C101H96FN21O9 — CID 158656853
2-(3-fluoro-2-pyridinyl)-6-methyl-1H-benzimidazole;[2-[5-(2-methoxyethoxy)-2-pyridinyl]-3H-benzimidazol-5-yl]methanol;2-[5-(2-methoxyethoxy)-2-pyridinyl]-6-methyl-1H-benzimidazole;[2-(3-methoxy-2-pyridinyl)-3H-benzimidazol-5-yl]methanol;6-methyl-2-(3-methyl-2-pyridinyl)-1H-benzimidazole;[2-(3-methyl-2-pyridinyl)-3H-benzimidazol-5-yl]methanol;[2-(5-methyl-2-pyridinyl)-3H-benzimidazol-5-yl]methanol (PubChem CID 158656853) has the molecular formula C101H96FN21O9 and a molecular weight of 1767.01 g/mol. Its IUPAC name is 2-(3-fluoro-2-pyridinyl)-6-methyl-1H-benzimidazole;[2-[5-(2-methoxyethoxy)-2-pyridinyl]-3H-benzimidazol-5-yl]methanol;2-[5-(2-methoxyethoxy)-2-pyridinyl]-6-methyl-1H-benzimidazole;[2-(3-methoxy-2-pyridinyl)-3H-benzimidazol-5-yl]methanol;6-methyl-2-(3-methyl-2-pyridinyl)-1H-benzimidazole;[2-(3-methyl-2-pyridinyl)-3H-benzimidazol-5-yl]methanol;[2-(5-methyl-2-pyridinyl)-3H-benzimidazol-5-yl]methanol.
| Compound Name | 2-(3-fluoro-2-pyridinyl)-6-methyl-1H-benzimidazole;[2-[5-(2-methoxyethoxy)-2-pyridinyl]-3H-benzimidazol-5-yl]methanol;2-[5-(2-methoxyethoxy)-2-pyridinyl]-6-methyl-1H-benzimidazole;[2-(3-methoxy-2-pyridinyl)-3H-benzimidazol-5-yl]methanol;6-methyl-2-(3-methyl-2-pyridinyl)-1H-benzimidazole;[2-(3-methyl-2-pyridinyl)-3H-benzimidazol-5-yl]methanol;[2-(5-methyl-2-pyridinyl)-3H-benzimidazol-5-yl]methanol |
|---|---|
| PubChem CID | 158656853 |
| Molecular Formula | C101H96FN21O9 |
| Molecular Weight | 1767.01 g/mol |
| Exact Mass | 1765.77 |
| IUPAC Name | 2-(3-fluoro-2-pyridinyl)-6-methyl-1H-benzimidazole;[2-[5-(2-methoxyethoxy)-2-pyridinyl]-3H-benzimidazol-5-yl]methanol;2-[5-(2-methoxyethoxy)-2-pyridinyl]-6-methyl-1H-benzimidazole;[2-(3-methoxy-2-pyridinyl)-3H-benzimidazol-5-yl]methanol;6-methyl-2-(3-methyl-2-pyridinyl)-1H-benzimidazole;[2-(3-methyl-2-pyridinyl)-3H-benzimidazol-5-yl]methanol;[2-(5-methyl-2-pyridinyl)-3H-benzimidazol-5-yl]methanol |
| SMILES | COCCOc1ccc(-c2nc3ccc(C)cc3[nH]2)nc1.COCCOc1ccc(-c2nc3ccc(CO)cc3[nH]2)nc1.COc1cccnc1-c1nc2ccc(CO)cc2[nH]1.Cc1ccc(-c2nc3ccc(CO)cc3[nH]2)nc1.Cc1ccc2nc(-c3ncccc3C)[nH]c2c1.Cc1ccc2nc(-c3ncccc3F)[nH]c2c1.Cc1cccnc1-c1nc2ccc(CO)cc2[nH]1 |
| InChI | InChI=1S/C16H17N3O3.C16H17N3O2.C14H13N3O2.2C14H13N3O.C14H13N3.C13H10FN3/c1-21-6-7-22-12-3-5-14(17-9-12)16-18-13-4-2-11(10-20)8-15(13)19-16;1-11-3-5-13-15(9-11)19-16(18-13)14-6-4-12(10-17-14)21-8-7-20-2;1-19-12-3-2-6-15-13(12)14-16-10-5-4-9(8-18)7-11(10)17-14;1-9-2-4-12(15-7-9)14-16-11-5-3-10(8-18)6-13(11)17-14;1-9-3-2-6-15-13(9)14-16-11-5-4-10(8-18)7-12(11)17-14;1-9-5-6-11-12(8-9)17-14(16-11)13-10(2)4-3-7-15-13;1-8-4-5-10-11(7-8)17-13(16-10)12-9(14)3-2-6-15-12/h2-5,8-9,20H,6-7,10H2,1H3,(H,18,19);3-6,9-10H,7-8H2,1-2H3,(H,18,19);2-7,18H,8H2,1H3,(H,16,17);2*2-7,18H,8H2,1H3,(H,16,17);3-8H,1-2H3,(H,16,17);2-7H,1H3,(H,16,17) |
| InChIKey | ICGBXKSIUPACSD-UHFFFAOYSA-N |
| XLogP | 18.39 |
| TPSA | 418.06 Ų |
| H-Bond Donors | 11 |
| H-Bond Acceptors | 23 |
| Rotatable Bonds | 20 |
| Heavy Atoms | 132 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1767.01 |
| LogP ≤ 5 | 18.39 |
| H-Bond Donors ≤ 5 | 11 |
| H-Bond Acceptors ≤ 10 | 23 |
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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