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

C16H9F4N5O3 — CID 139444237

IUPACmethyl 2,3,4,5-tetrafluoro-6-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate
SMILESCOC(=O)c1c(F)c(F)c(F)c(F)c1NC(=O)c1ccc(-n2ccnc2)nn1
InChIInChI=1S/C16H9F4N5O3/c1-28-16(27)9-10(17)11(18)12(19)13(20)14(9)22-15(26)7-2-3-8(24-23-7)25-5-4-21-6-25/h2-6H,1H3,(H,22,26)
InChIKeyODVSCNPIFNMEFD-UHFFFAOYSA-N
MW395.27 g/mol
LogP2.26
Rot. Bonds4

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

methyl 2,3,4,5-tetrafluoro-6-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate (PubChem CID 139444237) has the molecular formula C16H9F4N5O3 and a molecular weight of 395.27 g/mol. Its IUPAC name is methyl 2,3,4,5-tetrafluoro-6-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 2,3,4,5-tetrafluoro-6-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate
PubChem CID139444237
Molecular FormulaC16H9F4N5O3
Molecular Weight395.27 g/mol
Exact Mass395.06
IUPAC Namemethyl 2,3,4,5-tetrafluoro-6-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate
SMILESCOC(=O)c1c(F)c(F)c(F)c(F)c1NC(=O)c1ccc(-n2ccnc2)nn1
InChIInChI=1S/C16H9F4N5O3/c1-28-16(27)9-10(17)11(18)12(19)13(20)14(9)22-15(26)7-2-3-8(24-23-7)25-5-4-21-6-25/h2-6H,1H3,(H,22,26)
InChIKeyODVSCNPIFNMEFD-UHFFFAOYSA-N
XLogP2.26
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.27
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2,3,4,5-tetrafluoro-6-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate?
The IUPAC name of methyl 2,3,4,5-tetrafluoro-6-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate (CID 139444237) is methyl 2,3,4,5-tetrafluoro-6-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate.
What is the SMILES notation for methyl 2,3,4,5-tetrafluoro-6-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate?
The canonical SMILES for methyl 2,3,4,5-tetrafluoro-6-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate is COC(=O)c1c(F)c(F)c(F)c(F)c1NC(=O)c1ccc(-n2ccnc2)nn1.
What is the InChIKey of methyl 2,3,4,5-tetrafluoro-6-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate?
The InChIKey is ODVSCNPIFNMEFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9F4N5O3/c1-28-16(27)9-10(17)11(18)12(19)13(20)14(9)22-15(26)7-2-3-8(24-23-7)25-5-4-21-6-25/h2-6H,1H3,(H,22,26).
What are the key properties of methyl 2,3,4,5-tetrafluoro-6-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate?
methyl 2,3,4,5-tetrafluoro-6-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate has a molecular weight of 395.27 g/mol, XLogP of 2.26, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,3,4,5-tetrafluoro-6-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate is sourced from PubChem (CID 139444237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).