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

C32H22ClFN10O7 — CID 167013454

IUPAC5-[2-[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenoxy]ethyl]-4-chloro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid
SMILESO=C(Nc1cc(OCCc2cc(C(=O)O)c(NC(=O)c3ccc(-n4ccnc4)nn3)cc2Cl)c(F)cc1C(=O)O)c1ccc(-n2ccnc2)nn1
InChIInChI=1S/C32H22ClFN10O7/c33-20-13-24(37-29(45)22-1-3-27(41-39-22)43-8-6-35-15-43)18(31(47)48)11-17(20)5-10-51-26-14-25(19(32(49)50)12-21(26)34)38-30(46)23-2-4-28(42-40-23)44-9-7-36-16-44/h1-4,6-9,11-16H,5,10H2,(H,37,45)(H,38,46)(H,47,48)(H,49,50)
InChIKeyBFOFHCPJEMGRGE-UHFFFAOYSA-N
MW713.04 g/mol
LogP3.95
Rot. Bonds12

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

5-[2-[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenoxy]ethyl]-4-chloro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid (PubChem CID 167013454) has the molecular formula C32H22ClFN10O7 and a molecular weight of 713.04 g/mol. Its IUPAC name is 5-[2-[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenoxy]ethyl]-4-chloro-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]phenoxy]ethyl]-4-chloro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid
PubChem CID167013454
Molecular FormulaC32H22ClFN10O7
Molecular Weight713.04 g/mol
Exact Mass712.13
IUPAC Name5-[2-[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenoxy]ethyl]-4-chloro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid
SMILESO=C(Nc1cc(OCCc2cc(C(=O)O)c(NC(=O)c3ccc(-n4ccnc4)nn3)cc2Cl)c(F)cc1C(=O)O)c1ccc(-n2ccnc2)nn1
InChIInChI=1S/C32H22ClFN10O7/c33-20-13-24(37-29(45)22-1-3-27(41-39-22)43-8-6-35-15-43)18(31(47)48)11-17(20)5-10-51-26-14-25(19(32(49)50)12-21(26)34)38-30(46)23-2-4-28(42-40-23)44-9-7-36-16-44/h1-4,6-9,11-16H,5,10H2,(H,37,45)(H,38,46)(H,47,48)(H,49,50)
InChIKeyBFOFHCPJEMGRGE-UHFFFAOYSA-N
XLogP3.95
TPSA229.23 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.04
LogP ≤ 53.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenoxy]ethyl]-4-chloro-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]phenoxy]ethyl]-4-chloro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid (CID 167013454) is 5-[2-[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenoxy]ethyl]-4-chloro-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]phenoxy]ethyl]-4-chloro-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]phenoxy]ethyl]-4-chloro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid is O=C(Nc1cc(OCCc2cc(C(=O)O)c(NC(=O)c3ccc(-n4ccnc4)nn3)cc2Cl)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]phenoxy]ethyl]-4-chloro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid?
The InChIKey is BFOFHCPJEMGRGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H22ClFN10O7/c33-20-13-24(37-29(45)22-1-3-27(41-39-22)43-8-6-35-15-43)18(31(47)48)11-17(20)5-10-51-26-14-25(19(32(49)50)12-21(26)34)38-30(46)23-2-4-28(42-40-23)44-9-7-36-16-44/h1-4,6-9,11-16H,5,10H2,(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]phenoxy]ethyl]-4-chloro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid?
5-[2-[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenoxy]ethyl]-4-chloro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid has a molecular weight of 713.04 g/mol, XLogP of 3.95, 12 rotatable bonds, 4 hydrogen bond donors, and 13 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]phenoxy]ethyl]-4-chloro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid is sourced from PubChem (CID 167013454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).