[8-methyl-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-6-(2,2,3,3,5,5,6,6-octadeuteriomorpholin-4-yl)imidazo[1,2-b]pyridazin-2-yl]methanol

C21H23F3N4O2 — CID 140845798

IUPAC[8-methyl-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-6-(2,2,3,3,5,5,6,6-octadeuteriomorpholin-4-yl)imidazo[1,2-b]pyridazin-2-yl]methanol
SMILES[2H]C1([2H])OC([2H])([2H])C([2H])([2H])N(c2cc(C)c3nc(CO)c(Cc4cccc(C(F)(F)F)c4C)n3n2)C1([2H])[2H]
InChIInChI=1S/C21H23F3N4O2/c1-13-10-19(27-6-8-30-9-7-27)26-28-18(17(12-29)25-20(13)28)11-15-4-3-5-16(14(15)2)21(22,23)24/h3-5,10,29H,6-9,11-12H2,1-2H3/i6D2,7D2,8D2,9D2
InChIKeyNVDWMDNGWKJSTQ-COMRDEPKSA-N
MW428.48 g/mol
LogP3.28
Rot. Bonds4

About [8-methyl-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-6-(2,2,3,3,5,5,6,6-octadeuteriomorpholin-4-yl)imidazo[1,2-b]pyridazin-2-yl]methanol

[8-methyl-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-6-(2,2,3,3,5,5,6,6-octadeuteriomorpholin-4-yl)imidazo[1,2-b]pyridazin-2-yl]methanol (PubChem CID 140845798) has the molecular formula C21H23F3N4O2 and a molecular weight of 428.48 g/mol. Its IUPAC name is [8-methyl-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-6-(2,2,3,3,5,5,6,6-octadeuteriomorpholin-4-yl)imidazo[1,2-b]pyridazin-2-yl]methanol.

Molecular Properties

Compound Name[8-methyl-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-6-(2,2,3,3,5,5,6,6-octadeuteriomorpholin-4-yl)imidazo[1,2-b]pyridazin-2-yl]methanol
PubChem CID140845798
Molecular FormulaC21H23F3N4O2
Molecular Weight428.48 g/mol
Exact Mass428.23
IUPAC Name[8-methyl-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-6-(2,2,3,3,5,5,6,6-octadeuteriomorpholin-4-yl)imidazo[1,2-b]pyridazin-2-yl]methanol
SMILES[2H]C1([2H])OC([2H])([2H])C([2H])([2H])N(c2cc(C)c3nc(CO)c(Cc4cccc(C(F)(F)F)c4C)n3n2)C1([2H])[2H]
InChIInChI=1S/C21H23F3N4O2/c1-13-10-19(27-6-8-30-9-7-27)26-28-18(17(12-29)25-20(13)28)11-15-4-3-5-16(14(15)2)21(22,23)24/h3-5,10,29H,6-9,11-12H2,1-2H3/i6D2,7D2,8D2,9D2
InChIKeyNVDWMDNGWKJSTQ-COMRDEPKSA-N
XLogP3.28
TPSA62.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.48
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [8-methyl-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-6-(2,2,3,3,5,5,6,6-octadeuteriomorpholin-4-yl)imidazo[1,2-b]pyridazin-2-yl]methanol with MolForge

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Related Compounds

[8-methyl-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-ylimidazo[1,2-b]pyridazin-2-yl]methanamine
CID 134296165
6-[[8-methyl-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-ylimidazo[1,2-b]pyridazin-2-yl]methyl]-2λ6-thia-6-azaspiro[3.3]heptane 2,2-dioxide
CID 134296141
tert-butyl-dimethyl-[[1-[[8-methyl-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-ylimidazo[1,2-b]pyridazin-2-yl]methyl]piperidin-3-yl]methoxy]silane
CID 140845802
[6-chloro-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]imidazo[1,2-b]pyridazin-2-yl]methanol
CID 121426294
[8-ethyl-3-[(3-fluoro-2-methylphenyl)methyl]-6-morpholin-4-ylimidazo[1,2-b]pyridazin-2-yl]methanol
CID 138739590
2-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-ylimidazo[1,2-b]pyridazin-8-amine
CID 121427612
2-methyl-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-ylimidazo[1,2-b]pyridazine-8-carboxylic acid
CID 121426376
methyl 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-ylimidazo[1,2-b]pyridazine-8-carboxylate
CID 140828909
2-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-ylimidazo[1,2-b]pyridazine-8-carboxamide
CID 134301992
4-[8-(1H-imidazol-5-yl)-2-methyl-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]imidazo[1,2-b]pyridazin-6-yl]morpholine
CID 137167628
[8-amino-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-ylimidazo[1,2-b]pyridazin-2-yl]methyl 2-(4-ethylpiperazin-1-yl)acetate
CID 145102916
[8-amino-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-ylimidazo[1,2-b]pyridazin-2-yl]methyl 2-(4-methylpiperazin-1-yl)acetate
CID 121427470

Frequently Asked Questions

What is the IUPAC name of [8-methyl-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-6-(2,2,3,3,5,5,6,6-octadeuteriomorpholin-4-yl)imidazo[1,2-b]pyridazin-2-yl]methanol?
The IUPAC name of [8-methyl-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-6-(2,2,3,3,5,5,6,6-octadeuteriomorpholin-4-yl)imidazo[1,2-b]pyridazin-2-yl]methanol (CID 140845798) is [8-methyl-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-6-(2,2,3,3,5,5,6,6-octadeuteriomorpholin-4-yl)imidazo[1,2-b]pyridazin-2-yl]methanol.
What is the SMILES notation for [8-methyl-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-6-(2,2,3,3,5,5,6,6-octadeuteriomorpholin-4-yl)imidazo[1,2-b]pyridazin-2-yl]methanol?
The canonical SMILES for [8-methyl-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-6-(2,2,3,3,5,5,6,6-octadeuteriomorpholin-4-yl)imidazo[1,2-b]pyridazin-2-yl]methanol is [2H]C1([2H])OC([2H])([2H])C([2H])([2H])N(c2cc(C)c3nc(CO)c(Cc4cccc(C(F)(F)F)c4C)n3n2)C1([2H])[2H].
What is the InChIKey of [8-methyl-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-6-(2,2,3,3,5,5,6,6-octadeuteriomorpholin-4-yl)imidazo[1,2-b]pyridazin-2-yl]methanol?
The InChIKey is NVDWMDNGWKJSTQ-COMRDEPKSA-N. The full InChI is InChI=1S/C21H23F3N4O2/c1-13-10-19(27-6-8-30-9-7-27)26-28-18(17(12-29)25-20(13)28)11-15-4-3-5-16(14(15)2)21(22,23)24/h3-5,10,29H,6-9,11-12H2,1-2H3/i6D2,7D2,8D2,9D2.
What are the key properties of [8-methyl-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-6-(2,2,3,3,5,5,6,6-octadeuteriomorpholin-4-yl)imidazo[1,2-b]pyridazin-2-yl]methanol?
[8-methyl-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-6-(2,2,3,3,5,5,6,6-octadeuteriomorpholin-4-yl)imidazo[1,2-b]pyridazin-2-yl]methanol has a molecular weight of 428.48 g/mol, XLogP of 3.28, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [8-methyl-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-6-(2,2,3,3,5,5,6,6-octadeuteriomorpholin-4-yl)imidazo[1,2-b]pyridazin-2-yl]methanol is sourced from PubChem (CID 140845798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).