O30
N-(3-aminopropyl)-2-({[3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-1-yl]acetyl}amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
| Created: | 2010-07-23 |
| Last modified: | 2011-06-04 |
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Chemical Details | |
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| Formal Charge | 0 |
| Atom Count | 61 |
| Chiral Atom Count | 0 |
| Bond Count | 64 |
| Aromatic Bond Count | 10 |
Chemical Component Summary | |
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| Name | N-(3-aminopropyl)-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-(3-azanylpropyl)-2-[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide |
| Formula | C22 H28 F3 N5 O2 S |
| Molecular Weight | 483.55 |
| Type | NON-POLYMER |
Chemical Descriptors | |||
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| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | FC(F)(F)c1nn(c2c1CCCC2)CC(=O)Nc3sc4c(c3C(=O)NCCCN)CCCC4 |
| SMILES | CACTVS | 3.370 | NCCCNC(=O)c1c(NC(=O)Cn2nc(c3CCCCc23)C(F)(F)F)sc4CCCCc14 |
| SMILES | OpenEye OEToolkits | 1.7.0 | C1CCc2c(c(nn2CC(=O)Nc3c(c4c(s3)CCCC4)C(=O)NCCCN)C(F)(F)F)C1 |
| Canonical SMILES | CACTVS | 3.370 | NCCCNC(=O)c1c(NC(=O)Cn2nc(c3CCCCc23)C(F)(F)F)sc4CCCCc14 |
| Canonical SMILES | OpenEye OEToolkits | 1.7.0 | C1CCc2c(c(nn2CC(=O)Nc3c(c4c(s3)CCCC4)C(=O)NCCCN)C(F)(F)F)C1 |
| InChI | InChI | 1.03 | InChI=1S/C22H28F3N5O2S/c23-22(24,25)19-13-6-1-3-8-15(13)30(29-19)12-17(31)28-21-18(20(32)27-11-5-10-26)14-7-2-4-9-16(14)33-21/h1-12,26H2,(H,27,32)(H,28,31) |
| InChIKey | InChI | 1.03 | PLZLSUZBJUOGBC-UHFFFAOYSA-N |
Related Resource References
| Resource Name | Reference |
|---|---|
| PubChem | 49867420 |
| ChEMBL | CHEMBL1234894 |
