(1S,2S,4S)-N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide;(1S,2R,4S)-N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide;N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]butanamide;N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-2-cyclohexylacetamide;N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]cyclopropanecarboxamide;N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-3-methylthiophene-2-carboxamide;N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-3-phenylpropanamide;N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]thiophene-2-carboxamide
C148H108Cl8F16N16O24S2 — CID 161194726
Data last refreshed: (MolForge compound catalog, from PubChem)
About (1S,2S,4S)-N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide;(1S,2R,4S)-N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide;N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]butanamide;N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-2-cyclohexylacetamide;N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]cyclopropanecarboxamide;N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-3-methylthiophene-2-carboxamide;N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-3-phenylpropanamide;N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]thiophene-2-carboxamide
(1S,2S,4S)-N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide;(1S,2R,4S)-N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide;N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]butanamide;N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-2-cyclohexylacetamide;N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]cyclopropanecarboxamide;N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-3-methylthiophene-2-carboxamide;N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-3-phenylpropanamide;N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]thiophene-2-carboxamide (PubChem CID 161194726) has the molecular formula C148H108Cl8F16N16O24S2 and a molecular weight of 3146.31 g/mol. Its IUPAC name is (1S,2S,4S)-N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide;(1S,2R,4S)-N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide;N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]butanamide;N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-2-cyclohexylacetamide;N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]cyclopropanecarboxamide;N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-3-methylthiophene-2-carboxamide;N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-3-phenylpropanamide;N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]thiophene-2-carboxamide.
Molecular Properties
| Compound Name | (1S,2S,4S)-N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide;(1S,2R,4S)-N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide;N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]butanamide;N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-2-cyclohexylacetamide;N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]cyclopropanecarboxamide;N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-3-methylthiophene-2-carboxamide;N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-3-phenylpropanamide;N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]thiophene-2-carboxamide |
|---|---|
| PubChem CID | 161194726 |
| Molecular Formula | C148H108Cl8F16N16O24S2 |
| Molecular Weight | 3146.31 g/mol |
| Exact Mass | 3140.44 |
| IUPAC Name | (1S,2S,4S)-N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide;(1S,2R,4S)-N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide;N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]butanamide;N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-2-cyclohexylacetamide;N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]cyclopropanecarboxamide;N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-3-methylthiophene-2-carboxamide;N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-3-phenylpropanamide;N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]thiophene-2-carboxamide |
| SMILES | CCCC(=O)Nc1ccc(-c2cc3c(cc2Cl)OC(F)(F)O3)cn1.Cc1ccsc1C(=O)Nc1ccc(-c2cc3c(cc2Cl)OC(F)(F)O3)cn1.O=C(CC1CCCCC1)Nc1ccc(-c2cc3c(cc2Cl)OC(F)(F)O3)cn1.O=C(CCc1ccccc1)Nc1ccc(-c2cc3c(cc2Cl)OC(F)(F)O3)cn1.O=C(Nc1ccc(-c2cc3c(cc2Cl)OC(F)(F)O3)cn1)C1CC1.O=C(Nc1ccc(-c2cc3c(cc2Cl)OC(F)(F)O3)cn1)[C@@H]1C[C@H]2C=C[C@@H]1C2.O=C(Nc1ccc(-c2cc3c(cc2Cl)OC(F)(F)O3)cn1)[C@H]1C[C@H]2C=C[C@@H]1C2.O=C(Nc1ccc(-c2cc3c(cc2Cl)OC(F)(F)O3)cn1)c1cccs1 |
| InChI | InChI=1S/C21H15ClF2N2O3.2C20H15ClF2N2O3.C20H19ClF2N2O3.C18H11ClF2N2O3S.C17H9ClF2N2O3S.C16H11ClF2N2O3.C16H13ClF2N2O3/c22-16-11-18-17(28-21(23,24)29-18)10-15(16)14-7-8-19(25-12-14)26-20(27)9-6-13-4-2-1-3-5-13;2*21-15-8-17-16(27-20(22,23)28-17)7-13(15)12-3-4-18(24-9-12)25-19(26)14-6-10-1-2-11(14)5-10;21-15-10-17-16(27-20(22,23)28-17)9-14(15)13-6-7-18(24-11-13)25-19(26)8-12-4-2-1-3-5-12;1-9-4-5-27-16(9)17(24)23-15-3-2-10(8-22-15)11-6-13-14(7-12(11)19)26-18(20,21)25-13;18-11-7-13-12(24-17(19,20)25-13)6-10(11)9-3-4-15(21-8-9)22-16(23)14-2-1-5-26-14;17-11-6-13-12(23-16(18,19)24-13)5-10(11)9-3-4-14(20-7-9)21-15(22)8-1-2-8;1-2-3-15(22)21-14-5-4-9(8-20-14)10-6-12-13(7-11(10)17)24-16(18,19)23-12/h1-5,7-8,10-12H,6,9H2,(H,25,26,27);2*1-4,7-11,14H,5-6H2,(H,24,25,26);6-7,9-12H,1-5,8H2,(H,24,25,26);2-8H,1H3,(H,22,23,24);1-8H,(H,21,22,23);3-8H,1-2H2,(H,20,21,22);4-8H,2-3H2,1H3,(H,20,21,22)/t;10-,11+,14+;10-,11+,14-;;;;;/m.00...../s1 |
| InChIKey | UUEPVSVFLVLPHZ-LANAEXLQSA-N |
| XLogP | 39.59 |
| TPSA | 483.60 Ų |
| H-Bond Donors | 8 |
| H-Bond Acceptors | 34 |
| Rotatable Bonds | 28 |
| Heavy Atoms | 214 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3146.31 |
| LogP ≤ 5 | 39.59 |
| H-Bond Donors ≤ 5 | 8 |
| H-Bond Acceptors ≤ 10 | 34 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'isolated_alkene', 'substructure': 'N/A'} |
|---|
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