C109H100F4N24O6 — CID 157394820
1-[3-(1H-benzimidazol-2-yl)-1H-isoindol-5-yl]-3-cyclopentylurea;1-[3-(1H-benzimidazol-2-yl)-1H-isoindol-5-yl]-3-cyclopropylurea;1-[3-(1H-benzimidazol-2-yl)-1H-isoindol-5-yl]-3-(2,4-difluorophenyl)urea;N-[3-(1H-benzimidazol-2-yl)-1H-isoindol-5-yl]-1,4-dimethylpiperidine-4-carboxamide;1-(2,2-difluorocyclopropyl)-2-[1-(6-morpholin-4-yl-1H-benzimidazol-2-yl)-3H-isoindol-5-yl]ethanone (PubChem CID 157394820) has the molecular formula C109H100F4N24O6 and a molecular weight of 1918.15 g/mol. Its IUPAC name is 1-[3-(1H-benzimidazol-2-yl)-1H-isoindol-5-yl]-3-cyclopentylurea;1-[3-(1H-benzimidazol-2-yl)-1H-isoindol-5-yl]-3-cyclopropylurea;1-[3-(1H-benzimidazol-2-yl)-1H-isoindol-5-yl]-3-(2,4-difluorophenyl)urea;N-[3-(1H-benzimidazol-2-yl)-1H-isoindol-5-yl]-1,4-dimethylpiperidine-4-carboxamide;1-(2,2-difluorocyclopropyl)-2-[1-(6-morpholin-4-yl-1H-benzimidazol-2-yl)-3H-isoindol-5-yl]ethanone.
| Compound Name | 1-[3-(1H-benzimidazol-2-yl)-1H-isoindol-5-yl]-3-cyclopentylurea;1-[3-(1H-benzimidazol-2-yl)-1H-isoindol-5-yl]-3-cyclopropylurea;1-[3-(1H-benzimidazol-2-yl)-1H-isoindol-5-yl]-3-(2,4-difluorophenyl)urea;N-[3-(1H-benzimidazol-2-yl)-1H-isoindol-5-yl]-1,4-dimethylpiperidine-4-carboxamide;1-(2,2-difluorocyclopropyl)-2-[1-(6-morpholin-4-yl-1H-benzimidazol-2-yl)-3H-isoindol-5-yl]ethanone |
|---|---|
| PubChem CID | 157394820 |
| Molecular Formula | C109H100F4N24O6 |
| Molecular Weight | 1918.15 g/mol |
| Exact Mass | 1916.82 |
| IUPAC Name | 1-[3-(1H-benzimidazol-2-yl)-1H-isoindol-5-yl]-3-cyclopentylurea;1-[3-(1H-benzimidazol-2-yl)-1H-isoindol-5-yl]-3-cyclopropylurea;1-[3-(1H-benzimidazol-2-yl)-1H-isoindol-5-yl]-3-(2,4-difluorophenyl)urea;N-[3-(1H-benzimidazol-2-yl)-1H-isoindol-5-yl]-1,4-dimethylpiperidine-4-carboxamide;1-(2,2-difluorocyclopropyl)-2-[1-(6-morpholin-4-yl-1H-benzimidazol-2-yl)-3H-isoindol-5-yl]ethanone |
| SMILES | CN1CCC(C)(C(=O)Nc2ccc3c(c2)C(c2nc4ccccc4[nH]2)=NC3)CC1.O=C(Cc1ccc2c(c1)CN=C2c1nc2ccc(N3CCOCC3)cc2[nH]1)C1CC1(F)F.O=C(Nc1ccc2c(c1)C(c1nc3ccccc3[nH]1)=NC2)NC1CC1.O=C(Nc1ccc2c(c1)C(c1nc3ccccc3[nH]1)=NC2)NC1CCCC1.O=C(Nc1ccc2c(c1)C(c1nc3ccccc3[nH]1)=NC2)Nc1ccc(F)cc1F |
| InChI | InChI=1S/C24H22F2N4O2.C23H25N5O.C22H15F2N5O.C21H21N5O.C19H17N5O/c25-24(26)12-18(24)21(31)10-14-1-3-17-15(9-14)13-27-22(17)23-28-19-4-2-16(11-20(19)29-23)30-5-7-32-8-6-30;1-23(9-11-28(2)12-10-23)22(29)25-16-8-7-15-14-24-20(17(15)13-16)21-26-18-5-3-4-6-19(18)27-21;23-13-6-8-17(16(24)9-13)29-22(30)26-14-7-5-12-11-25-20(15(12)10-14)21-27-18-3-1-2-4-19(18)28-21;27-21(23-14-5-1-2-6-14)24-15-10-9-13-12-22-19(16(13)11-15)20-25-17-7-3-4-8-18(17)26-20;25-19(21-12-7-8-12)22-13-6-5-11-10-20-17(14(11)9-13)18-23-15-3-1-2-4-16(15)24-18/h1-4,9,11,18H,5-8,10,12-13H2,(H,28,29);3-8,13H,9-12,14H2,1-2H3,(H,25,29)(H,26,27);1-10H,11H2,(H,27,28)(H2,26,29,30);3-4,7-11,14H,1-2,5-6,12H2,(H,25,26)(H2,23,24,27);1-6,9,12H,7-8,10H2,(H,23,24)(H2,21,22,25) |
| InChIKey | BMLDAWOIPRZGOQ-UHFFFAOYSA-N |
| XLogP | 19.11 |
| TPSA | 390.47 Ų |
| H-Bond Donors | 12 |
| H-Bond Acceptors | 18 |
| Rotatable Bonds | 17 |
| Heavy Atoms | 143 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1918.15 |
| LogP ≤ 5 | 19.11 |
| H-Bond Donors ≤ 5 | 12 |
| H-Bond Acceptors ≤ 10 | 18 |