4-[6-(3-fluoro-4-hydroxyphenoxy)-8-(2-hydroxyethylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide

C22H20FN5O4 — CID 123730868

IUPAC4-[6-(3-fluoro-4-hydroxyphenoxy)-8-(2-hydroxyethylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide
SMILESCc1cc(-c2cnc3c(NCCO)cc(Oc4ccc(O)c(F)c4)nn23)ccc1C(N)=O
InChIInChI=1S/C22H20FN5O4/c1-12-8-13(2-4-15(12)21(24)31)18-11-26-22-17(25-6-7-29)10-20(27-28(18)22)32-14-3-5-19(30)16(23)9-14/h2-5,8-11,25,29-30H,6-7H2,1H3,(H2,24,31)
InChIKeyUHJRYEBNDYEBJX-UHFFFAOYSA-N
MW437.43 g/mol
LogP2.84
Rot. Bonds7

About 4-[6-(3-fluoro-4-hydroxyphenoxy)-8-(2-hydroxyethylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide

4-[6-(3-fluoro-4-hydroxyphenoxy)-8-(2-hydroxyethylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide (PubChem CID 123730868) has the molecular formula C22H20FN5O4 and a molecular weight of 437.43 g/mol. Its IUPAC name is 4-[6-(3-fluoro-4-hydroxyphenoxy)-8-(2-hydroxyethylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide.

Molecular Properties

Compound Name4-[6-(3-fluoro-4-hydroxyphenoxy)-8-(2-hydroxyethylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide
PubChem CID123730868
Molecular FormulaC22H20FN5O4
Molecular Weight437.43 g/mol
Exact Mass437.15
IUPAC Name4-[6-(3-fluoro-4-hydroxyphenoxy)-8-(2-hydroxyethylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide
SMILESCc1cc(-c2cnc3c(NCCO)cc(Oc4ccc(O)c(F)c4)nn23)ccc1C(N)=O
InChIInChI=1S/C22H20FN5O4/c1-12-8-13(2-4-15(12)21(24)31)18-11-26-22-17(25-6-7-29)10-20(27-28(18)22)32-14-3-5-19(30)16(23)9-14/h2-5,8-11,25,29-30H,6-7H2,1H3,(H2,24,31)
InChIKeyUHJRYEBNDYEBJX-UHFFFAOYSA-N
XLogP2.84
TPSA135.00 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.43
LogP ≤ 52.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

4-[6-(3,4-difluorophenoxy)-8-[(2-hydroxy-2-methylpropyl)amino]imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide
CID 123191087
4-[6-(3-fluoro-4-methoxyphenoxy)-8-(oxan-4-ylmethylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide
CID 118650860
4-[6-(5-fluoro-2-methylphenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide
CID 66695684
2-azabicyclo[1.1.0]butan-2-yl-[2-methyl-4-[6-(4-methylphenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]phenyl]methanone
CID 123208202
N-ethyl-4-[6-(2-fluoro-4-methoxyphenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide
CID 90030254
N-cyclopropyl-4-[6-(3,4-difluorophenoxy)-8-(2-iminopropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide
CID 87112965
4-[8-[(2-hydroxy-2-methylpropyl)amino]-6-(2,2,3,3-tetrafluoro-4-hydroxybutoxy)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide
CID 163802837
4-[8-(2,2-difluoroethylamino)-6-(2-fluoro-4-methoxyphenoxy)imidazo[1,2-b]pyridazin-3-yl]-N,2-dimethylbenzamide
CID 87111766
4-[6-(4-chlorophenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzoic acid;1-[4-[6-(4-chlorophenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylphenyl]-2-cyclopropylethanone
CID 161208592
N-cyclopropyl-4-[6-(3-methoxyphenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide
CID 66691054
4-[6-(3,5-difluoroanilino)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide
CID 66695597
2-cyclopropyl-1-[4-[6-(3-fluorophenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylphenyl]ethanone;4-[6-(3-fluorophenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzoic acid
CID 161285823

Frequently Asked Questions

What is the IUPAC name of 4-[6-(3-fluoro-4-hydroxyphenoxy)-8-(2-hydroxyethylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide?
The IUPAC name of 4-[6-(3-fluoro-4-hydroxyphenoxy)-8-(2-hydroxyethylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide (CID 123730868) is 4-[6-(3-fluoro-4-hydroxyphenoxy)-8-(2-hydroxyethylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide.
What is the SMILES notation for 4-[6-(3-fluoro-4-hydroxyphenoxy)-8-(2-hydroxyethylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide?
The canonical SMILES for 4-[6-(3-fluoro-4-hydroxyphenoxy)-8-(2-hydroxyethylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide is Cc1cc(-c2cnc3c(NCCO)cc(Oc4ccc(O)c(F)c4)nn23)ccc1C(N)=O.
What is the InChIKey of 4-[6-(3-fluoro-4-hydroxyphenoxy)-8-(2-hydroxyethylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide?
The InChIKey is UHJRYEBNDYEBJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN5O4/c1-12-8-13(2-4-15(12)21(24)31)18-11-26-22-17(25-6-7-29)10-20(27-28(18)22)32-14-3-5-19(30)16(23)9-14/h2-5,8-11,25,29-30H,6-7H2,1H3,(H2,24,31).
What are the key properties of 4-[6-(3-fluoro-4-hydroxyphenoxy)-8-(2-hydroxyethylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide?
4-[6-(3-fluoro-4-hydroxyphenoxy)-8-(2-hydroxyethylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide has a molecular weight of 437.43 g/mol, XLogP of 2.84, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(3-fluoro-4-hydroxyphenoxy)-8-(2-hydroxyethylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide is sourced from PubChem (CID 123730868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).