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

C21H22F3N5O3 — CID 121426192

IUPAC2-(hydroxymethyl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-ylimidazo[1,2-b]pyridazine-8-carboxamide
SMILESCc1c(Cc2c(CO)nc3c(C(N)=O)cc(N4CCOCC4)nn23)cccc1C(F)(F)F
InChIInChI=1S/C21H22F3N5O3/c1-12-13(3-2-4-15(12)21(22,23)24)9-17-16(11-30)26-20-14(19(25)31)10-18(27-29(17)20)28-5-7-32-8-6-28/h2-4,10,30H,5-9,11H2,1H3,(H2,25,31)
InChIKeyQFNURTIELMJFQR-UHFFFAOYSA-N
MW449.43 g/mol
LogP2.08
Rot. Bonds5

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

2-(hydroxymethyl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-ylimidazo[1,2-b]pyridazine-8-carboxamide (PubChem CID 121426192) has the molecular formula C21H22F3N5O3 and a molecular weight of 449.43 g/mol. Its IUPAC name is 2-(hydroxymethyl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-ylimidazo[1,2-b]pyridazine-8-carboxamide.

Molecular Properties

Compound Name2-(hydroxymethyl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-ylimidazo[1,2-b]pyridazine-8-carboxamide
PubChem CID121426192
Molecular FormulaC21H22F3N5O3
Molecular Weight449.43 g/mol
Exact Mass449.17
IUPAC Name2-(hydroxymethyl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-ylimidazo[1,2-b]pyridazine-8-carboxamide
SMILESCc1c(Cc2c(CO)nc3c(C(N)=O)cc(N4CCOCC4)nn23)cccc1C(F)(F)F
InChIInChI=1S/C21H22F3N5O3/c1-12-13(3-2-4-15(12)21(22,23)24)9-17-16(11-30)26-20-14(19(25)31)10-18(27-29(17)20)28-5-7-32-8-6-28/h2-4,10,30H,5-9,11H2,1H3,(H2,25,31)
InChIKeyQFNURTIELMJFQR-UHFFFAOYSA-N
XLogP2.08
TPSA105.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.43
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-ylimidazo[1,2-b]pyridazine-8-carboxamide?
The IUPAC name of 2-(hydroxymethyl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-ylimidazo[1,2-b]pyridazine-8-carboxamide (CID 121426192) is 2-(hydroxymethyl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-ylimidazo[1,2-b]pyridazine-8-carboxamide.
What is the SMILES notation for 2-(hydroxymethyl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-ylimidazo[1,2-b]pyridazine-8-carboxamide?
The canonical SMILES for 2-(hydroxymethyl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-ylimidazo[1,2-b]pyridazine-8-carboxamide is Cc1c(Cc2c(CO)nc3c(C(N)=O)cc(N4CCOCC4)nn23)cccc1C(F)(F)F.
What is the InChIKey of 2-(hydroxymethyl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-ylimidazo[1,2-b]pyridazine-8-carboxamide?
The InChIKey is QFNURTIELMJFQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N5O3/c1-12-13(3-2-4-15(12)21(22,23)24)9-17-16(11-30)26-20-14(19(25)31)10-18(27-29(17)20)28-5-7-32-8-6-28/h2-4,10,30H,5-9,11H2,1H3,(H2,25,31).
What are the key properties of 2-(hydroxymethyl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-ylimidazo[1,2-b]pyridazine-8-carboxamide?
2-(hydroxymethyl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-ylimidazo[1,2-b]pyridazine-8-carboxamide has a molecular weight of 449.43 g/mol, XLogP of 2.08, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-ylimidazo[1,2-b]pyridazine-8-carboxamide is sourced from PubChem (CID 121426192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).