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

C20H20F3N5O3 — CID 121426617

IUPAC2-methyl-3-[2-methyl-3-(trifluoromethyl)anilino]-6-morpholin-4-ylimidazo[1,2-b]pyridazine-8-carboxylic acid
SMILESCc1nc2c(C(=O)O)cc(N3CCOCC3)nn2c1Nc1cccc(C(F)(F)F)c1C
InChIInChI=1S/C20H20F3N5O3/c1-11-14(20(21,22)23)4-3-5-15(11)25-17-12(2)24-18-13(19(29)30)10-16(26-28(17)18)27-6-8-31-9-7-27/h3-5,10,25H,6-9H2,1-2H3,(H,29,30)
InChIKeyNAAHUBNZAXOSDG-UHFFFAOYSA-N
MW435.41 g/mol
LogP3.64
Rot. Bonds4

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

2-methyl-3-[2-methyl-3-(trifluoromethyl)anilino]-6-morpholin-4-ylimidazo[1,2-b]pyridazine-8-carboxylic acid (PubChem CID 121426617) has the molecular formula C20H20F3N5O3 and a molecular weight of 435.41 g/mol. Its IUPAC name is 2-methyl-3-[2-methyl-3-(trifluoromethyl)anilino]-6-morpholin-4-ylimidazo[1,2-b]pyridazine-8-carboxylic acid.

Molecular Properties

Compound Name2-methyl-3-[2-methyl-3-(trifluoromethyl)anilino]-6-morpholin-4-ylimidazo[1,2-b]pyridazine-8-carboxylic acid
PubChem CID121426617
Molecular FormulaC20H20F3N5O3
Molecular Weight435.41 g/mol
Exact Mass435.15
IUPAC Name2-methyl-3-[2-methyl-3-(trifluoromethyl)anilino]-6-morpholin-4-ylimidazo[1,2-b]pyridazine-8-carboxylic acid
SMILESCc1nc2c(C(=O)O)cc(N3CCOCC3)nn2c1Nc1cccc(C(F)(F)F)c1C
InChIInChI=1S/C20H20F3N5O3/c1-11-14(20(21,22)23)4-3-5-15(11)25-17-12(2)24-18-13(19(29)30)10-16(26-28(17)18)27-6-8-31-9-7-27/h3-5,10,25H,6-9H2,1-2H3,(H,29,30)
InChIKeyNAAHUBNZAXOSDG-UHFFFAOYSA-N
XLogP3.64
TPSA91.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.41
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-Methyl-3-(2-methyl-3-(trifluoromethyl)benzyl)-5-morpholinopyrazolo[1,5-a]pyrimidine-7-carboxylic acid
CID 56927258
2-methyl-3-(2-methyl-3-(trifluoromethyl)benzyl)-5-morpholino-3H-imidazo[4,5-b]pyridine-7-carboxylic acid
CID 71612553
2-(Hydroxymethyl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-ylimidazo[1,2-b]pyridazine-8-carboxylic acid
CID 121426350
2-Methyl-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-ylimidazo[1,2-b]pyridazine-8-carboxylic acid
CID 121426376
2-Methyl-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-ylimidazo[1,2-b]pyridazine-8-carboxamide
CID 121426388
[4-[8-Amino-2-(hydroxymethyl)-3-[2-methyl-3-(trifluoromethyl)anilino]imidazo[1,2-b]pyridazin-6-yl]morpholin-2-yl]methanol
CID 132271625
US10040779, Example 56
CID 76283755
[8-Amino-3-[2-methyl-3-(trifluoromethyl)anilino]-6-morpholin-4-ylimidazo[1,2-b]pyridazin-2-yl]methyl 2-aminopropanoate
CID 132271628
2-(Hydroxymethyl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-ylimidazo[1,2-b]pyridazine-8-carboxamide
CID 121426192
6-(3,6-dihydro-2H-pyran-4-yl)-2-methyl-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]imidazo[1,2-b]pyridazine-8-carboxylic acid
CID 121426218
2-(Hydroxymethyl)-3-[2-methyl-3-(trifluoromethyl)anilino]-6-morpholin-4-ylimidazo[1,2-b]pyridazine-8-carboxamide
CID 121426238
2-Methyl-3-[2-methyl-3-(trifluoromethyl)anilino]-6-morpholin-4-ylimidazo[1,2-b]pyridazine-8-carboxamide
CID 121426242

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[2-methyl-3-(trifluoromethyl)anilino]-6-morpholin-4-ylimidazo[1,2-b]pyridazine-8-carboxylic acid?
The IUPAC name of 2-methyl-3-[2-methyl-3-(trifluoromethyl)anilino]-6-morpholin-4-ylimidazo[1,2-b]pyridazine-8-carboxylic acid (CID 121426617) is 2-methyl-3-[2-methyl-3-(trifluoromethyl)anilino]-6-morpholin-4-ylimidazo[1,2-b]pyridazine-8-carboxylic acid.
What is the SMILES notation for 2-methyl-3-[2-methyl-3-(trifluoromethyl)anilino]-6-morpholin-4-ylimidazo[1,2-b]pyridazine-8-carboxylic acid?
The canonical SMILES for 2-methyl-3-[2-methyl-3-(trifluoromethyl)anilino]-6-morpholin-4-ylimidazo[1,2-b]pyridazine-8-carboxylic acid is Cc1nc2c(C(=O)O)cc(N3CCOCC3)nn2c1Nc1cccc(C(F)(F)F)c1C.
What is the InChIKey of 2-methyl-3-[2-methyl-3-(trifluoromethyl)anilino]-6-morpholin-4-ylimidazo[1,2-b]pyridazine-8-carboxylic acid?
The InChIKey is NAAHUBNZAXOSDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N5O3/c1-11-14(20(21,22)23)4-3-5-15(11)25-17-12(2)24-18-13(19(29)30)10-16(26-28(17)18)27-6-8-31-9-7-27/h3-5,10,25H,6-9H2,1-2H3,(H,29,30).
What are the key properties of 2-methyl-3-[2-methyl-3-(trifluoromethyl)anilino]-6-morpholin-4-ylimidazo[1,2-b]pyridazine-8-carboxylic acid?
2-methyl-3-[2-methyl-3-(trifluoromethyl)anilino]-6-morpholin-4-ylimidazo[1,2-b]pyridazine-8-carboxylic acid has a molecular weight of 435.41 g/mol, XLogP of 3.64, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[2-methyl-3-(trifluoromethyl)anilino]-6-morpholin-4-ylimidazo[1,2-b]pyridazine-8-carboxylic acid is sourced from PubChem (CID 121426617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).