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

C31H24FN11O6 — CID 162752048

IUPAC5-fluoro-4-[3-[3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-methoxycarbonylphenyl]propyl]-2-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)benzoic acid
SMILESCOC(=O)c1ccc(CCCc2cc(NC(=O)c3ccc4nnnn4n3)c(C(=O)O)cc2F)cc1NC(=O)c1ccc(-n2ccnc2)nn1
InChIInChI=1S/C31H24FN11O6/c1-49-31(48)19-6-5-17(13-24(19)34-28(44)22-7-9-26(37-36-22)42-12-11-33-16-42)3-2-4-18-14-25(20(30(46)47)15-21(18)32)35-29(45)23-8-10-27-38-40-41-43(27)39-23/h5-16H,2-4H2,1H3,(H,34,44)(H,35,45)(H,46,47)
InChIKeyNOBUWAUBEXJXOJ-UHFFFAOYSA-N
MW665.60 g/mol
LogP2.80
Rot. Bonds11

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

5-fluoro-4-[3-[3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-methoxycarbonylphenyl]propyl]-2-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)benzoic acid (PubChem CID 162752048) has the molecular formula C31H24FN11O6 and a molecular weight of 665.60 g/mol. Its IUPAC name is 5-fluoro-4-[3-[3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-methoxycarbonylphenyl]propyl]-2-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)benzoic acid.

Molecular Properties

Compound Name5-fluoro-4-[3-[3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-methoxycarbonylphenyl]propyl]-2-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)benzoic acid
PubChem CID162752048
Molecular FormulaC31H24FN11O6
Molecular Weight665.60 g/mol
Exact Mass665.19
IUPAC Name5-fluoro-4-[3-[3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-methoxycarbonylphenyl]propyl]-2-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)benzoic acid
SMILESCOC(=O)c1ccc(CCCc2cc(NC(=O)c3ccc4nnnn4n3)c(C(=O)O)cc2F)cc1NC(=O)c1ccc(-n2ccnc2)nn1
InChIInChI=1S/C31H24FN11O6/c1-49-31(48)19-6-5-17(13-24(19)34-28(44)22-7-9-26(37-36-22)42-12-11-33-16-42)3-2-4-18-14-25(20(30(46)47)15-21(18)32)35-29(45)23-8-10-27-38-40-41-43(27)39-23/h5-16H,2-4H2,1H3,(H,34,44)(H,35,45)(H,46,47)
InChIKeyNOBUWAUBEXJXOJ-UHFFFAOYSA-N
XLogP2.80
TPSA221.37 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.60
LogP ≤ 52.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-4-[3-[3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-methoxycarbonylphenyl]propyl]-2-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)benzoic acid?
The IUPAC name of 5-fluoro-4-[3-[3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-methoxycarbonylphenyl]propyl]-2-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)benzoic acid (CID 162752048) is 5-fluoro-4-[3-[3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-methoxycarbonylphenyl]propyl]-2-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)benzoic acid.
What is the SMILES notation for 5-fluoro-4-[3-[3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-methoxycarbonylphenyl]propyl]-2-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)benzoic acid?
The canonical SMILES for 5-fluoro-4-[3-[3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-methoxycarbonylphenyl]propyl]-2-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)benzoic acid is COC(=O)c1ccc(CCCc2cc(NC(=O)c3ccc4nnnn4n3)c(C(=O)O)cc2F)cc1NC(=O)c1ccc(-n2ccnc2)nn1.
What is the InChIKey of 5-fluoro-4-[3-[3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-methoxycarbonylphenyl]propyl]-2-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)benzoic acid?
The InChIKey is NOBUWAUBEXJXOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24FN11O6/c1-49-31(48)19-6-5-17(13-24(19)34-28(44)22-7-9-26(37-36-22)42-12-11-33-16-42)3-2-4-18-14-25(20(30(46)47)15-21(18)32)35-29(45)23-8-10-27-38-40-41-43(27)39-23/h5-16H,2-4H2,1H3,(H,34,44)(H,35,45)(H,46,47).
What are the key properties of 5-fluoro-4-[3-[3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-methoxycarbonylphenyl]propyl]-2-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)benzoic acid?
5-fluoro-4-[3-[3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-methoxycarbonylphenyl]propyl]-2-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)benzoic acid has a molecular weight of 665.60 g/mol, XLogP of 2.80, 11 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-4-[3-[3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-methoxycarbonylphenyl]propyl]-2-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)benzoic acid is sourced from PubChem (CID 162752048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).