C122H148F12N14O13 — CID 167683192
N-[2-cyano-5-[(E)-2-[4-(1,1-difluoroethyl)cyclohexyl]ethenyl]-6-methoxy-3-pyridinyl]prop-2-enamide;N-[5-[(E)-2-[4-(1,1-difluoroethyl)cyclohexyl]ethenyl]-2-(hydroxymethyl)-6-methoxy-3-pyridinyl]prop-2-enamide;N-[5-[(E)-2-[4-(1,1-difluoroethyl)cyclohexyl]ethenyl]-6-methoxy-2-phenyl-3-pyridinyl]prop-2-enamide;N-[5-[(E)-2-[4-(1,1-difluoroethyl)cyclohexyl]ethenyl]-6-methoxypyridazin-3-yl]prop-2-enamide;N-[5-[(E)-2-[4-(1,1-difluoroethyl)cyclohexyl]ethenyl]-6-methoxy-3-pyridinyl]but-2-ynamide;N-[5-[(E)-2-[4-(1,1-difluoroethyl)cyclohexyl]ethenyl]-6-methoxy-3-pyridinyl]prop-2-enamide (PubChem CID 167683192) has the molecular formula C122H148F12N14O13 and a molecular weight of 2246.59 g/mol. Its IUPAC name is N-[2-cyano-5-[(E)-2-[4-(1,1-difluoroethyl)cyclohexyl]ethenyl]-6-methoxy-3-pyridinyl]prop-2-enamide;N-[5-[(E)-2-[4-(1,1-difluoroethyl)cyclohexyl]ethenyl]-2-(hydroxymethyl)-6-methoxy-3-pyridinyl]prop-2-enamide;N-[5-[(E)-2-[4-(1,1-difluoroethyl)cyclohexyl]ethenyl]-6-methoxy-2-phenyl-3-pyridinyl]prop-2-enamide;N-[5-[(E)-2-[4-(1,1-difluoroethyl)cyclohexyl]ethenyl]-6-methoxypyridazin-3-yl]prop-2-enamide;N-[5-[(E)-2-[4-(1,1-difluoroethyl)cyclohexyl]ethenyl]-6-methoxy-3-pyridinyl]but-2-ynamide;N-[5-[(E)-2-[4-(1,1-difluoroethyl)cyclohexyl]ethenyl]-6-methoxy-3-pyridinyl]prop-2-enamide.
| Compound Name | N-[2-cyano-5-[(E)-2-[4-(1,1-difluoroethyl)cyclohexyl]ethenyl]-6-methoxy-3-pyridinyl]prop-2-enamide;N-[5-[(E)-2-[4-(1,1-difluoroethyl)cyclohexyl]ethenyl]-2-(hydroxymethyl)-6-methoxy-3-pyridinyl]prop-2-enamide;N-[5-[(E)-2-[4-(1,1-difluoroethyl)cyclohexyl]ethenyl]-6-methoxy-2-phenyl-3-pyridinyl]prop-2-enamide;N-[5-[(E)-2-[4-(1,1-difluoroethyl)cyclohexyl]ethenyl]-6-methoxypyridazin-3-yl]prop-2-enamide;N-[5-[(E)-2-[4-(1,1-difluoroethyl)cyclohexyl]ethenyl]-6-methoxy-3-pyridinyl]but-2-ynamide;N-[5-[(E)-2-[4-(1,1-difluoroethyl)cyclohexyl]ethenyl]-6-methoxy-3-pyridinyl]prop-2-enamide |
|---|---|
| PubChem CID | 167683192 |
| Molecular Formula | C122H148F12N14O13 |
| Molecular Weight | 2246.59 g/mol |
| Exact Mass | 2245.12 |
| IUPAC Name | N-[2-cyano-5-[(E)-2-[4-(1,1-difluoroethyl)cyclohexyl]ethenyl]-6-methoxy-3-pyridinyl]prop-2-enamide;N-[5-[(E)-2-[4-(1,1-difluoroethyl)cyclohexyl]ethenyl]-2-(hydroxymethyl)-6-methoxy-3-pyridinyl]prop-2-enamide;N-[5-[(E)-2-[4-(1,1-difluoroethyl)cyclohexyl]ethenyl]-6-methoxy-2-phenyl-3-pyridinyl]prop-2-enamide;N-[5-[(E)-2-[4-(1,1-difluoroethyl)cyclohexyl]ethenyl]-6-methoxypyridazin-3-yl]prop-2-enamide;N-[5-[(E)-2-[4-(1,1-difluoroethyl)cyclohexyl]ethenyl]-6-methoxy-3-pyridinyl]but-2-ynamide;N-[5-[(E)-2-[4-(1,1-difluoroethyl)cyclohexyl]ethenyl]-6-methoxy-3-pyridinyl]prop-2-enamide |
| SMILES | C=CC(=O)Nc1cc(/C=C/C2CCC(C(C)(F)F)CC2)c(OC)nc1-c1ccccc1.C=CC(=O)Nc1cc(/C=C/C2CCC(C(C)(F)F)CC2)c(OC)nc1C#N.C=CC(=O)Nc1cc(/C=C/C2CCC(C(C)(F)F)CC2)c(OC)nc1CO.C=CC(=O)Nc1cc(/C=C/C2CCC(C(C)(F)F)CC2)c(OC)nn1.C=CC(=O)Nc1cnc(OC)c(/C=C/C2CCC(C(C)(F)F)CC2)c1.CC#CC(=O)Nc1cnc(OC)c(/C=C/C2CCC(C(C)(F)F)CC2)c1 |
| InChI | InChI=1S/C25H28F2N2O2.C20H23F2N3O2.C20H26F2N2O3.C20H24F2N2O2.C19H24F2N2O2.C18H23F2N3O2/c1-4-22(30)28-21-16-19(13-10-17-11-14-20(15-12-17)25(2,26)27)24(31-3)29-23(21)18-8-6-5-7-9-18;1-4-18(26)24-16-11-14(19(27-3)25-17(16)12-23)8-5-13-6-9-15(10-7-13)20(2,21)22;1-4-18(26)23-16-11-14(19(27-3)24-17(16)12-25)8-5-13-6-9-15(10-7-13)20(2,21)22;1-4-5-18(25)24-17-12-15(19(26-3)23-13-17)9-6-14-7-10-16(11-8-14)20(2,21)22;1-4-17(24)23-16-11-14(18(25-3)22-12-16)8-5-13-6-9-15(10-7-13)19(2,20)21;1-4-16(24)21-15-11-13(17(25-3)23-22-15)8-5-12-6-9-14(10-7-12)18(2,19)20/h4-10,13,16-17,20H,1,11-12,14-15H2,2-3H3,(H,28,30);4-5,8,11,13,15H,1,6-7,9-10H2,2-3H3,(H,24,26);4-5,8,11,13,15,25H,1,6-7,9-10,12H2,2-3H3,(H,23,26);6,9,12-14,16H,7-8,10-11H2,1-3H3,(H,24,25);4-5,8,11-13,15H,1,6-7,9-10H2,2-3H3,(H,23,24);4-5,8,11-12,14H,1,6-7,9-10H2,2-3H3,(H,21,22,24)/b13-10+;2*8-5+;9-6+;2*8-5+ |
| InChIKey | VVFKTCUBEZLKGS-AFSHYLNGSA-N |
| XLogP | 28.40 |
| TPSA | 364.23 Ų |
| H-Bond Donors | 7 |
| H-Bond Acceptors | 21 |
| Rotatable Bonds | 37 |
| Heavy Atoms | 161 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2246.59 |
| LogP ≤ 5 | 28.40 |
| H-Bond Donors ≤ 5 | 7 |
| H-Bond Acceptors ≤ 10 | 21 |
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
|---|