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

C33H25FN10O8 — CID 167013214

IUPAC4-[2-[5-carboxy-4-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-2-methoxyphenoxy]ethyl]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid
SMILESCOc1cc(NC(=O)c2ccc(-n3ccnc3)nn2)c(C(=O)O)cc1OCCc1cc(NC(=O)c2ccc(-n3ccnc3)nn2)c(C(=O)O)cc1F
InChIInChI=1S/C33H25FN10O8/c1-51-26-15-25(38-31(46)23-3-5-29(42-40-23)44-10-8-36-17-44)20(33(49)50)14-27(26)52-11-6-18-12-24(19(32(47)48)13-21(18)34)37-30(45)22-2-4-28(41-39-22)43-9-7-35-16-43/h2-5,7-10,12-17H,6,11H2,1H3,(H,37,45)(H,38,46)(H,47,48)(H,49,50)
InChIKeyFBYYYGRRKSSTSN-UHFFFAOYSA-N
MW708.62 g/mol
LogP3.31
Rot. Bonds13

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

4-[2-[5-carboxy-4-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-2-methoxyphenoxy]ethyl]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid (PubChem CID 167013214) has the molecular formula C33H25FN10O8 and a molecular weight of 708.62 g/mol. Its IUPAC name is 4-[2-[5-carboxy-4-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-2-methoxyphenoxy]ethyl]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid.

Molecular Properties

Compound Name4-[2-[5-carboxy-4-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-2-methoxyphenoxy]ethyl]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid
PubChem CID167013214
Molecular FormulaC33H25FN10O8
Molecular Weight708.62 g/mol
Exact Mass708.18
IUPAC Name4-[2-[5-carboxy-4-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-2-methoxyphenoxy]ethyl]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid
SMILESCOc1cc(NC(=O)c2ccc(-n3ccnc3)nn2)c(C(=O)O)cc1OCCc1cc(NC(=O)c2ccc(-n3ccnc3)nn2)c(C(=O)O)cc1F
InChIInChI=1S/C33H25FN10O8/c1-51-26-15-25(38-31(46)23-3-5-29(42-40-23)44-10-8-36-17-44)20(33(49)50)14-27(26)52-11-6-18-12-24(19(32(47)48)13-21(18)34)37-30(45)22-2-4-28(41-39-22)43-9-7-35-16-43/h2-5,7-10,12-17H,6,11H2,1H3,(H,37,45)(H,38,46)(H,47,48)(H,49,50)
InChIKeyFBYYYGRRKSSTSN-UHFFFAOYSA-N
XLogP3.31
TPSA238.46 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.62
LogP ≤ 53.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[5-carboxy-4-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-2-methoxyphenoxy]ethyl]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid?
The IUPAC name of 4-[2-[5-carboxy-4-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-2-methoxyphenoxy]ethyl]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid (CID 167013214) is 4-[2-[5-carboxy-4-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-2-methoxyphenoxy]ethyl]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid.
What is the SMILES notation for 4-[2-[5-carboxy-4-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-2-methoxyphenoxy]ethyl]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid?
The canonical SMILES for 4-[2-[5-carboxy-4-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-2-methoxyphenoxy]ethyl]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid is COc1cc(NC(=O)c2ccc(-n3ccnc3)nn2)c(C(=O)O)cc1OCCc1cc(NC(=O)c2ccc(-n3ccnc3)nn2)c(C(=O)O)cc1F.
What is the InChIKey of 4-[2-[5-carboxy-4-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-2-methoxyphenoxy]ethyl]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid?
The InChIKey is FBYYYGRRKSSTSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H25FN10O8/c1-51-26-15-25(38-31(46)23-3-5-29(42-40-23)44-10-8-36-17-44)20(33(49)50)14-27(26)52-11-6-18-12-24(19(32(47)48)13-21(18)34)37-30(45)22-2-4-28(41-39-22)43-9-7-35-16-43/h2-5,7-10,12-17H,6,11H2,1H3,(H,37,45)(H,38,46)(H,47,48)(H,49,50).
What are the key properties of 4-[2-[5-carboxy-4-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-2-methoxyphenoxy]ethyl]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid?
4-[2-[5-carboxy-4-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-2-methoxyphenoxy]ethyl]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid has a molecular weight of 708.62 g/mol, XLogP of 3.31, 13 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[5-carboxy-4-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-2-methoxyphenoxy]ethyl]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid is sourced from PubChem (CID 167013214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).