C191H174Cl4F5N21O12 — CID 157196708
(1S,2R,4R)-N-[[2-chloro-4-(1-methylbenzimidazol-5-yl)phenyl]-deuteriomethyl]-N-[3-fluoro-5-[(E)-3-oxobut-1-enyl]phenyl]bicyclo[2.2.1]heptane-2-carboxamide;N-[[2-chloro-4-(1-methylbenzimidazol-5-yl)phenyl]-deuteriomethyl]-N-[5-[(E)-3-oxobut-1-enyl]-3-pyridinyl]cyclohexanecarboxamide;N-[[2-chloro-4-(1-methylbenzimidazol-5-yl)phenyl]methyl]-N-[3-fluoro-5-[(E)-3-oxobut-1-enyl]phenyl]cyclohexanecarboxamide;N-[[2-chloro-4-(1-methylbenzimidazol-5-yl)phenyl]methyl]-N-[5-[(E)-3-oxobut-1-enyl]-3-pyridinyl]benzamide;N-[[2-fluoro-4-(1-methylbenzimidazol-5-yl)phenyl]methyl]-N-[3-fluoro-5-[(E)-3-oxobut-1-enyl]phenyl]benzamide;(1S,2R,4R)-N-[[2-fluoro-4-(1-methylbenzimidazol-5-yl)phenyl]methyl]-N-[5-[(E)-3-oxobut-1-enyl]-3-pyridinyl]bicyclo[2.2.1]heptane-2-carboxamide (PubChem CID 157196708) has the molecular formula C191H174Cl4F5N21O12 and a molecular weight of 3194.44 g/mol. Its IUPAC name is (1S,2R,4R)-N-[[2-chloro-4-(1-methylbenzimidazol-5-yl)phenyl]-deuteriomethyl]-N-[3-fluoro-5-[(E)-3-oxobut-1-enyl]phenyl]bicyclo[2.2.1]heptane-2-carboxamide;N-[[2-chloro-4-(1-methylbenzimidazol-5-yl)phenyl]-deuteriomethyl]-N-[5-[(E)-3-oxobut-1-enyl]-3-pyridinyl]cyclohexanecarboxamide;N-[[2-chloro-4-(1-methylbenzimidazol-5-yl)phenyl]methyl]-N-[3-fluoro-5-[(E)-3-oxobut-1-enyl]phenyl]cyclohexanecarboxamide;N-[[2-chloro-4-(1-methylbenzimidazol-5-yl)phenyl]methyl]-N-[5-[(E)-3-oxobut-1-enyl]-3-pyridinyl]benzamide;N-[[2-fluoro-4-(1-methylbenzimidazol-5-yl)phenyl]methyl]-N-[3-fluoro-5-[(E)-3-oxobut-1-enyl]phenyl]benzamide;(1S,2R,4R)-N-[[2-fluoro-4-(1-methylbenzimidazol-5-yl)phenyl]methyl]-N-[5-[(E)-3-oxobut-1-enyl]-3-pyridinyl]bicyclo[2.2.1]heptane-2-carboxamide.
| Compound Name | (1S,2R,4R)-N-[[2-chloro-4-(1-methylbenzimidazol-5-yl)phenyl]-deuteriomethyl]-N-[3-fluoro-5-[(E)-3-oxobut-1-enyl]phenyl]bicyclo[2.2.1]heptane-2-carboxamide;N-[[2-chloro-4-(1-methylbenzimidazol-5-yl)phenyl]-deuteriomethyl]-N-[5-[(E)-3-oxobut-1-enyl]-3-pyridinyl]cyclohexanecarboxamide;N-[[2-chloro-4-(1-methylbenzimidazol-5-yl)phenyl]methyl]-N-[3-fluoro-5-[(E)-3-oxobut-1-enyl]phenyl]cyclohexanecarboxamide;N-[[2-chloro-4-(1-methylbenzimidazol-5-yl)phenyl]methyl]-N-[5-[(E)-3-oxobut-1-enyl]-3-pyridinyl]benzamide;N-[[2-fluoro-4-(1-methylbenzimidazol-5-yl)phenyl]methyl]-N-[3-fluoro-5-[(E)-3-oxobut-1-enyl]phenyl]benzamide;(1S,2R,4R)-N-[[2-fluoro-4-(1-methylbenzimidazol-5-yl)phenyl]methyl]-N-[5-[(E)-3-oxobut-1-enyl]-3-pyridinyl]bicyclo[2.2.1]heptane-2-carboxamide |
|---|---|
| PubChem CID | 157196708 |
| Molecular Formula | C191H174Cl4F5N21O12 |
| Molecular Weight | 3194.44 g/mol |
| Exact Mass | 3190.25 |
| IUPAC Name | (1S,2R,4R)-N-[[2-chloro-4-(1-methylbenzimidazol-5-yl)phenyl]-deuteriomethyl]-N-[3-fluoro-5-[(E)-3-oxobut-1-enyl]phenyl]bicyclo[2.2.1]heptane-2-carboxamide;N-[[2-chloro-4-(1-methylbenzimidazol-5-yl)phenyl]-deuteriomethyl]-N-[5-[(E)-3-oxobut-1-enyl]-3-pyridinyl]cyclohexanecarboxamide;N-[[2-chloro-4-(1-methylbenzimidazol-5-yl)phenyl]methyl]-N-[3-fluoro-5-[(E)-3-oxobut-1-enyl]phenyl]cyclohexanecarboxamide;N-[[2-chloro-4-(1-methylbenzimidazol-5-yl)phenyl]methyl]-N-[5-[(E)-3-oxobut-1-enyl]-3-pyridinyl]benzamide;N-[[2-fluoro-4-(1-methylbenzimidazol-5-yl)phenyl]methyl]-N-[3-fluoro-5-[(E)-3-oxobut-1-enyl]phenyl]benzamide;(1S,2R,4R)-N-[[2-fluoro-4-(1-methylbenzimidazol-5-yl)phenyl]methyl]-N-[5-[(E)-3-oxobut-1-enyl]-3-pyridinyl]bicyclo[2.2.1]heptane-2-carboxamide |
| SMILES | CC(=O)/C=C/c1cc(F)cc(N(Cc2ccc(-c3ccc4c(c3)ncn4C)cc2Cl)C(=O)C2CCCCC2)c1.CC(=O)/C=C/c1cc(F)cc(N(Cc2ccc(-c3ccc4c(c3)ncn4C)cc2F)C(=O)c2ccccc2)c1.CC(=O)/C=C/c1cncc(N(Cc2ccc(-c3ccc4c(c3)ncn4C)cc2Cl)C(=O)c2ccccc2)c1.CC(=O)/C=C/c1cncc(N(Cc2ccc(-c3ccc4c(c3)ncn4C)cc2F)C(=O)[C@@H]2C[C@@H]3CC[C@H]2C3)c1.[2H]C(c1ccc(-c2ccc3c(c2)ncn3C)cc1Cl)N(C(=O)C1CCCCC1)c1cncc(/C=C/C(C)=O)c1.[2H]C(c1ccc(-c2ccc3c(c2)ncn3C)cc1Cl)N(C(=O)[C@@H]1C[C@@H]2CC[C@H]1C2)c1cc(F)cc(/C=C/C(C)=O)c1 |
| InChI | InChI=1S/C33H31ClFN3O2.C32H31ClFN3O2.C32H25F2N3O2.C32H31FN4O2.C31H31ClN4O2.C31H25ClN4O2/c1-20(39)3-4-22-12-27(35)17-28(13-22)38(33(40)29-14-21-5-6-25(29)11-21)18-26-8-7-23(15-30(26)34)24-9-10-32-31(16-24)36-19-37(32)2;1-21(38)8-9-22-14-27(34)18-28(15-22)37(32(39)23-6-4-3-5-7-23)19-26-11-10-24(16-29(26)33)25-12-13-31-30(17-25)35-20-36(31)2;1-21(38)8-9-22-14-27(33)18-28(15-22)37(32(39)23-6-4-3-5-7-23)19-26-11-10-24(16-29(26)34)25-12-13-31-30(17-25)35-20-36(31)2;1-20(38)3-4-22-12-27(17-34-16-22)37(32(39)28-13-21-5-6-25(28)11-21)18-26-8-7-23(14-29(26)33)24-9-10-31-30(15-24)35-19-36(31)2;2*1-21(37)8-9-22-14-27(18-33-17-22)36(31(38)23-6-4-3-5-7-23)19-26-11-10-24(15-28(26)32)25-12-13-30-29(16-25)34-20-35(30)2/h3-4,7-10,12-13,15-17,19,21,25,29H,5-6,11,14,18H2,1-2H3;8-18,20,23H,3-7,19H2,1-2H3;3-18,20H,19H2,1-2H3;3-4,7-10,12,14-17,19,21,25,28H,5-6,11,13,18H2,1-2H3;8-18,20,23H,3-7,19H2,1-2H3;3-18,20H,19H2,1-2H3/b4-3+;2*9-8+;4-3+;2*9-8+/t21-,25+,29-;;;21-,25+,28-;;/m1..1../s1/i18D;;;;19D;/t18?,21-,25+,29-;;;;; |
| InChIKey | AQIGIIFJOHJICF-GLJIWOMTSA-N |
| XLogP | 42.41 |
| TPSA | 369.87 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 27 |
| Rotatable Bonds | 42 |
| Heavy Atoms | 233 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3194.44 |
| LogP ≤ 5 | 42.41 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 27 |
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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