[4-[[[3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-yl]amino]methyl]phenyl]methanol

C21H17F3N4O2 — CID 66598233

IUPAC[4-[[[3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-yl]amino]methyl]phenyl]methanol
SMILESOCc1ccc(CNc2ccc3ncc(-c4cccc(OC(F)(F)F)c4)n3n2)cc1
InChIInChI=1S/C21H17F3N4O2/c22-21(23,24)30-17-3-1-2-16(10-17)18-12-26-20-9-8-19(27-28(18)20)25-11-14-4-6-15(13-29)7-5-14/h1-10,12,29H,11,13H2,(H,25,27)
InChIKeySAQYRPYBYPVEQT-UHFFFAOYSA-N
MW414.39 g/mol
LogP4.40
Rot. Bonds6

About [4-[[[3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-yl]amino]methyl]phenyl]methanol

[4-[[[3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-yl]amino]methyl]phenyl]methanol (PubChem CID 66598233) has the molecular formula C21H17F3N4O2 and a molecular weight of 414.39 g/mol. Its IUPAC name is [4-[[[3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-yl]amino]methyl]phenyl]methanol.

Molecular Properties

Compound Name[4-[[[3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-yl]amino]methyl]phenyl]methanol
PubChem CID66598233
Molecular FormulaC21H17F3N4O2
Molecular Weight414.39 g/mol
Exact Mass414.13
IUPAC Name[4-[[[3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-yl]amino]methyl]phenyl]methanol
SMILESOCc1ccc(CNc2ccc3ncc(-c4cccc(OC(F)(F)F)c4)n3n2)cc1
InChIInChI=1S/C21H17F3N4O2/c22-21(23,24)30-17-3-1-2-16(10-17)18-12-26-20-9-8-19(27-28(18)20)25-11-14-4-6-15(13-29)7-5-14/h1-10,12,29H,11,13H2,(H,25,27)
InChIKeySAQYRPYBYPVEQT-UHFFFAOYSA-N
XLogP4.40
TPSA71.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.39
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-[[[3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-yl]amino]methyl]phenyl]methanol?
The IUPAC name of [4-[[[3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-yl]amino]methyl]phenyl]methanol (CID 66598233) is [4-[[[3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-yl]amino]methyl]phenyl]methanol.
What is the SMILES notation for [4-[[[3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-yl]amino]methyl]phenyl]methanol?
The canonical SMILES for [4-[[[3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-yl]amino]methyl]phenyl]methanol is OCc1ccc(CNc2ccc3ncc(-c4cccc(OC(F)(F)F)c4)n3n2)cc1.
What is the InChIKey of [4-[[[3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-yl]amino]methyl]phenyl]methanol?
The InChIKey is SAQYRPYBYPVEQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N4O2/c22-21(23,24)30-17-3-1-2-16(10-17)18-12-26-20-9-8-19(27-28(18)20)25-11-14-4-6-15(13-29)7-5-14/h1-10,12,29H,11,13H2,(H,25,27).
What are the key properties of [4-[[[3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-yl]amino]methyl]phenyl]methanol?
[4-[[[3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-yl]amino]methyl]phenyl]methanol has a molecular weight of 414.39 g/mol, XLogP of 4.40, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[[3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-yl]amino]methyl]phenyl]methanol is sourced from PubChem (CID 66598233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).