2-methyl-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-ylimidazo[1,2-b]pyridazine-8-carboxylic acid

C21H21F3N4O3 — CID 121426376

IUPAC2-methyl-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-ylimidazo[1,2-b]pyridazine-8-carboxylic acid
SMILESCc1nc2c(C(=O)O)cc(N3CCOCC3)nn2c1Cc1cccc(C(F)(F)F)c1C
InChIInChI=1S/C21H21F3N4O3/c1-12-14(4-3-5-16(12)21(22,23)24)10-17-13(2)25-19-15(20(29)30)11-18(26-28(17)19)27-6-8-31-9-7-27/h3-5,11H,6-10H2,1-2H3,(H,29,30)
InChIKeyDKTMKUHYROTKCJ-UHFFFAOYSA-N
MW434.42 g/mol
LogP3.49
Rot. Bonds4

About 2-methyl-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-ylimidazo[1,2-b]pyridazine-8-carboxylic acid

2-methyl-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-ylimidazo[1,2-b]pyridazine-8-carboxylic acid (PubChem CID 121426376) has the molecular formula C21H21F3N4O3 and a molecular weight of 434.42 g/mol. Its IUPAC name is 2-methyl-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-ylimidazo[1,2-b]pyridazine-8-carboxylic acid.

Molecular Properties

Compound Name2-methyl-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-ylimidazo[1,2-b]pyridazine-8-carboxylic acid
PubChem CID121426376
Molecular FormulaC21H21F3N4O3
Molecular Weight434.42 g/mol
Exact Mass434.16
IUPAC Name2-methyl-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-ylimidazo[1,2-b]pyridazine-8-carboxylic acid
SMILESCc1nc2c(C(=O)O)cc(N3CCOCC3)nn2c1Cc1cccc(C(F)(F)F)c1C
InChIInChI=1S/C21H21F3N4O3/c1-12-14(4-3-5-16(12)21(22,23)24)10-17-13(2)25-19-15(20(29)30)11-18(26-28(17)19)27-6-8-31-9-7-27/h3-5,11H,6-10H2,1-2H3,(H,29,30)
InChIKeyDKTMKUHYROTKCJ-UHFFFAOYSA-N
XLogP3.49
TPSA79.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.42
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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
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
[8-methyl-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-ylimidazo[1,2-b]pyridazin-2-yl]methanamine
CID 134296165
4-[2-methyl-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-8-[2-(oxan-2-yl)pyrazol-3-yl]imidazo[1,2-b]pyridazin-6-yl]morpholine
CID 121426299
methyl 2-methyl-3-[2-methyl-3-(trifluoromethyl)anilino]-6-morpholin-4-ylimidazo[1,2-b]pyridazine-8-carboxylate
CID 121426240
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
[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
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
2-(aminomethyl)-2-(hydroxymethyl)propane-1,3-diol;2-methyl-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-7-carboxylic acid
CID 56927663
4-[7-chloro-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyrimidin-5-yl]morpholine
CID 71527716

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-ylimidazo[1,2-b]pyridazine-8-carboxylic acid?
The IUPAC name of 2-methyl-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-ylimidazo[1,2-b]pyridazine-8-carboxylic acid (CID 121426376) is 2-methyl-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-ylimidazo[1,2-b]pyridazine-8-carboxylic acid.
What is the SMILES notation for 2-methyl-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-ylimidazo[1,2-b]pyridazine-8-carboxylic acid?
The canonical SMILES for 2-methyl-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-ylimidazo[1,2-b]pyridazine-8-carboxylic acid is Cc1nc2c(C(=O)O)cc(N3CCOCC3)nn2c1Cc1cccc(C(F)(F)F)c1C.
What is the InChIKey of 2-methyl-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-ylimidazo[1,2-b]pyridazine-8-carboxylic acid?
The InChIKey is DKTMKUHYROTKCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N4O3/c1-12-14(4-3-5-16(12)21(22,23)24)10-17-13(2)25-19-15(20(29)30)11-18(26-28(17)19)27-6-8-31-9-7-27/h3-5,11H,6-10H2,1-2H3,(H,29,30).
What are the key properties of 2-methyl-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-ylimidazo[1,2-b]pyridazine-8-carboxylic acid?
2-methyl-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-ylimidazo[1,2-b]pyridazine-8-carboxylic acid has a molecular weight of 434.42 g/mol, XLogP of 3.49, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-ylimidazo[1,2-b]pyridazine-8-carboxylic acid is sourced from PubChem (CID 121426376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).