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

C28H31F3N6O2 — CID 121426299

About 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

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 (PubChem CID 121426299) has the molecular formula C28H31F3N6O2 and a molecular weight of 540.59 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 121426299
• Molecular Formula: C28H31F3N6O2
• Molecular Weight: 540.59 g/mol
• Exact Mass: 540.25
• IUPAC Name: 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
• SMILES: Cc1nc2c(-c3ccnn3C3CCCCO3)cc(N3CCOCC3)nn2c1Cc1cccc(C(F)(F)F)c1C
• InChI: InChI=1S/C28H31F3N6O2/c1-18-20(6-5-7-22(18)28(29,30)31)16-24-19(2)33-27-21(17-25(34-37(24)27)35-11-14-38-15-12-35)23-9-10-32-36(23)26-8-3-4-13-39-26/h5-7,9-10,17,26H,3-4,8,11-16H2,1-2H3
• InChIKey: CRXYXSGVYRPSCR-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 69.71 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.59
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is Cc1nc2c(-c3ccnn3C3CCCCO3)cc(N3CCOCC3)nn2c1Cc1cccc(C(F)(F)F)c1C.

What is the InChIKey of 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?

The InChIKey is CRXYXSGVYRPSCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F3N6O2/c1-18-20(6-5-7-22(18)28(29,30)31)16-24-19(2)33-27-21(17-25(34-37(24)27)35-11-14-38-15-12-35)23-9-10-32-36(23)26-8-3-4-13-39-26/h5-7,9-10,17,26H,3-4,8,11-16H2,1-2H3.

What are the key properties of 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?

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 has a molecular weight of 540.59 g/mol, XLogP of 5.35, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 121426299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).