methyl 5-bromo-2-[[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]benzoate

C20H13BrF2N4O2 — CID 68894164

IUPACmethyl 5-bromo-2-[[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]benzoate
SMILESCOC(=O)c1cc(Br)ccc1Cn1cc2nc(-c3cccc(F)c3F)nc-2cn1
InChIInChI=1S/C20H13BrF2N4O2/c1-29-20(28)14-7-12(21)6-5-11(14)9-27-10-17-16(8-24-27)25-19(26-17)13-3-2-4-15(22)18(13)23/h2-8,10H,9H2,1H3
InChIKeyNNGGLVTZOIWJNW-UHFFFAOYSA-N
MW459.25 g/mol
LogP4.32
Rot. Bonds4

About methyl 5-bromo-2-[[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]benzoate

methyl 5-bromo-2-[[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]benzoate (PubChem CID 68894164) has the molecular formula C20H13BrF2N4O2 and a molecular weight of 459.25 g/mol. Its IUPAC name is methyl 5-bromo-2-[[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 5-bromo-2-[[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]benzoate
PubChem CID68894164
Molecular FormulaC20H13BrF2N4O2
Molecular Weight459.25 g/mol
Exact Mass458.02
IUPAC Namemethyl 5-bromo-2-[[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]benzoate
SMILESCOC(=O)c1cc(Br)ccc1Cn1cc2nc(-c3cccc(F)c3F)nc-2cn1
InChIInChI=1S/C20H13BrF2N4O2/c1-29-20(28)14-7-12(21)6-5-11(14)9-27-10-17-16(8-24-27)25-19(26-17)13-3-2-4-15(22)18(13)23/h2-8,10H,9H2,1H3
InChIKeyNNGGLVTZOIWJNW-UHFFFAOYSA-N
XLogP4.32
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.25
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 5-bromo-2-[[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 5-bromo-2-[[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]benzoate?
The IUPAC name of methyl 5-bromo-2-[[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]benzoate (CID 68894164) is methyl 5-bromo-2-[[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]benzoate.
What is the SMILES notation for methyl 5-bromo-2-[[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]benzoate?
The canonical SMILES for methyl 5-bromo-2-[[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]benzoate is COC(=O)c1cc(Br)ccc1Cn1cc2nc(-c3cccc(F)c3F)nc-2cn1.
What is the InChIKey of methyl 5-bromo-2-[[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]benzoate?
The InChIKey is NNGGLVTZOIWJNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13BrF2N4O2/c1-29-20(28)14-7-12(21)6-5-11(14)9-27-10-17-16(8-24-27)25-19(26-17)13-3-2-4-15(22)18(13)23/h2-8,10H,9H2,1H3.
What are the key properties of methyl 5-bromo-2-[[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]benzoate?
methyl 5-bromo-2-[[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]benzoate has a molecular weight of 459.25 g/mol, XLogP of 4.32, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-bromo-2-[[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]benzoate is sourced from PubChem (CID 68894164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).