ethyl 6-[(5-fluoro-2-hydroxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazine-3-carboxylate

C17H17FN4O3 — CID 118256556

IUPACethyl 6-[(5-fluoro-2-hydroxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazine-3-carboxylate
SMILESCCOC(=O)c1cnc2ccc(N(C)Cc3cc(F)ccc3O)nn12
InChIInChI=1S/C17H17FN4O3/c1-3-25-17(24)13-9-19-15-6-7-16(20-22(13)15)21(2)10-11-8-12(18)4-5-14(11)23/h4-9,23H,3,10H2,1-2H3
InChIKeyLQOKKXPOMXDBOY-UHFFFAOYSA-N
MW344.35 g/mol
LogP2.39
Rot. Bonds5

About ethyl 6-[(5-fluoro-2-hydroxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazine-3-carboxylate

ethyl 6-[(5-fluoro-2-hydroxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazine-3-carboxylate (PubChem CID 118256556) has the molecular formula C17H17FN4O3 and a molecular weight of 344.35 g/mol. Its IUPAC name is ethyl 6-[(5-fluoro-2-hydroxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-[(5-fluoro-2-hydroxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazine-3-carboxylate
PubChem CID118256556
Molecular FormulaC17H17FN4O3
Molecular Weight344.35 g/mol
Exact Mass344.13
IUPAC Nameethyl 6-[(5-fluoro-2-hydroxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazine-3-carboxylate
SMILESCCOC(=O)c1cnc2ccc(N(C)Cc3cc(F)ccc3O)nn12
InChIInChI=1S/C17H17FN4O3/c1-3-25-17(24)13-9-19-15-6-7-16(20-22(13)15)21(2)10-11-8-12(18)4-5-14(11)23/h4-9,23H,3,10H2,1-2H3
InChIKeyLQOKKXPOMXDBOY-UHFFFAOYSA-N
XLogP2.39
TPSA79.96 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.35
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-chlorobutanoate;ethyl 6-chloroimidazo[1,2-b]pyridazine-3-carboxylate;ethyl 6-[(5-fluoro-2-hydroxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazine-3-carboxylate;ethyl 6-[[5-fluoro-2-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]phenyl]methyl-methylamino]imidazo[1,2-b]pyridazine-3-carboxylate;4-fluoro-2-(methylaminomethyl)phenol;methane
CID 165042194
ethyl 7-fluoroimidazo[1,2-a]pyridine-3-carboxylate
CID 67259301
ethyl 6-[2,2,3,3,4,4-hexadeuterio-5-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carboxylate
CID 87106029
ethyl 5-[(5-fluoro-2-sulfanylphenyl)methyl-methylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 118265529
ethyl 6-[2-(3-fluorophenyl)piperidin-1-yl]imidazo[1,2-b]pyridazine-3-carboxylate
CID 66684898
ethyl 6-[2-[(3-fluoroanilino)methyl]-4-(4-fluorophenyl)-1H-imidazol-5-yl]imidazo[1,2-b]pyridazine-3-carboxylate
CID 175932645
2-[ethyl-[(5-fluoro-2-hydroxyphenyl)methyl]amino]-N,N-dimethylacetamide
CID 103947530
ethyl 5-(4-fluoro-2-methylphenyl)-1-methylpyrrole-2-carboxylate
CID 91202281
4-fluoro-2-[[methyl(propyl)amino]methyl]phenol
CID 103947518
ethyl 5-fluoro-1-methylindole-2-carboxylate
CID 10775338
ethyl 6-fluoroisoquinoline-3-carboxylate
CID 73012991
ethyl 6-iodoimidazo[1,2-a]pyridine-3-carboxylate
CID 69203579

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[(5-fluoro-2-hydroxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazine-3-carboxylate?
The IUPAC name of ethyl 6-[(5-fluoro-2-hydroxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazine-3-carboxylate (CID 118256556) is ethyl 6-[(5-fluoro-2-hydroxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazine-3-carboxylate.
What is the SMILES notation for ethyl 6-[(5-fluoro-2-hydroxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazine-3-carboxylate?
The canonical SMILES for ethyl 6-[(5-fluoro-2-hydroxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazine-3-carboxylate is CCOC(=O)c1cnc2ccc(N(C)Cc3cc(F)ccc3O)nn12.
What is the InChIKey of ethyl 6-[(5-fluoro-2-hydroxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazine-3-carboxylate?
The InChIKey is LQOKKXPOMXDBOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN4O3/c1-3-25-17(24)13-9-19-15-6-7-16(20-22(13)15)21(2)10-11-8-12(18)4-5-14(11)23/h4-9,23H,3,10H2,1-2H3.
What are the key properties of ethyl 6-[(5-fluoro-2-hydroxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazine-3-carboxylate?
ethyl 6-[(5-fluoro-2-hydroxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazine-3-carboxylate has a molecular weight of 344.35 g/mol, XLogP of 2.39, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[(5-fluoro-2-hydroxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazine-3-carboxylate is sourced from PubChem (CID 118256556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).