68K
Summary
| Name: | N-(6-{2-[2-(2-amino-3-{3-[(3,3-dimethylbutyl)amino]-3-oxopropyl}quinolin-6-yl)phenyl]ethyl}pyridin-3-yl)-4-fluorobenzamide |
| Formula: | C38 H40 F N5 O2 |
| Formal charge: | 0 |
| Formula weight: | 617.755 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-(6-{2-[2-(2-amino-3-{3-[(3,3-dimethylbutyl)amino]-3-oxopropyl}quinolin-6-yl)phenyl]ethyl}pyridin-3-yl)-4-fluorobenzamide |
| OpenEye OEToolkits | 2.0.4 | ~{N}-[6-[2-[2-[2-azanyl-3-[3-(3,3-dimethylbutylamino)-3-oxidanylidene-propyl]quinolin-6-yl]phenyl]ethyl]pyridin-3-yl]-4-fluoranyl-benzamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | CC(CCNC(CCc1c(N)nc2c(c1)cc(cc2)c3c(cccc3)CCc4ccc(cn4)NC(c5ccc(cc5)F)=O)=O)(C)C |
| InChI | InChI | 1.03 | InChI=1S/C38H40FN5O2/c1-38(2,3)20-21-41-35(45)19-12-28-23-29-22-27(11-18-34(29)44-36(28)40)33-7-5-4-6-25(33)10-15-31-16-17-32(24-42-31)43-37(46)26-8-13-30(39)14-9-26/h4-9,11,13-14,16-18,22-24H,10,12,15,19-21H2,1-3H3,(H2,40,44)(H,41,45)(H,43,46) |
| InChIKey | InChI | 1.03 | RTOUKFMBOVMEOT-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)(C)CCNC(=O)CCc1cc2cc(ccc2nc1N)c3ccccc3CCc4ccc(NC(=O)c5ccc(F)cc5)cn4 |
| SMILES | CACTVS | 3.385 | CC(C)(C)CCNC(=O)CCc1cc2cc(ccc2nc1N)c3ccccc3CCc4ccc(NC(=O)c5ccc(F)cc5)cn4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.4 | CC(C)(C)CCNC(=O)CCc1cc2cc(ccc2nc1N)c3ccccc3CCc4ccc(cn4)NC(=O)c5ccc(cc5)F |
| SMILES | OpenEye OEToolkits | 2.0.4 | CC(C)(C)CCNC(=O)CCc1cc2cc(ccc2nc1N)c3ccccc3CCc4ccc(cn4)NC(=O)c5ccc(cc5)F |
