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 |
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| PubChem CID | 121426299 |
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| Molecular Formula | C28H31F3N6O2 |
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| Molecular Weight | 540.59 g/mol |
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| Exact Mass | 540.25 |
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| 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 |
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| SMILES | Cc1nc2c(-c3ccnn3C3CCCCO3)cc(N3CCOCC3)nn2c1Cc1cccc(C(F)(F)F)c1C |
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| 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 |
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| InChIKey | CRXYXSGVYRPSCR-UHFFFAOYSA-N |
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| XLogP | 5.35 |
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| TPSA | 69.71 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 540.59 |
| LogP ≤ 5 | 5.35 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
Analyze 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 with MolForge
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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).