methyl 6-[5-fluoro-7-methyl-3-(trifluoromethyl)-6H-imidazo[4,5-c]pyridazin-6-yl]pyridine-2-carboxylate

C14H11F4N5O2 — CID 138691673

IUPACmethyl 6-[5-fluoro-7-methyl-3-(trifluoromethyl)-6H-imidazo[4,5-c]pyridazin-6-yl]pyridine-2-carboxylate
SMILESCOC(=O)c1cccc(C2N(C)c3nnc(C(F)(F)F)cc3N2F)n1
InChIInChI=1S/C14H11F4N5O2/c1-22-11-9(6-10(20-21-11)14(15,16)17)23(18)12(22)7-4-3-5-8(19-7)13(24)25-2/h3-6,12H,1-2H3
InChIKeyLHAWRJSFLFZWJD-UHFFFAOYSA-N
MW357.27 g/mol
LogP2.52
Rot. Bonds2

About methyl 6-[5-fluoro-7-methyl-3-(trifluoromethyl)-6H-imidazo[4,5-c]pyridazin-6-yl]pyridine-2-carboxylate

methyl 6-[5-fluoro-7-methyl-3-(trifluoromethyl)-6H-imidazo[4,5-c]pyridazin-6-yl]pyridine-2-carboxylate (PubChem CID 138691673) has the molecular formula C14H11F4N5O2 and a molecular weight of 357.27 g/mol. Its IUPAC name is methyl 6-[5-fluoro-7-methyl-3-(trifluoromethyl)-6H-imidazo[4,5-c]pyridazin-6-yl]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-[5-fluoro-7-methyl-3-(trifluoromethyl)-6H-imidazo[4,5-c]pyridazin-6-yl]pyridine-2-carboxylate
PubChem CID138691673
Molecular FormulaC14H11F4N5O2
Molecular Weight357.27 g/mol
Exact Mass357.08
IUPAC Namemethyl 6-[5-fluoro-7-methyl-3-(trifluoromethyl)-6H-imidazo[4,5-c]pyridazin-6-yl]pyridine-2-carboxylate
SMILESCOC(=O)c1cccc(C2N(C)c3nnc(C(F)(F)F)cc3N2F)n1
InChIInChI=1S/C14H11F4N5O2/c1-22-11-9(6-10(20-21-11)14(15,16)17)23(18)12(22)7-4-3-5-8(19-7)13(24)25-2/h3-6,12H,1-2H3
InChIKeyLHAWRJSFLFZWJD-UHFFFAOYSA-N
XLogP2.52
TPSA71.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.27
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-halo', 'substructure': 'N/A'}

Analyze methyl 6-[5-fluoro-7-methyl-3-(trifluoromethyl)-6H-imidazo[4,5-c]pyridazin-6-yl]pyridine-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 6-[5-fluoro-7-methyl-3-(trifluoromethyl)-6H-imidazo[4,5-c]pyridazin-6-yl]pyridine-2-carboxylate?
The IUPAC name of methyl 6-[5-fluoro-7-methyl-3-(trifluoromethyl)-6H-imidazo[4,5-c]pyridazin-6-yl]pyridine-2-carboxylate (CID 138691673) is methyl 6-[5-fluoro-7-methyl-3-(trifluoromethyl)-6H-imidazo[4,5-c]pyridazin-6-yl]pyridine-2-carboxylate.
What is the SMILES notation for methyl 6-[5-fluoro-7-methyl-3-(trifluoromethyl)-6H-imidazo[4,5-c]pyridazin-6-yl]pyridine-2-carboxylate?
The canonical SMILES for methyl 6-[5-fluoro-7-methyl-3-(trifluoromethyl)-6H-imidazo[4,5-c]pyridazin-6-yl]pyridine-2-carboxylate is COC(=O)c1cccc(C2N(C)c3nnc(C(F)(F)F)cc3N2F)n1.
What is the InChIKey of methyl 6-[5-fluoro-7-methyl-3-(trifluoromethyl)-6H-imidazo[4,5-c]pyridazin-6-yl]pyridine-2-carboxylate?
The InChIKey is LHAWRJSFLFZWJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F4N5O2/c1-22-11-9(6-10(20-21-11)14(15,16)17)23(18)12(22)7-4-3-5-8(19-7)13(24)25-2/h3-6,12H,1-2H3.
What are the key properties of methyl 6-[5-fluoro-7-methyl-3-(trifluoromethyl)-6H-imidazo[4,5-c]pyridazin-6-yl]pyridine-2-carboxylate?
methyl 6-[5-fluoro-7-methyl-3-(trifluoromethyl)-6H-imidazo[4,5-c]pyridazin-6-yl]pyridine-2-carboxylate has a molecular weight of 357.27 g/mol, XLogP of 2.52, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[5-fluoro-7-methyl-3-(trifluoromethyl)-6H-imidazo[4,5-c]pyridazin-6-yl]pyridine-2-carboxylate is sourced from PubChem (CID 138691673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).