5-fluoro-4-[2-[2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-methoxycarbonylphenyl]ethoxy]-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid

C33H24F2N10O7 — CID 167013226

IUPAC5-fluoro-4-[2-[2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-methoxycarbonylphenyl]ethoxy]-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid
SMILESCOC(=O)c1cc(F)c(CCOc2cc(NC(=O)c3ccc(-n4ccnc4)nn3)c(C(=O)O)cc2F)cc1NC(=O)c1ccc(-n2ccnc2)nn1
InChIInChI=1S/C33H24F2N10O7/c1-51-33(50)20-14-21(34)18(12-25(20)38-30(46)23-2-4-28(42-40-23)44-9-7-36-16-44)6-11-52-27-15-26(19(32(48)49)13-22(27)35)39-31(47)24-3-5-29(43-41-24)45-10-8-37-17-45/h2-5,7-10,12-17H,6,11H2,1H3,(H,38,46)(H,39,47)(H,48,49)
InChIKeySYQNAAQKHKSUDQ-UHFFFAOYSA-N
MW710.61 g/mol
LogP3.53
Rot. Bonds12

About 5-fluoro-4-[2-[2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-methoxycarbonylphenyl]ethoxy]-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid

5-fluoro-4-[2-[2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-methoxycarbonylphenyl]ethoxy]-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid (PubChem CID 167013226) has the molecular formula C33H24F2N10O7 and a molecular weight of 710.61 g/mol. Its IUPAC name is 5-fluoro-4-[2-[2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-methoxycarbonylphenyl]ethoxy]-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid.

Molecular Properties

Compound Name5-fluoro-4-[2-[2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-methoxycarbonylphenyl]ethoxy]-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid
PubChem CID167013226
Molecular FormulaC33H24F2N10O7
Molecular Weight710.61 g/mol
Exact Mass710.18
IUPAC Name5-fluoro-4-[2-[2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-methoxycarbonylphenyl]ethoxy]-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid
SMILESCOC(=O)c1cc(F)c(CCOc2cc(NC(=O)c3ccc(-n4ccnc4)nn3)c(C(=O)O)cc2F)cc1NC(=O)c1ccc(-n2ccnc2)nn1
InChIInChI=1S/C33H24F2N10O7/c1-51-33(50)20-14-21(34)18(12-25(20)38-30(46)23-2-4-28(42-40-23)44-9-7-36-16-44)6-11-52-27-15-26(19(32(48)49)13-22(27)35)39-31(47)24-3-5-29(43-41-24)45-10-8-37-17-45/h2-5,7-10,12-17H,6,11H2,1H3,(H,38,46)(H,39,47)(H,48,49)
InChIKeySYQNAAQKHKSUDQ-UHFFFAOYSA-N
XLogP3.53
TPSA218.23 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.61
LogP ≤ 53.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Analyze 5-fluoro-4-[2-[2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-methoxycarbonylphenyl]ethoxy]-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]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-[2-[2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-methoxycarbonylphenyl]ethoxy]-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid?
The IUPAC name of 5-fluoro-4-[2-[2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-methoxycarbonylphenyl]ethoxy]-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid (CID 167013226) is 5-fluoro-4-[2-[2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-methoxycarbonylphenyl]ethoxy]-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid.
What is the SMILES notation for 5-fluoro-4-[2-[2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-methoxycarbonylphenyl]ethoxy]-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid?
The canonical SMILES for 5-fluoro-4-[2-[2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-methoxycarbonylphenyl]ethoxy]-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid is COC(=O)c1cc(F)c(CCOc2cc(NC(=O)c3ccc(-n4ccnc4)nn3)c(C(=O)O)cc2F)cc1NC(=O)c1ccc(-n2ccnc2)nn1.
What is the InChIKey of 5-fluoro-4-[2-[2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-methoxycarbonylphenyl]ethoxy]-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid?
The InChIKey is SYQNAAQKHKSUDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H24F2N10O7/c1-51-33(50)20-14-21(34)18(12-25(20)38-30(46)23-2-4-28(42-40-23)44-9-7-36-16-44)6-11-52-27-15-26(19(32(48)49)13-22(27)35)39-31(47)24-3-5-29(43-41-24)45-10-8-37-17-45/h2-5,7-10,12-17H,6,11H2,1H3,(H,38,46)(H,39,47)(H,48,49).
What are the key properties of 5-fluoro-4-[2-[2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-methoxycarbonylphenyl]ethoxy]-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid?
5-fluoro-4-[2-[2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-methoxycarbonylphenyl]ethoxy]-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid has a molecular weight of 710.61 g/mol, XLogP of 3.53, 12 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-4-[2-[2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-methoxycarbonylphenyl]ethoxy]-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid is sourced from PubChem (CID 167013226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).