4-[3-[4-ethoxycarbonyl-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]propyl]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid

C35H28F2N10O6 — CID 162752313

IUPAC4-[3-[4-ethoxycarbonyl-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]propyl]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid
SMILESCCOC(=O)c1cc(F)c(CCCc2cc(NC(=O)c3ccc(-n4ccnc4)nn3)c(C(=O)O)cc2F)cc1NC(=O)c1ccc(-n2ccnc2)nn1
InChIInChI=1S/C35H28F2N10O6/c1-2-53-35(52)23-17-25(37)21(15-29(23)41-33(49)27-7-9-31(45-43-27)47-13-11-39-19-47)5-3-4-20-14-28(22(34(50)51)16-24(20)36)40-32(48)26-6-8-30(44-42-26)46-12-10-38-18-46/h6-19H,2-5H2,1H3,(H,40,48)(H,41,49)(H,50,51)
InChIKeyURMGHLLCEGTWDB-UHFFFAOYSA-N
MW722.67 g/mol
LogP4.47
Rot. Bonds13

About 4-[3-[4-ethoxycarbonyl-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]propyl]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid

4-[3-[4-ethoxycarbonyl-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]propyl]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid (PubChem CID 162752313) has the molecular formula C35H28F2N10O6 and a molecular weight of 722.67 g/mol. Its IUPAC name is 4-[3-[4-ethoxycarbonyl-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]propyl]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid.

Molecular Properties

Compound Name4-[3-[4-ethoxycarbonyl-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]propyl]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid
PubChem CID162752313
Molecular FormulaC35H28F2N10O6
Molecular Weight722.67 g/mol
Exact Mass722.22
IUPAC Name4-[3-[4-ethoxycarbonyl-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]propyl]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid
SMILESCCOC(=O)c1cc(F)c(CCCc2cc(NC(=O)c3ccc(-n4ccnc4)nn3)c(C(=O)O)cc2F)cc1NC(=O)c1ccc(-n2ccnc2)nn1
InChIInChI=1S/C35H28F2N10O6/c1-2-53-35(52)23-17-25(37)21(15-29(23)41-33(49)27-7-9-31(45-43-27)47-13-11-39-19-47)5-3-4-20-14-28(22(34(50)51)16-24(20)36)40-32(48)26-6-8-30(44-42-26)46-12-10-38-18-46/h6-19H,2-5H2,1H3,(H,40,48)(H,41,49)(H,50,51)
InChIKeyURMGHLLCEGTWDB-UHFFFAOYSA-N
XLogP4.47
TPSA209.00 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.67
LogP ≤ 54.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Analyze 4-[3-[4-ethoxycarbonyl-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]propyl]-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-[3-[4-ethoxycarbonyl-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]propyl]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid?
The IUPAC name of 4-[3-[4-ethoxycarbonyl-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]propyl]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid (CID 162752313) is 4-[3-[4-ethoxycarbonyl-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]propyl]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid.
What is the SMILES notation for 4-[3-[4-ethoxycarbonyl-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]propyl]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid?
The canonical SMILES for 4-[3-[4-ethoxycarbonyl-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]propyl]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid is CCOC(=O)c1cc(F)c(CCCc2cc(NC(=O)c3ccc(-n4ccnc4)nn3)c(C(=O)O)cc2F)cc1NC(=O)c1ccc(-n2ccnc2)nn1.
What is the InChIKey of 4-[3-[4-ethoxycarbonyl-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]propyl]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid?
The InChIKey is URMGHLLCEGTWDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H28F2N10O6/c1-2-53-35(52)23-17-25(37)21(15-29(23)41-33(49)27-7-9-31(45-43-27)47-13-11-39-19-47)5-3-4-20-14-28(22(34(50)51)16-24(20)36)40-32(48)26-6-8-30(44-42-26)46-12-10-38-18-46/h6-19H,2-5H2,1H3,(H,40,48)(H,41,49)(H,50,51).
What are the key properties of 4-[3-[4-ethoxycarbonyl-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]propyl]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid?
4-[3-[4-ethoxycarbonyl-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]propyl]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid has a molecular weight of 722.67 g/mol, XLogP of 4.47, 13 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-ethoxycarbonyl-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]propyl]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid is sourced from PubChem (CID 162752313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).