O27
N-[(3R)-pyrrolidin-3-yl]-2-({[3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-1-yl]acetyl}amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
| Created: | 2010-07-30 |
| Last modified: | 2012-08-01 |
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Chemical Details | |
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| Formal Charge | 0 |
| Atom Count | 62 |
| Chiral Atom Count | 1 |
| Bond Count | 66 |
| Aromatic Bond Count | 10 |
Chemical Component Summary | |
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| Name | N-[(3R)-pyrrolidin-3-yl]-2-({[3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-1-yl]acetyl}amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide |
| Systematic Name (OpenEye OEToolkits) | N-[(3R)-pyrrolidin-3-yl]-2-[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide |
| Formula | C23 H28 F3 N5 O2 S |
| Molecular Weight | 495.561 |
| Type | PEPTIDE-LIKE |
Chemical Descriptors | |||
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| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | FC(F)(F)c1nn(c2c1CCCC2)CC(=O)Nc3sc5c(c3C(=O)NC4CCNC4)CCCC5 |
| SMILES | CACTVS | 3.370 | FC(F)(F)c1nn(CC(=O)Nc2sc3CCCCc3c2C(=O)N[CH]4CCNC4)c5CCCCc15 |
| SMILES | OpenEye OEToolkits | 1.7.6 | C1CCc2c(c(nn2CC(=O)Nc3c(c4c(s3)CCCC4)C(=O)NC5CCNC5)C(F)(F)F)C1 |
| Canonical SMILES | CACTVS | 3.370 | FC(F)(F)c1nn(CC(=O)Nc2sc3CCCCc3c2C(=O)N[C@@H]4CCNC4)c5CCCCc15 |
| Canonical SMILES | OpenEye OEToolkits | 1.7.6 | C1CCc2c(c(nn2CC(=O)Nc3c(c4c(s3)CCCC4)C(=O)N[C@@H]5CCNC5)C(F)(F)F)C1 |
| InChI | InChI | 1.03 | InChI=1S/C23H28F3N5O2S/c24-23(25,26)20-14-5-1-3-7-16(14)31(30-20)12-18(32)29-22-19(15-6-2-4-8-17(15)34-22)21(33)28-13-9-10-27-11-13/h13,27H,1-12H2,(H,28,33)(H,29,32)/t13-/m1/s1 |
| InChIKey | InChI | 1.03 | CFYCEUGQUDABFL-CYBMUJFWSA-N |
Related Resource References
| Resource Name | Reference |
|---|---|
| PubChem | 46947824 |
| ChEMBL | CHEMBL1234889 |
