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

C32H22F2N10O8 — CID 167013412

IUPAC5-[2-[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenoxy]ethoxy]-4-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid
SMILESO=C(Nc1cc(OCCOc2cc(C(=O)O)c(NC(=O)c3ccc(-n4ccnc4)nn3)cc2F)c(F)cc1C(=O)O)c1ccc(-n2ccnc2)nn1
InChIInChI=1S/C32H22F2N10O8/c33-19-11-17(31(47)48)24(38-30(46)22-2-4-28(42-40-22)44-8-6-36-16-44)14-26(19)52-10-9-51-25-12-18(32(49)50)23(13-20(25)34)37-29(45)21-1-3-27(41-39-21)43-7-5-35-15-43/h1-8,11-16H,9-10H2,(H,37,45)(H,38,46)(H,47,48)(H,49,50)
InChIKeySJHNPDXAQVWNRF-UHFFFAOYSA-N
MW712.59 g/mol
LogP3.28
Rot. Bonds13

About 5-[2-[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenoxy]ethoxy]-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]phenoxy]ethoxy]-4-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid (PubChem CID 167013412) has the molecular formula C32H22F2N10O8 and a molecular weight of 712.59 g/mol. Its IUPAC name is 5-[2-[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenoxy]ethoxy]-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]phenoxy]ethoxy]-4-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid
PubChem CID167013412
Molecular FormulaC32H22F2N10O8
Molecular Weight712.59 g/mol
Exact Mass712.16
IUPAC Name5-[2-[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenoxy]ethoxy]-4-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid
SMILESO=C(Nc1cc(OCCOc2cc(C(=O)O)c(NC(=O)c3ccc(-n4ccnc4)nn3)cc2F)c(F)cc1C(=O)O)c1ccc(-n2ccnc2)nn1
InChIInChI=1S/C32H22F2N10O8/c33-19-11-17(31(47)48)24(38-30(46)22-2-4-28(42-40-22)44-8-6-36-16-44)14-26(19)52-10-9-51-25-12-18(32(49)50)23(13-20(25)34)37-29(45)21-1-3-27(41-39-21)43-7-5-35-15-43/h1-8,11-16H,9-10H2,(H,37,45)(H,38,46)(H,47,48)(H,49,50)
InChIKeySJHNPDXAQVWNRF-UHFFFAOYSA-N
XLogP3.28
TPSA238.46 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.59
LogP ≤ 53.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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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]ethoxy]-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]phenoxy]ethoxy]-4-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid (CID 167013412) is 5-[2-[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenoxy]ethoxy]-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]phenoxy]ethoxy]-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]phenoxy]ethoxy]-4-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid is O=C(Nc1cc(OCCOc2cc(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]phenoxy]ethoxy]-4-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid?
The InChIKey is SJHNPDXAQVWNRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H22F2N10O8/c33-19-11-17(31(47)48)24(38-30(46)22-2-4-28(42-40-22)44-8-6-36-16-44)14-26(19)52-10-9-51-25-12-18(32(49)50)23(13-20(25)34)37-29(45)21-1-3-27(41-39-21)43-7-5-35-15-43/h1-8,11-16H,9-10H2,(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]ethoxy]-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]phenoxy]ethoxy]-4-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid has a molecular weight of 712.59 g/mol, XLogP of 3.28, 13 rotatable bonds, 4 hydrogen bond donors, and 14 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]ethoxy]-4-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid is sourced from PubChem (CID 167013412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).