E7M
3-[(imidazo[1,2-b]pyridazin-3-yl)ethynyl]-4-methyl-N-[4-({[2-(morpholin-4-yl)ethyl]amino}methyl)-3-(trifluoromethyl)phenyl]benzamide
| Created: | 2017-12-06 |
| Last modified: | 2020-09-23 |
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Chemical Details | |
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| Formal Charge | 0 |
| Atom Count | 70 |
| Chiral Atom Count | 0 |
| Bond Count | 74 |
| Aromatic Bond Count | 22 |
Chemical Component Summary | |
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| Name | 3-[(imidazo[1,2-b]pyridazin-3-yl)ethynyl]-4-methyl-N-[4-({[2-(morpholin-4-yl)ethyl]amino}methyl)-3-(trifluoromethyl)phenyl]benzamide |
| Systematic Name (OpenEye OEToolkits) | 3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-~{N}-[4-[(2-morpholin-4-ylethylamino)methyl]-3-(trifluoromethyl)phenyl]benzamide |
| Formula | C30 H29 F3 N6 O2 |
| Molecular Weight | 562.585 |
| Type | NON-POLYMER |
Chemical Descriptors | |||
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| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | c5c4ncc(C#Cc1c(C)ccc(c1)C(Nc2cc(c(cc2)CNCCN3CCOCC3)C(F)(F)F)=O)n4ncc5 |
| SMILES | CACTVS | 3.385 | Cc1ccc(cc1C#Cc2cnc3cccnn23)C(=O)Nc4ccc(CNCCN5CCOCC5)c(c4)C(F)(F)F |
| SMILES | OpenEye OEToolkits | 2.0.6 | Cc1ccc(cc1C#Cc2cnc3n2nccc3)C(=O)Nc4ccc(c(c4)C(F)(F)F)CNCCN5CCOCC5 |
| Canonical SMILES | CACTVS | 3.385 | Cc1ccc(cc1C#Cc2cnc3cccnn23)C(=O)Nc4ccc(CNCCN5CCOCC5)c(c4)C(F)(F)F |
| Canonical SMILES | OpenEye OEToolkits | 2.0.6 | Cc1ccc(cc1C#Cc2cnc3n2nccc3)C(=O)Nc4ccc(c(c4)C(F)(F)F)CNCCN5CCOCC5 |
| InChI | InChI | 1.03 | InChI=1S/C30H29F3N6O2/c1-21-4-5-23(17-22(21)7-9-26-20-35-28-3-2-10-36-39(26)28)29(40)37-25-8-6-24(27(18-25)30(31,32)33)19-34-11-12-38-13-15-41-16-14-38/h2-6,8,10,17-18,20,34H,11-16,19H2,1H3,(H,37,40) |
| InChIKey | InChI | 1.03 | QSTONUKHARWXAU-UHFFFAOYSA-N |
Related Resource References
| Resource Name | Reference |
|---|---|
| PubChem | 154585730 |
