C102H100F4N20O8 — CID 158411225
2-[1-[2-(4-fluorophenyl)ethyl]-4-[[methyl(pyridin-2-ylmethyl)amino]methyl]imidazol-2-yl]pyridine-4-carboxylic acid;2-[1-[2-(4-fluorophenyl)ethyl]-5-[[methyl(pyridin-2-ylmethyl)amino]methyl]imidazol-2-yl]pyridine-4-carboxylic acid;1-[2-[1-[2-(4-fluorophenyl)ethyl]-4-[[methyl(pyridin-2-ylmethyl)amino]methyl]imidazol-2-yl]-4-pyridinyl]-2-hydroxyethanone;1-[2-[1-[2-(4-fluorophenyl)ethyl]-5-[[methyl(pyridin-2-ylmethyl)amino]methyl]imidazol-2-yl]-4-pyridinyl]-2-hydroxyethanone (PubChem CID 158411225) has the molecular formula C102H100F4N20O8 and a molecular weight of 1810.05 g/mol. Its IUPAC name is 2-[1-[2-(4-fluorophenyl)ethyl]-4-[[methyl(pyridin-2-ylmethyl)amino]methyl]imidazol-2-yl]pyridine-4-carboxylic acid;2-[1-[2-(4-fluorophenyl)ethyl]-5-[[methyl(pyridin-2-ylmethyl)amino]methyl]imidazol-2-yl]pyridine-4-carboxylic acid;1-[2-[1-[2-(4-fluorophenyl)ethyl]-4-[[methyl(pyridin-2-ylmethyl)amino]methyl]imidazol-2-yl]-4-pyridinyl]-2-hydroxyethanone;1-[2-[1-[2-(4-fluorophenyl)ethyl]-5-[[methyl(pyridin-2-ylmethyl)amino]methyl]imidazol-2-yl]-4-pyridinyl]-2-hydroxyethanone.
| Compound Name | 2-[1-[2-(4-fluorophenyl)ethyl]-4-[[methyl(pyridin-2-ylmethyl)amino]methyl]imidazol-2-yl]pyridine-4-carboxylic acid;2-[1-[2-(4-fluorophenyl)ethyl]-5-[[methyl(pyridin-2-ylmethyl)amino]methyl]imidazol-2-yl]pyridine-4-carboxylic acid;1-[2-[1-[2-(4-fluorophenyl)ethyl]-4-[[methyl(pyridin-2-ylmethyl)amino]methyl]imidazol-2-yl]-4-pyridinyl]-2-hydroxyethanone;1-[2-[1-[2-(4-fluorophenyl)ethyl]-5-[[methyl(pyridin-2-ylmethyl)amino]methyl]imidazol-2-yl]-4-pyridinyl]-2-hydroxyethanone |
|---|---|
| PubChem CID | 158411225 |
| Molecular Formula | C102H100F4N20O8 |
| Molecular Weight | 1810.05 g/mol |
| Exact Mass | 1808.80 |
| IUPAC Name | 2-[1-[2-(4-fluorophenyl)ethyl]-4-[[methyl(pyridin-2-ylmethyl)amino]methyl]imidazol-2-yl]pyridine-4-carboxylic acid;2-[1-[2-(4-fluorophenyl)ethyl]-5-[[methyl(pyridin-2-ylmethyl)amino]methyl]imidazol-2-yl]pyridine-4-carboxylic acid;1-[2-[1-[2-(4-fluorophenyl)ethyl]-4-[[methyl(pyridin-2-ylmethyl)amino]methyl]imidazol-2-yl]-4-pyridinyl]-2-hydroxyethanone;1-[2-[1-[2-(4-fluorophenyl)ethyl]-5-[[methyl(pyridin-2-ylmethyl)amino]methyl]imidazol-2-yl]-4-pyridinyl]-2-hydroxyethanone |
| SMILES | CN(Cc1ccccn1)Cc1cn(CCc2ccc(F)cc2)c(-c2cc(C(=O)CO)ccn2)n1.CN(Cc1ccccn1)Cc1cn(CCc2ccc(F)cc2)c(-c2cc(C(=O)O)ccn2)n1.CN(Cc1ccccn1)Cc1cnc(-c2cc(C(=O)CO)ccn2)n1CCc1ccc(F)cc1.CN(Cc1ccccn1)Cc1cnc(-c2cc(C(=O)O)ccn2)n1CCc1ccc(F)cc1 |
| InChI | InChI=1S/2C26H26FN5O2.2C25H24FN5O2/c1-31(16-22-4-2-3-11-28-22)17-23-15-30-26(24-14-20(9-12-29-24)25(34)18-33)32(23)13-10-19-5-7-21(27)8-6-19;1-31(15-22-4-2-3-11-28-22)16-23-17-32(13-10-19-5-7-21(27)8-6-19)26(30-23)24-14-20(9-12-29-24)25(34)18-33;1-30(16-21-4-2-3-11-27-21)17-22-15-29-24(23-14-19(25(32)33)9-12-28-23)31(22)13-10-18-5-7-20(26)8-6-18;1-30(15-21-4-2-3-11-27-21)16-22-17-31(13-10-18-5-7-20(26)8-6-18)24(29-22)23-14-19(25(32)33)9-12-28-23/h2-9,11-12,14-15,33H,10,13,16-18H2,1H3;2-9,11-12,14,17,33H,10,13,15-16,18H2,1H3;2-9,11-12,14-15H,10,13,16-17H2,1H3,(H,32,33);2-9,11-12,14,17H,10,13,15-16H2,1H3,(H,32,33) |
| InChIKey | GZIKIZXKJRFJGW-UHFFFAOYSA-N |
| XLogP | 15.16 |
| TPSA | 336.56 Ų |
| H-Bond Donors | 4 |
| H-Bond Acceptors | 26 |
| Rotatable Bonds | 38 |
| Heavy Atoms | 134 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1810.05 |
| LogP ≤ 5 | 15.16 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 26 |