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

C34H26ClN9O8 — CID 167013398

IUPAC5-[2-[4-carboxy-2-methoxy-5-[(6-pyrrol-1-ylpyridazine-3-carbonyl)amino]phenoxy]ethyl]-4-chloro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid
SMILESCOc1cc(C(=O)O)c(NC(=O)c2ccc(-n3cccc3)nn2)cc1OCCc1cc(C(=O)O)c(NC(=O)c2ccc(-n3ccnc3)nn2)cc1Cl
InChIInChI=1S/C34H26ClN9O8/c1-51-27-15-21(34(49)50)26(38-32(46)23-4-6-29(41-39-23)43-10-2-3-11-43)17-28(27)52-13-8-19-14-20(33(47)48)25(16-22(19)35)37-31(45)24-5-7-30(42-40-24)44-12-9-36-18-44/h2-7,9-12,14-18H,8,13H2,1H3,(H,37,45)(H,38,46)(H,47,48)(H,49,50)
InChIKeyYNNZSDPJTXCGFB-UHFFFAOYSA-N
MW724.09 g/mol
LogP4.43
Rot. Bonds13

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

5-[2-[4-carboxy-2-methoxy-5-[(6-pyrrol-1-ylpyridazine-3-carbonyl)amino]phenoxy]ethyl]-4-chloro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid (PubChem CID 167013398) has the molecular formula C34H26ClN9O8 and a molecular weight of 724.09 g/mol. Its IUPAC name is 5-[2-[4-carboxy-2-methoxy-5-[(6-pyrrol-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-methoxy-5-[(6-pyrrol-1-ylpyridazine-3-carbonyl)amino]phenoxy]ethyl]-4-chloro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid
PubChem CID167013398
Molecular FormulaC34H26ClN9O8
Molecular Weight724.09 g/mol
Exact Mass723.16
IUPAC Name5-[2-[4-carboxy-2-methoxy-5-[(6-pyrrol-1-ylpyridazine-3-carbonyl)amino]phenoxy]ethyl]-4-chloro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid
SMILESCOc1cc(C(=O)O)c(NC(=O)c2ccc(-n3cccc3)nn2)cc1OCCc1cc(C(=O)O)c(NC(=O)c2ccc(-n3ccnc3)nn2)cc1Cl
InChIInChI=1S/C34H26ClN9O8/c1-51-27-15-21(34(49)50)26(38-32(46)23-4-6-29(41-39-23)43-10-2-3-11-43)17-28(27)52-13-8-19-14-20(33(47)48)25(16-22(19)35)37-31(45)24-5-7-30(42-40-24)44-12-9-36-18-44/h2-7,9-12,14-18H,8,13H2,1H3,(H,37,45)(H,38,46)(H,47,48)(H,49,50)
InChIKeyYNNZSDPJTXCGFB-UHFFFAOYSA-N
XLogP4.43
TPSA225.57 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.09
LogP ≤ 54.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Analyze 5-[2-[4-carboxy-2-methoxy-5-[(6-pyrrol-1-ylpyridazine-3-carbonyl)amino]phenoxy]ethyl]-4-chloro-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 5-[2-[4-carboxy-2-methoxy-5-[(6-pyrrol-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-methoxy-5-[(6-pyrrol-1-ylpyridazine-3-carbonyl)amino]phenoxy]ethyl]-4-chloro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid (CID 167013398) is 5-[2-[4-carboxy-2-methoxy-5-[(6-pyrrol-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-methoxy-5-[(6-pyrrol-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-methoxy-5-[(6-pyrrol-1-ylpyridazine-3-carbonyl)amino]phenoxy]ethyl]-4-chloro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid is COc1cc(C(=O)O)c(NC(=O)c2ccc(-n3cccc3)nn2)cc1OCCc1cc(C(=O)O)c(NC(=O)c2ccc(-n3ccnc3)nn2)cc1Cl.
What is the InChIKey of 5-[2-[4-carboxy-2-methoxy-5-[(6-pyrrol-1-ylpyridazine-3-carbonyl)amino]phenoxy]ethyl]-4-chloro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid?
The InChIKey is YNNZSDPJTXCGFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H26ClN9O8/c1-51-27-15-21(34(49)50)26(38-32(46)23-4-6-29(41-39-23)43-10-2-3-11-43)17-28(27)52-13-8-19-14-20(33(47)48)25(16-22(19)35)37-31(45)24-5-7-30(42-40-24)44-12-9-36-18-44/h2-7,9-12,14-18H,8,13H2,1H3,(H,37,45)(H,38,46)(H,47,48)(H,49,50).
What are the key properties of 5-[2-[4-carboxy-2-methoxy-5-[(6-pyrrol-1-ylpyridazine-3-carbonyl)amino]phenoxy]ethyl]-4-chloro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid?
5-[2-[4-carboxy-2-methoxy-5-[(6-pyrrol-1-ylpyridazine-3-carbonyl)amino]phenoxy]ethyl]-4-chloro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid has a molecular weight of 724.09 g/mol, XLogP of 4.43, 13 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-methoxy-5-[(6-pyrrol-1-ylpyridazine-3-carbonyl)amino]phenoxy]ethyl]-4-chloro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid is sourced from PubChem (CID 167013398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).