A1A6E
3-{(R)-amino[6-(trifluoromethyl)pyridin-3-yl]methyl}-4-cyclopropyl-6-ethyl-2-methyl-2,6-dihydro-7H-pyrazolo[3,4-c]pyridin-7-one
| Created: | 2024-09-12 |
| Last modified: | 2025-01-01 |
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Chemical Details | |
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| Formal Charge | 0 |
| Atom Count | 48 |
| Chiral Atom Count | 1 |
| Bond Count | 51 |
| Aromatic Bond Count | 11 |
Chemical Component Summary | |
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| Name | 3-{(R)-amino[6-(trifluoromethyl)pyridin-3-yl]methyl}-4-cyclopropyl-6-ethyl-2-methyl-2,6-dihydro-7H-pyrazolo[3,4-c]pyridin-7-one |
| Systematic Name (OpenEye OEToolkits) | 3-[(~{R})-azanyl-[6-(trifluoromethyl)pyridin-3-yl]methyl]-4-cyclopropyl-6-ethyl-2-methyl-pyrazolo[3,4-c]pyridin-7-one |
| Formula | C19 H20 F3 N5 O |
| Molecular Weight | 391.39 |
| Type | NON-POLYMER |
Chemical Descriptors | |||
|---|---|---|---|
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | FC(F)(F)c1ccc(cn1)C(N)c1c2C(=CN(CC)C(=O)c2nn1C)C1CC1 |
| SMILES | CACTVS | 3.385 | CCN1C=C(C2CC2)c3c([CH](N)c4ccc(nc4)C(F)(F)F)n(C)nc3C1=O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCN1C=C(c2c(nn(c2C(c3ccc(nc3)C(F)(F)F)N)C)C1=O)C4CC4 |
| Canonical SMILES | CACTVS | 3.385 | CCN1C=C(C2CC2)c3c([C@H](N)c4ccc(nc4)C(F)(F)F)n(C)nc3C1=O |
| Canonical SMILES | OpenEye OEToolkits | 2.0.7 | CCN1C=C(c2c(nn(c2[C@@H](c3ccc(nc3)C(F)(F)F)N)C)C1=O)C4CC4 |
| InChI | InChI | 1.06 | InChI=1S/C19H20F3N5O/c1-3-27-9-12(10-4-5-10)14-16(18(27)28)25-26(2)17(14)15(23)11-6-7-13(24-8-11)19(20,21)22/h6-10,15H,3-5,23H2,1-2H3/t15-/m1/s1 |
| InChIKey | InChI | 1.06 | FCUYAHDXEGMACQ-OAHLLOKOSA-N |
