/mol, XLogP of 2.85, 11 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]propyl]-4-fluoro-2-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)benzoic acid is sourced from PubChem (CID 167013236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).