A1D6Z
Summary
| Name: | methyl 3-[4-[3-[[3-[(1-ethylsulfonylpiperidin-4-yl)carbamoyl]-1~{H}-pyrazol-4-yl]carbamoyl]-2,4-bis(fluoranyl)phenyl]piperidin-1-yl]-3-oxidanylidene-propanoate |
| Formula: | C27 H34 F2 N6 O7 S |
| Formal charge: | 0 |
| Formula weight: | 624.657 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | methyl 3-[4-[3-[[3-[(1-ethylsulfonylpiperidin-4-yl)carbamoyl]-1~{H}-pyrazol-4-yl]carbamoyl]-2,4-bis(fluoranyl)phenyl]piperidin-1-yl]-3-oxidanylidene-propanoate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C27H34F2N6O7S/c1-3-43(40,41)35-12-8-17(9-13-35)31-27(39)25-20(15-30-33-25)32-26(38)23-19(28)5-4-18(24(23)29)16-6-10-34(11-7-16)21(36)14-22(37)42-2/h4-5,15-17H,3,6-14H2,1-2H3,(H,30,33)(H,31,39)(H,32,38) |
| InChIKey | InChI | 1.06 | OBMZZZLLLARKHX-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC[S](=O)(=O)N1CCC(CC1)NC(=O)c2n[nH]cc2NC(=O)c3c(F)ccc(C4CCN(CC4)C(=O)CC(=O)OC)c3F |
| SMILES | CACTVS | 3.385 | CC[S](=O)(=O)N1CCC(CC1)NC(=O)c2n[nH]cc2NC(=O)c3c(F)ccc(C4CCN(CC4)C(=O)CC(=O)OC)c3F |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCS(=O)(=O)N1CCC(CC1)NC(=O)c2c(c[nH]n2)NC(=O)c3c(ccc(c3F)C4CCN(CC4)C(=O)CC(=O)OC)F |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCS(=O)(=O)N1CCC(CC1)NC(=O)c2c(c[nH]n2)NC(=O)c3c(ccc(c3F)C4CCN(CC4)C(=O)CC(=O)OC)F |
