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

C16H12FN5O3 — CID 156578854

IUPACmethyl 4-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate
SMILESCOC(=O)c1ccc(F)cc1NC(=O)c1ccc(-n2ccnc2)nn1
InChIInChI=1S/C16H12FN5O3/c1-25-16(24)11-3-2-10(17)8-13(11)19-15(23)12-4-5-14(21-20-12)22-7-6-18-9-22/h2-9H,1H3,(H,19,23)
InChIKeySOHRMCRVLXGFOP-UHFFFAOYSA-N
MW341.30 g/mol
LogP1.84
Rot. Bonds4

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

methyl 4-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate (PubChem CID 156578854) has the molecular formula C16H12FN5O3 and a molecular weight of 341.30 g/mol. Its IUPAC name is methyl 4-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 4-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate
PubChem CID156578854
Molecular FormulaC16H12FN5O3
Molecular Weight341.30 g/mol
Exact Mass341.09
IUPAC Namemethyl 4-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate
SMILESCOC(=O)c1ccc(F)cc1NC(=O)c1ccc(-n2ccnc2)nn1
InChIInChI=1S/C16H12FN5O3/c1-25-16(24)11-3-2-10(17)8-13(11)19-15(23)12-4-5-14(21-20-12)22-7-6-18-9-22/h2-9H,1H3,(H,19,23)
InChIKeySOHRMCRVLXGFOP-UHFFFAOYSA-N
XLogP1.84
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.30
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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
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
methyl 3-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate
CID 156578941
4-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-methoxybenzoic acid
CID 156578791
methyl 5-cyano-3-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate
CID 158120869
lithium 4-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-methylbenzoate
CID 139434655
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
lithium;2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-methylbenzoate;2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-methylbenzoic acid;methyl 2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-methylbenzoate
CID 159498123
N-(4-bromo-2-fluorophenyl)-6-imidazol-1-ylpyridazine-3-carboxamide
CID 71791741
5-fluoro-4-[3-[2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-methoxycarbonylphenyl]propyl]-2-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)benzoic acid
CID 162752389
N-(3-fluoro-4-methylphenyl)-6-imidazol-1-ylpyridazine-3-carboxamide
CID 121114084

Frequently Asked Questions

What is the IUPAC name of methyl 4-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate?
The IUPAC name of methyl 4-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate (CID 156578854) is methyl 4-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate.
What is the SMILES notation for methyl 4-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate?
The canonical SMILES for methyl 4-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate is COC(=O)c1ccc(F)cc1NC(=O)c1ccc(-n2ccnc2)nn1.
What is the InChIKey of methyl 4-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate?
The InChIKey is SOHRMCRVLXGFOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12FN5O3/c1-25-16(24)11-3-2-10(17)8-13(11)19-15(23)12-4-5-14(21-20-12)22-7-6-18-9-22/h2-9H,1H3,(H,19,23).
What are the key properties of methyl 4-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate?
methyl 4-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate has a molecular weight of 341.30 g/mol, XLogP of 1.84, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate is sourced from PubChem (CID 156578854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).