E7M
Summary
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 |
Formula: | C30 H29 F3 N6 O2 |
Formal charge: | 0 |
Formula weight: | 562.585 Da |
Component type: | NON-POLYMER |
Chemical Identifiers
Program | Version | Name |
ACDLabs | 12.01 | 3-[(imidazo[1,2-b]pyridazin-3-yl)ethynyl]-4-methyl-N-[4-({[2-(morpholin-4-yl)ethyl]amino}methyl)-3-(trifluoromethyl)phenyl]benzamide |
OpenEye OEToolkits | 2.0.6 | 3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-~{N}-[4-[(2-morpholin-4-ylethylamino)methyl]-3-(trifluoromethyl)phenyl]benzamide |
Chemical Descriptors
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 |
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 |
SMILES_CANONICAL | CACTVS | 3.385 | Cc1ccc(cc1C#Cc2cnc3cccnn23)C(=O)Nc4ccc(CNCCN5CCOCC5)c(c4)C(F)(F)F |
SMILES | CACTVS | 3.385 | Cc1ccc(cc1C#Cc2cnc3cccnn23)C(=O)Nc4ccc(CNCCN5CCOCC5)c(c4)C(F)(F)F |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | Cc1ccc(cc1C#Cc2cnc3n2nccc3)C(=O)Nc4ccc(c(c4)C(F)(F)F)CNCCN5CCOCC5 |
SMILES | OpenEye OEToolkits | 2.0.6 | Cc1ccc(cc1C#Cc2cnc3n2nccc3)C(=O)Nc4ccc(c(c4)C(F)(F)F)CNCCN5CCOCC5 |