A1BBP
Summary
| Name: | (1S,3R)-1-{[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl}-3-(trifluoromethyl)cyclohexan-1-ol |
| Formula: | C14 H17 F3 N4 O |
| Formal charge: | 0 |
| Formula weight: | 314.306 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | (1S,3R)-1-{[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl}-3-(trifluoromethyl)cyclohexan-1-ol |
| OpenEye OEToolkits | 3.1.0.0 | (1~{S},3~{R})-1-[(7~{H}-pyrrolo[2,3-d]pyrimidin-4-ylamino)methyl]-3-(trifluoromethyl)cyclohexan-1-ol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | FC(F)(F)C1CCCC(O)(C1)CNc1ncnc2[NH]ccc21 |
| InChI | InChI | 1.06 | InChI=1S/C14H17F3N4O/c15-14(16,17)9-2-1-4-13(22,6-9)7-19-12-10-3-5-18-11(10)20-8-21-12/h3,5,8-9,22H,1-2,4,6-7H2,(H2,18,19,20,21)/t9-,13+/m1/s1 |
| InChIKey | InChI | 1.06 | UCRFIFZIBZNWNI-RNCFNFMXSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | O[C@]1(CCC[C@H](C1)C(F)(F)F)CNc2ncnc3[nH]ccc23 |
| SMILES | CACTVS | 3.385 | O[C]1(CCC[CH](C1)C(F)(F)F)CNc2ncnc3[nH]ccc23 |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | c1c[nH]c2c1c(ncn2)NC[C@@]3(CCC[C@H](C3)C(F)(F)F)O |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | c1c[nH]c2c1c(ncn2)NCC3(CCCC(C3)C(F)(F)F)O |
