5-[2-[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]ethyl]-4-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid

C32H22F2N10O6 — CID 167013581

IUPAC5-[2-[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]ethyl]-4-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid
SMILESO=C(Nc1cc(CCc2cc(C(=O)O)c(NC(=O)c3ccc(-n4ccnc4)nn3)cc2F)c(F)cc1C(=O)O)c1ccc(-n2ccnc2)nn1
InChIInChI=1S/C32H22F2N10O6/c33-21-13-20(32(49)50)25(37-29(45)23-3-5-27(41-39-23)43-9-7-35-15-43)12-18(21)2-1-17-11-19(31(47)48)26(14-22(17)34)38-30(46)24-4-6-28(42-40-24)44-10-8-36-16-44/h3-16H,1-2H2,(H,37,45)(H,38,46)(H,47,48)(H,49,50)
InChIKeyIHXPGFDZRNNYEZ-UHFFFAOYSA-N
MW680.59 g/mol
LogP3.60
Rot. Bonds11

About 5-[2-[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]ethyl]-4-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid

5-[2-[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]ethyl]-4-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid (PubChem CID 167013581) has the molecular formula C32H22F2N10O6 and a molecular weight of 680.59 g/mol. Its IUPAC name is 5-[2-[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]ethyl]-4-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid.

Molecular Properties

Compound Name5-[2-[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]ethyl]-4-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid
PubChem CID167013581
Molecular FormulaC32H22F2N10O6
Molecular Weight680.59 g/mol
Exact Mass680.17
IUPAC Name5-[2-[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]ethyl]-4-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid
SMILESO=C(Nc1cc(CCc2cc(C(=O)O)c(NC(=O)c3ccc(-n4ccnc4)nn3)cc2F)c(F)cc1C(=O)O)c1ccc(-n2ccnc2)nn1
InChIInChI=1S/C32H22F2N10O6/c33-21-13-20(32(49)50)25(37-29(45)23-3-5-27(41-39-23)43-9-7-35-15-43)12-18(21)2-1-17-11-19(31(47)48)26(14-22(17)34)38-30(46)24-4-6-28(42-40-24)44-10-8-36-16-44/h3-16H,1-2H2,(H,37,45)(H,38,46)(H,47,48)(H,49,50)
InChIKeyIHXPGFDZRNNYEZ-UHFFFAOYSA-N
XLogP3.60
TPSA220.00 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.59
LogP ≤ 53.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze 5-[2-[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]ethyl]-4-fluoro-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-[2-[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]ethyl]-4-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid?
The IUPAC name of 5-[2-[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]ethyl]-4-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid (CID 167013581) is 5-[2-[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]ethyl]-4-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid.
What is the SMILES notation for 5-[2-[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]ethyl]-4-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid?
The canonical SMILES for 5-[2-[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]ethyl]-4-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid is O=C(Nc1cc(CCc2cc(C(=O)O)c(NC(=O)c3ccc(-n4ccnc4)nn3)cc2F)c(F)cc1C(=O)O)c1ccc(-n2ccnc2)nn1.
What is the InChIKey of 5-[2-[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]ethyl]-4-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid?
The InChIKey is IHXPGFDZRNNYEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H22F2N10O6/c33-21-13-20(32(49)50)25(37-29(45)23-3-5-27(41-39-23)43-9-7-35-15-43)12-18(21)2-1-17-11-19(31(47)48)26(14-22(17)34)38-30(46)24-4-6-28(42-40-24)44-10-8-36-16-44/h3-16H,1-2H2,(H,37,45)(H,38,46)(H,47,48)(H,49,50).
What are the key properties of 5-[2-[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]ethyl]-4-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid?
5-[2-[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]ethyl]-4-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid has a molecular weight of 680.59 g/mol, XLogP of 3.60, 11 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]ethyl]-4-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid is sourced from PubChem (CID 167013581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).