methyl 4,5-difluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate

C16H11F2N5O3 — CID 139434651

IUPACmethyl 4,5-difluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate
SMILESCOC(=O)c1cc(F)c(F)cc1NC(=O)c1ccc(-n2ccnc2)nn1
InChIInChI=1S/C16H11F2N5O3/c1-26-16(25)9-6-10(17)11(18)7-13(9)20-15(24)12-2-3-14(22-21-12)23-5-4-19-8-23/h2-8H,1H3,(H,20,24)
InChIKeyBABYCKOUDLVREW-UHFFFAOYSA-N
MW359.29 g/mol
LogP1.98
Rot. Bonds4

About methyl 4,5-difluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate

methyl 4,5-difluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate (PubChem CID 139434651) has the molecular formula C16H11F2N5O3 and a molecular weight of 359.29 g/mol. Its IUPAC name is methyl 4,5-difluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 4,5-difluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate
PubChem CID139434651
Molecular FormulaC16H11F2N5O3
Molecular Weight359.29 g/mol
Exact Mass359.08
IUPAC Namemethyl 4,5-difluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate
SMILESCOC(=O)c1cc(F)c(F)cc1NC(=O)c1ccc(-n2ccnc2)nn1
InChIInChI=1S/C16H11F2N5O3/c1-26-16(25)9-6-10(17)11(18)7-13(9)20-15(24)12-2-3-14(22-21-12)23-5-4-19-8-23/h2-8H,1H3,(H,20,24)
InChIKeyBABYCKOUDLVREW-UHFFFAOYSA-N
XLogP1.98
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.29
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 4,5-difluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate?
The IUPAC name of methyl 4,5-difluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate (CID 139434651) is methyl 4,5-difluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate.
What is the SMILES notation for methyl 4,5-difluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate?
The canonical SMILES for methyl 4,5-difluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate is COC(=O)c1cc(F)c(F)cc1NC(=O)c1ccc(-n2ccnc2)nn1.
What is the InChIKey of methyl 4,5-difluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate?
The InChIKey is BABYCKOUDLVREW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F2N5O3/c1-26-16(25)9-6-10(17)11(18)7-13(9)20-15(24)12-2-3-14(22-21-12)23-5-4-19-8-23/h2-8H,1H3,(H,20,24).
What are the key properties of methyl 4,5-difluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate?
methyl 4,5-difluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate has a molecular weight of 359.29 g/mol, XLogP of 1.98, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4,5-difluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate is sourced from PubChem (CID 139434651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).