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

C17H11FN6O3 — CID 158120869

IUPACmethyl 5-cyano-3-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate
SMILESCOC(=O)c1cc(C#N)cc(F)c1NC(=O)c1ccc(-n2ccnc2)nn1
InChIInChI=1S/C17H11FN6O3/c1-27-17(26)11-6-10(8-19)7-12(18)15(11)21-16(25)13-2-3-14(23-22-13)24-5-4-20-9-24/h2-7,9H,1H3,(H,21,25)
InChIKeyJFEYKZNSIMVTKG-UHFFFAOYSA-N
MW366.31 g/mol
LogP1.71
Rot. Bonds4

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

methyl 5-cyano-3-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate (PubChem CID 158120869) has the molecular formula C17H11FN6O3 and a molecular weight of 366.31 g/mol. Its IUPAC name is methyl 5-cyano-3-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 5-cyano-3-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate
PubChem CID158120869
Molecular FormulaC17H11FN6O3
Molecular Weight366.31 g/mol
Exact Mass366.09
IUPAC Namemethyl 5-cyano-3-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate
SMILESCOC(=O)c1cc(C#N)cc(F)c1NC(=O)c1ccc(-n2ccnc2)nn1
InChIInChI=1S/C17H11FN6O3/c1-27-17(26)11-6-10(8-19)7-12(18)15(11)21-16(25)13-2-3-14(23-22-13)24-5-4-20-9-24/h2-7,9H,1H3,(H,21,25)
InChIKeyJFEYKZNSIMVTKG-UHFFFAOYSA-N
XLogP1.71
TPSA122.79 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.31
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

methyl 3-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate
CID 156578941
methyl 4-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate
CID 156578854
methyl 5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-methoxybenzoate
CID 139434633
methyl 3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]pyridine-4-carboxylate
CID 156578747
N-(3-fluoro-4-methylphenyl)-6-imidazol-1-ylpyridazine-3-carboxamide
CID 121114084
4-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-methoxybenzoic acid
CID 156578791
2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-[3-[3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-methoxycarbonylphenyl]propyl]benzoic acid
CID 167013362
N-(4-bromo-2-fluorophenyl)-6-imidazol-1-ylpyridazine-3-carboxamide
CID 71791741
N-(3,5-dimethylphenyl)-6-imidazol-1-ylpyridazine-3-carboxamide
CID 121114061
lithium 4-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-methylbenzoate
CID 139434655
N-(3-chloro-4-methoxyphenyl)-6-imidazol-1-ylpyridazine-3-carboxamide
CID 121114186
4-[2-[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]ethyl]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid
CID 167013408

Frequently Asked Questions

What is the IUPAC name of methyl 5-cyano-3-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate?
The IUPAC name of methyl 5-cyano-3-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate (CID 158120869) is methyl 5-cyano-3-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate.
What is the SMILES notation for methyl 5-cyano-3-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate?
The canonical SMILES for methyl 5-cyano-3-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate is COC(=O)c1cc(C#N)cc(F)c1NC(=O)c1ccc(-n2ccnc2)nn1.
What is the InChIKey of methyl 5-cyano-3-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate?
The InChIKey is JFEYKZNSIMVTKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11FN6O3/c1-27-17(26)11-6-10(8-19)7-12(18)15(11)21-16(25)13-2-3-14(23-22-13)24-5-4-20-9-24/h2-7,9H,1H3,(H,21,25).
What are the key properties of methyl 5-cyano-3-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate?
methyl 5-cyano-3-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate has a molecular weight of 366.31 g/mol, XLogP of 1.71, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-cyano-3-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate is sourced from PubChem (CID 158120869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).