methyl 5-fluoro-4-[3-[2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-methoxycarbonylphenyl]propyl]-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate

C35H28F2N10O6 — CID 167013418

IUPACmethyl 5-fluoro-4-[3-[2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-methoxycarbonylphenyl]propyl]-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate
SMILESCOC(=O)c1cc(F)c(CCCc2cc(NC(=O)c3ccc(-n4ccnc4)nn3)c(C(=O)OC)cc2F)cc1NC(=O)c1ccc(-n2ccnc2)nn1
InChIInChI=1S/C35H28F2N10O6/c1-52-34(50)22-16-24(36)20(14-28(22)40-32(48)26-6-8-30(44-42-26)46-12-10-38-18-46)4-3-5-21-15-29(23(17-25(21)37)35(51)53-2)41-33(49)27-7-9-31(45-43-27)47-13-11-39-19-47/h6-19H,3-5H2,1-2H3,(H,40,48)(H,41,49)
InChIKeyONMYHIMBOOFBFO-UHFFFAOYSA-N
MW722.67 g/mol
LogP4.17
Rot. Bonds12

About methyl 5-fluoro-4-[3-[2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-methoxycarbonylphenyl]propyl]-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate

methyl 5-fluoro-4-[3-[2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-methoxycarbonylphenyl]propyl]-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate (PubChem CID 167013418) has the molecular formula C35H28F2N10O6 and a molecular weight of 722.67 g/mol. Its IUPAC name is methyl 5-fluoro-4-[3-[2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-methoxycarbonylphenyl]propyl]-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 5-fluoro-4-[3-[2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-methoxycarbonylphenyl]propyl]-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate
PubChem CID167013418
Molecular FormulaC35H28F2N10O6
Molecular Weight722.67 g/mol
Exact Mass722.22
IUPAC Namemethyl 5-fluoro-4-[3-[2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-methoxycarbonylphenyl]propyl]-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate
SMILESCOC(=O)c1cc(F)c(CCCc2cc(NC(=O)c3ccc(-n4ccnc4)nn3)c(C(=O)OC)cc2F)cc1NC(=O)c1ccc(-n2ccnc2)nn1
InChIInChI=1S/C35H28F2N10O6/c1-52-34(50)22-16-24(36)20(14-28(22)40-32(48)26-6-8-30(44-42-26)46-12-10-38-18-46)4-3-5-21-15-29(23(17-25(21)37)35(51)53-2)41-33(49)27-7-9-31(45-43-27)47-13-11-39-19-47/h6-19H,3-5H2,1-2H3,(H,40,48)(H,41,49)
InChIKeyONMYHIMBOOFBFO-UHFFFAOYSA-N
XLogP4.17
TPSA198.00 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.67
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Analyze methyl 5-fluoro-4-[3-[2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-methoxycarbonylphenyl]propyl]-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 5-fluoro-4-[3-[2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-methoxycarbonylphenyl]propyl]-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate?
The IUPAC name of methyl 5-fluoro-4-[3-[2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-methoxycarbonylphenyl]propyl]-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate (CID 167013418) is methyl 5-fluoro-4-[3-[2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-methoxycarbonylphenyl]propyl]-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate.
What is the SMILES notation for methyl 5-fluoro-4-[3-[2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-methoxycarbonylphenyl]propyl]-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate?
The canonical SMILES for methyl 5-fluoro-4-[3-[2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-methoxycarbonylphenyl]propyl]-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate is COC(=O)c1cc(F)c(CCCc2cc(NC(=O)c3ccc(-n4ccnc4)nn3)c(C(=O)OC)cc2F)cc1NC(=O)c1ccc(-n2ccnc2)nn1.
What is the InChIKey of methyl 5-fluoro-4-[3-[2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-methoxycarbonylphenyl]propyl]-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate?
The InChIKey is ONMYHIMBOOFBFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H28F2N10O6/c1-52-34(50)22-16-24(36)20(14-28(22)40-32(48)26-6-8-30(44-42-26)46-12-10-38-18-46)4-3-5-21-15-29(23(17-25(21)37)35(51)53-2)41-33(49)27-7-9-31(45-43-27)47-13-11-39-19-47/h6-19H,3-5H2,1-2H3,(H,40,48)(H,41,49).
What are the key properties of methyl 5-fluoro-4-[3-[2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-methoxycarbonylphenyl]propyl]-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate?
methyl 5-fluoro-4-[3-[2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-methoxycarbonylphenyl]propyl]-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate has a molecular weight of 722.67 g/mol, XLogP of 4.17, 12 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-fluoro-4-[3-[2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-methoxycarbonylphenyl]propyl]-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate is sourced from PubChem (CID 167013418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).