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

C17H14FN5O4 — CID 139434633

IUPACmethyl 5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-methoxybenzoate
SMILESCOC(=O)c1cc(F)c(OC)cc1NC(=O)c1ccc(-n2ccnc2)nn1
InChIInChI=1S/C17H14FN5O4/c1-26-14-8-13(10(7-11(14)18)17(25)27-2)20-16(24)12-3-4-15(22-21-12)23-6-5-19-9-23/h3-9H,1-2H3,(H,20,24)
InChIKeyWGDFKKGHOXGSGL-UHFFFAOYSA-N
MW371.33 g/mol
LogP1.85
Rot. Bonds5

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

methyl 5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-methoxybenzoate (PubChem CID 139434633) has the molecular formula C17H14FN5O4 and a molecular weight of 371.33 g/mol. Its IUPAC name is methyl 5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-methoxybenzoate.

Molecular Properties

Compound Namemethyl 5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-methoxybenzoate
PubChem CID139434633
Molecular FormulaC17H14FN5O4
Molecular Weight371.33 g/mol
Exact Mass371.10
IUPAC Namemethyl 5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-methoxybenzoate
SMILESCOC(=O)c1cc(F)c(OC)cc1NC(=O)c1ccc(-n2ccnc2)nn1
InChIInChI=1S/C17H14FN5O4/c1-26-14-8-13(10(7-11(14)18)17(25)27-2)20-16(24)12-3-4-15(22-21-12)23-6-5-19-9-23/h3-9H,1-2H3,(H,20,24)
InChIKeyWGDFKKGHOXGSGL-UHFFFAOYSA-N
XLogP1.85
TPSA108.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.33
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-methoxybenzoate?
The IUPAC name of methyl 5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-methoxybenzoate (CID 139434633) is methyl 5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-methoxybenzoate.
What is the SMILES notation for methyl 5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-methoxybenzoate?
The canonical SMILES for methyl 5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-methoxybenzoate is COC(=O)c1cc(F)c(OC)cc1NC(=O)c1ccc(-n2ccnc2)nn1.
What is the InChIKey of methyl 5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-methoxybenzoate?
The InChIKey is WGDFKKGHOXGSGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FN5O4/c1-26-14-8-13(10(7-11(14)18)17(25)27-2)20-16(24)12-3-4-15(22-21-12)23-6-5-19-9-23/h3-9H,1-2H3,(H,20,24).
What are the key properties of methyl 5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-methoxybenzoate?
methyl 5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-methoxybenzoate has a molecular weight of 371.33 g/mol, XLogP of 1.85, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-methoxybenzoate is sourced from PubChem (CID 139434633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).