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

C31H24FN11O7 — CID 162752383

IUPAC4-[3-[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]propyl]-5-methoxy-2-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)benzoic acid
SMILESCOc1cc(C(=O)O)c(NC(=O)c2ccc3nnnn3n2)cc1CCCc1cc(NC(=O)c2ccc(-n3ccnc3)nn2)c(C(=O)O)cc1F
InChIInChI=1S/C31H24FN11O7/c1-50-25-14-19(31(48)49)24(35-29(45)22-6-8-27-38-40-41-43(27)39-22)12-17(25)4-2-3-16-11-23(18(30(46)47)13-20(16)32)34-28(44)21-5-7-26(37-36-21)42-10-9-33-15-42/h5-15H,2-4H2,1H3,(H,34,44)(H,35,45)(H,46,47)(H,48,49)
InChIKeyPKDFTNXYIKOYAX-UHFFFAOYSA-N
MW681.60 g/mol
LogP2.72
Rot. Bonds12

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

4-[3-[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]propyl]-5-methoxy-2-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)benzoic acid (PubChem CID 162752383) has the molecular formula C31H24FN11O7 and a molecular weight of 681.60 g/mol. Its IUPAC name is 4-[3-[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]propyl]-5-methoxy-2-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)benzoic acid.

Molecular Properties

Compound Name4-[3-[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]propyl]-5-methoxy-2-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)benzoic acid
PubChem CID162752383
Molecular FormulaC31H24FN11O7
Molecular Weight681.60 g/mol
Exact Mass681.18
IUPAC Name4-[3-[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]propyl]-5-methoxy-2-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)benzoic acid
SMILESCOc1cc(C(=O)O)c(NC(=O)c2ccc3nnnn3n2)cc1CCCc1cc(NC(=O)c2ccc(-n3ccnc3)nn2)c(C(=O)O)cc1F
InChIInChI=1S/C31H24FN11O7/c1-50-25-14-19(31(48)49)24(35-29(45)22-6-8-27-38-40-41-43(27)39-22)12-17(25)4-2-3-16-11-23(18(30(46)47)13-20(16)32)34-28(44)21-5-7-26(37-36-21)42-10-9-33-15-42/h5-15H,2-4H2,1H3,(H,34,44)(H,35,45)(H,46,47)(H,48,49)
InChIKeyPKDFTNXYIKOYAX-UHFFFAOYSA-N
XLogP2.72
TPSA241.60 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.60
LogP ≤ 52.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]propyl]-5-methoxy-2-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)benzoic acid?
The IUPAC name of 4-[3-[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]propyl]-5-methoxy-2-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)benzoic acid (CID 162752383) is 4-[3-[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]propyl]-5-methoxy-2-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)benzoic acid.
What is the SMILES notation for 4-[3-[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]propyl]-5-methoxy-2-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)benzoic acid?
The canonical SMILES for 4-[3-[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]propyl]-5-methoxy-2-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)benzoic acid is COc1cc(C(=O)O)c(NC(=O)c2ccc3nnnn3n2)cc1CCCc1cc(NC(=O)c2ccc(-n3ccnc3)nn2)c(C(=O)O)cc1F.
What is the InChIKey of 4-[3-[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]propyl]-5-methoxy-2-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)benzoic acid?
The InChIKey is PKDFTNXYIKOYAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24FN11O7/c1-50-25-14-19(31(48)49)24(35-29(45)22-6-8-27-38-40-41-43(27)39-22)12-17(25)4-2-3-16-11-23(18(30(46)47)13-20(16)32)34-28(44)21-5-7-26(37-36-21)42-10-9-33-15-42/h5-15H,2-4H2,1H3,(H,34,44)(H,35,45)(H,46,47)(H,48,49).
What are the key properties of 4-[3-[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]propyl]-5-methoxy-2-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)benzoic acid?
4-[3-[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]propyl]-5-methoxy-2-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)benzoic acid has a molecular weight of 681.60 g/mol, XLogP of 2.72, 12 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]propyl]-5-methoxy-2-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)benzoic acid is sourced from PubChem (CID 162752383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).