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

C17H14FN5O3 — CID 139444176

IUPACmethyl 5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-methylbenzoate
SMILESCOC(=O)c1cc(F)c(C)cc1NC(=O)c1ccc(-n2ccnc2)nn1
InChIInChI=1S/C17H14FN5O3/c1-10-7-14(11(8-12(10)18)17(25)26-2)20-16(24)13-3-4-15(22-21-13)23-6-5-19-9-23/h3-9H,1-2H3,(H,20,24)
InChIKeyWBNXWOLPZCPOHF-UHFFFAOYSA-N
MW355.33 g/mol
LogP2.15
Rot. Bonds4

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

methyl 5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-methylbenzoate (PubChem CID 139444176) has the molecular formula C17H14FN5O3 and a molecular weight of 355.33 g/mol. Its IUPAC name is methyl 5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-methylbenzoate.

Molecular Properties

Compound Namemethyl 5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-methylbenzoate
PubChem CID139444176
Molecular FormulaC17H14FN5O3
Molecular Weight355.33 g/mol
Exact Mass355.11
IUPAC Namemethyl 5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-methylbenzoate
SMILESCOC(=O)c1cc(F)c(C)cc1NC(=O)c1ccc(-n2ccnc2)nn1
InChIInChI=1S/C17H14FN5O3/c1-10-7-14(11(8-12(10)18)17(25)26-2)20-16(24)13-3-4-15(22-21-13)23-6-5-19-9-23/h3-9H,1-2H3,(H,20,24)
InChIKeyWBNXWOLPZCPOHF-UHFFFAOYSA-N
XLogP2.15
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.33
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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-methylbenzoate?
The IUPAC name of methyl 5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-methylbenzoate (CID 139444176) is methyl 5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-methylbenzoate.
What is the SMILES notation for methyl 5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-methylbenzoate?
The canonical SMILES for methyl 5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-methylbenzoate is COC(=O)c1cc(F)c(C)cc1NC(=O)c1ccc(-n2ccnc2)nn1.
What is the InChIKey of methyl 5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-methylbenzoate?
The InChIKey is WBNXWOLPZCPOHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FN5O3/c1-10-7-14(11(8-12(10)18)17(25)26-2)20-16(24)13-3-4-15(22-21-13)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-methylbenzoate?
methyl 5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-methylbenzoate has a molecular weight of 355.33 g/mol, XLogP of 2.15, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-methylbenzoate is sourced from PubChem (CID 139444176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).