C126H153F10N13O13 — CID 167567141
N-[2-cyano-5-[(E)-2-[4-(1,1-difluoroethyl)cyclohexyl]ethenyl]-6-methoxy-3-pyridinyl]prop-2-enamide;(E)-3-cyano-N-[5-[(E)-2-(4-fluoro-4-methylcyclohexyl)ethenyl]-6-methoxy-3-pyridinyl]prop-2-enamide;N-[6-cyclopropyl-4-[(E)-2-[4-(1,1-difluoroethyl)cyclohexyl]ethenyl]-5-methoxy-2-pyridinyl]prop-2-enamide;N-[3-[(E)-2-[4-(1,1-difluoroethyl)cyclohexyl]ethenyl]-4-methoxyphenyl]prop-2-enamide;N-[4-[(E)-2-[4-(1,1-difluoroethyl)cyclohexyl]ethenyl]-5-methoxy-2-pyridinyl]-N-(2-hydroxyethyl)prop-2-enamide;N-[5-[(E)-2-(4-fluoro-4-methylcyclohexyl)ethenyl]-6-methoxy-3-pyridinyl]-2-phenylprop-2-enamide (PubChem CID 167567141) has the molecular formula C126H153F10N13O13 and a molecular weight of 2247.67 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;(E)-3-cyano-N-[5-[(E)-2-(4-fluoro-4-methylcyclohexyl)ethenyl]-6-methoxy-3-pyridinyl]prop-2-enamide;N-[6-cyclopropyl-4-[(E)-2-[4-(1,1-difluoroethyl)cyclohexyl]ethenyl]-5-methoxy-2-pyridinyl]prop-2-enamide;N-[3-[(E)-2-[4-(1,1-difluoroethyl)cyclohexyl]ethenyl]-4-methoxyphenyl]prop-2-enamide;N-[4-[(E)-2-[4-(1,1-difluoroethyl)cyclohexyl]ethenyl]-5-methoxy-2-pyridinyl]-N-(2-hydroxyethyl)prop-2-enamide;N-[5-[(E)-2-(4-fluoro-4-methylcyclohexyl)ethenyl]-6-methoxy-3-pyridinyl]-2-phenylprop-2-enamide.
| Compound Name | N-[2-cyano-5-[(E)-2-[4-(1,1-difluoroethyl)cyclohexyl]ethenyl]-6-methoxy-3-pyridinyl]prop-2-enamide;(E)-3-cyano-N-[5-[(E)-2-(4-fluoro-4-methylcyclohexyl)ethenyl]-6-methoxy-3-pyridinyl]prop-2-enamide;N-[6-cyclopropyl-4-[(E)-2-[4-(1,1-difluoroethyl)cyclohexyl]ethenyl]-5-methoxy-2-pyridinyl]prop-2-enamide;N-[3-[(E)-2-[4-(1,1-difluoroethyl)cyclohexyl]ethenyl]-4-methoxyphenyl]prop-2-enamide;N-[4-[(E)-2-[4-(1,1-difluoroethyl)cyclohexyl]ethenyl]-5-methoxy-2-pyridinyl]-N-(2-hydroxyethyl)prop-2-enamide;N-[5-[(E)-2-(4-fluoro-4-methylcyclohexyl)ethenyl]-6-methoxy-3-pyridinyl]-2-phenylprop-2-enamide |
|---|---|
| PubChem CID | 167567141 |
| Molecular Formula | C126H153F10N13O13 |
| Molecular Weight | 2247.67 g/mol |
| Exact Mass | 2246.16 |
| IUPAC Name | N-[2-cyano-5-[(E)-2-[4-(1,1-difluoroethyl)cyclohexyl]ethenyl]-6-methoxy-3-pyridinyl]prop-2-enamide;(E)-3-cyano-N-[5-[(E)-2-(4-fluoro-4-methylcyclohexyl)ethenyl]-6-methoxy-3-pyridinyl]prop-2-enamide;N-[6-cyclopropyl-4-[(E)-2-[4-(1,1-difluoroethyl)cyclohexyl]ethenyl]-5-methoxy-2-pyridinyl]prop-2-enamide;N-[3-[(E)-2-[4-(1,1-difluoroethyl)cyclohexyl]ethenyl]-4-methoxyphenyl]prop-2-enamide;N-[4-[(E)-2-[4-(1,1-difluoroethyl)cyclohexyl]ethenyl]-5-methoxy-2-pyridinyl]-N-(2-hydroxyethyl)prop-2-enamide;N-[5-[(E)-2-(4-fluoro-4-methylcyclohexyl)ethenyl]-6-methoxy-3-pyridinyl]-2-phenylprop-2-enamide |
| SMILES | C=C(C(=O)Nc1cnc(OC)c(/C=C/C2CCC(C)(F)CC2)c1)c1ccccc1.C=CC(=O)N(CCO)c1cc(/C=C/C2CCC(C(C)(F)F)CC2)c(OC)cn1.C=CC(=O)Nc1cc(/C=C/C2CCC(C(C)(F)F)CC2)c(OC)c(C2CC2)n1.C=CC(=O)Nc1cc(/C=C/C2CCC(C(C)(F)F)CC2)c(OC)nc1C#N.C=CC(=O)Nc1ccc(OC)c(/C=C/C2CCC(C(C)(F)F)CC2)c1.COc1ncc(NC(=O)/C=C/C#N)cc1/C=C/C1CCC(C)(F)CC1 |
| InChI | InChI=1S/C24H27FN2O2.C22H28F2N2O2.C21H28F2N2O3.C20H23F2N3O2.C20H25F2NO2.C19H22FN3O2/c1-17(19-7-5-4-6-8-19)22(28)27-21-15-20(23(29-3)26-16-21)10-9-18-11-13-24(2,25)14-12-18;1-4-19(27)25-18-13-16(21(28-3)20(26-18)15-9-10-15)8-5-14-6-11-17(12-7-14)22(2,23)24;1-4-20(27)25(11-12-26)19-13-16(18(28-3)14-24-19)8-5-15-6-9-17(10-7-15)21(2,22)23;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;1-4-19(24)23-17-11-12-18(25-3)15(13-17)8-5-14-6-9-16(10-7-14)20(2,21)22;1-19(20)9-7-14(8-10-19)5-6-15-12-16(13-22-18(15)25-2)23-17(24)4-3-11-21/h4-10,15-16,18H,1,11-14H2,2-3H3,(H,27,28);4-5,8,13-15,17H,1,6-7,9-12H2,2-3H3,(H,25,26,27);4-5,8,13-15,17,26H,1,6-7,9-12H2,2-3H3;4-5,8,11,13,15H,1,6-7,9-10H2,2-3H3,(H,24,26);4-5,8,11-14,16H,1,6-7,9-10H2,2-3H3,(H,23,24);3-6,12-14H,7-10H2,1-2H3,(H,23,24)/b10-9+;4*8-5+;4-3+,6-5+ |
| InChIKey | FKVLATARFMHFCI-ZGUABLIBSA-N |
| XLogP | 29.21 |
| TPSA | 353.45 Ų |
| H-Bond Donors | 6 |
| H-Bond Acceptors | 20 |
| Rotatable Bonds | 38 |
| Heavy Atoms | 162 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2247.67 |
| LogP ≤ 5 | 29.21 |
| H-Bond Donors ≤ 5 | 6 |
| H-Bond Acceptors ≤ 10 | 20 |
| Structural Alerts | {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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