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

C33H22FN11O7 — CID 167013200

IUPAC4-[2-[4-carboxy-2-cyano-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenoxy]ethyl]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid
SMILESN#Cc1cc(C(=O)O)c(NC(=O)c2ccc(-n3ccnc3)nn2)cc1OCCc1cc(NC(=O)c2ccc(-n3ccnc3)nn2)c(C(=O)O)cc1F
InChIInChI=1S/C33H22FN11O7/c34-22-13-21(33(50)51)25(38-30(46)23-1-3-28(42-40-23)44-8-6-36-16-44)12-18(22)5-10-52-27-14-26(20(32(48)49)11-19(27)15-35)39-31(47)24-2-4-29(43-41-24)45-9-7-37-17-45/h1-4,6-9,11-14,16-17H,5,10H2,(H,38,46)(H,39,47)(H,48,49)(H,50,51)
InChIKeyAIDDRVSBKIUYLF-UHFFFAOYSA-N
MW703.61 g/mol
LogP3.17
Rot. Bonds12

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

4-[2-[4-carboxy-2-cyano-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenoxy]ethyl]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid (PubChem CID 167013200) has the molecular formula C33H22FN11O7 and a molecular weight of 703.61 g/mol. Its IUPAC name is 4-[2-[4-carboxy-2-cyano-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenoxy]ethyl]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid.

Molecular Properties

Compound Name4-[2-[4-carboxy-2-cyano-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenoxy]ethyl]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid
PubChem CID167013200
Molecular FormulaC33H22FN11O7
Molecular Weight703.61 g/mol
Exact Mass703.17
IUPAC Name4-[2-[4-carboxy-2-cyano-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenoxy]ethyl]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid
SMILESN#Cc1cc(C(=O)O)c(NC(=O)c2ccc(-n3ccnc3)nn2)cc1OCCc1cc(NC(=O)c2ccc(-n3ccnc3)nn2)c(C(=O)O)cc1F
InChIInChI=1S/C33H22FN11O7/c34-22-13-21(33(50)51)25(38-30(46)23-1-3-28(42-40-23)44-8-6-36-16-44)12-18(22)5-10-52-27-14-26(20(32(48)49)11-19(27)15-35)39-31(47)24-2-4-29(43-41-24)45-9-7-37-17-45/h1-4,6-9,11-14,16-17H,5,10H2,(H,38,46)(H,39,47)(H,48,49)(H,50,51)
InChIKeyAIDDRVSBKIUYLF-UHFFFAOYSA-N
XLogP3.17
TPSA253.02 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.61
LogP ≤ 53.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-carboxy-2-cyano-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenoxy]ethyl]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid?
The IUPAC name of 4-[2-[4-carboxy-2-cyano-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenoxy]ethyl]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid (CID 167013200) is 4-[2-[4-carboxy-2-cyano-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenoxy]ethyl]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid.
What is the SMILES notation for 4-[2-[4-carboxy-2-cyano-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenoxy]ethyl]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid?
The canonical SMILES for 4-[2-[4-carboxy-2-cyano-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenoxy]ethyl]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid is N#Cc1cc(C(=O)O)c(NC(=O)c2ccc(-n3ccnc3)nn2)cc1OCCc1cc(NC(=O)c2ccc(-n3ccnc3)nn2)c(C(=O)O)cc1F.
What is the InChIKey of 4-[2-[4-carboxy-2-cyano-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenoxy]ethyl]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid?
The InChIKey is AIDDRVSBKIUYLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H22FN11O7/c34-22-13-21(33(50)51)25(38-30(46)23-1-3-28(42-40-23)44-8-6-36-16-44)12-18(22)5-10-52-27-14-26(20(32(48)49)11-19(27)15-35)39-31(47)24-2-4-29(43-41-24)45-9-7-37-17-45/h1-4,6-9,11-14,16-17H,5,10H2,(H,38,46)(H,39,47)(H,48,49)(H,50,51).
What are the key properties of 4-[2-[4-carboxy-2-cyano-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenoxy]ethyl]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid?
4-[2-[4-carboxy-2-cyano-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenoxy]ethyl]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid has a molecular weight of 703.61 g/mol, XLogP of 3.17, 12 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-carboxy-2-cyano-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenoxy]ethyl]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid is sourced from PubChem (CID 167013200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).