C104H115N27O13S — CID 161092918
3-tert-butyl-1-methyl-N-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]pyrazole-5-carboxamide;2-methoxy-N-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]-5-pyrrolidin-1-ylsulfonylbenzamide;2-[(4-methylphenyl)methoxy]-N-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]furan-3-carboxamide;N-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]-1-phenylcyclopropane-1-carboxamide (PubChem CID 161092918) has the molecular formula C104H115N27O13S and a molecular weight of 1983.31 g/mol. Its IUPAC name is 3-tert-butyl-1-methyl-N-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]pyrazole-5-carboxamide;2-methoxy-N-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]-5-pyrrolidin-1-ylsulfonylbenzamide;2-[(4-methylphenyl)methoxy]-N-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]furan-3-carboxamide;N-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]-1-phenylcyclopropane-1-carboxamide.
| Compound Name | 3-tert-butyl-1-methyl-N-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]pyrazole-5-carboxamide;2-methoxy-N-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]-5-pyrrolidin-1-ylsulfonylbenzamide;2-[(4-methylphenyl)methoxy]-N-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]furan-3-carboxamide;N-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]-1-phenylcyclopropane-1-carboxamide |
|---|---|
| PubChem CID | 161092918 |
| Molecular Formula | C104H115N27O13S |
| Molecular Weight | 1983.31 g/mol |
| Exact Mass | 1981.89 |
| IUPAC Name | 3-tert-butyl-1-methyl-N-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]pyrazole-5-carboxamide;2-methoxy-N-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]-5-pyrrolidin-1-ylsulfonylbenzamide;2-[(4-methylphenyl)methoxy]-N-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]furan-3-carboxamide;N-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]-1-phenylcyclopropane-1-carboxamide |
| SMILES | COc1ccc(S(=O)(=O)N2CCCC2)cc1C(=O)Nc1cn[nH]c1-c1nc2ccc(CN3CCOCC3)cc2[nH]1.Cc1ccc(COc2occc2C(=O)Nc2cn[nH]c2-c2nc3ccc(CN4CCOCC4)cc3[nH]2)cc1.Cn1nc(C(C)(C)C)cc1C(=O)Nc1cn[nH]c1-c1nc2ccc(CN3CCOCC3)cc2[nH]1.O=C(Nc1cn[nH]c1-c1nc2ccc(CN3CCOCC3)cc2[nH]1)C1(c2ccccc2)CC1 |
| InChI | InChI=1S/C28H28N6O4.C27H31N7O5S.C25H26N6O2.C24H30N8O2/c1-18-2-4-19(5-3-18)17-38-28-21(8-11-37-28)27(35)32-24-15-29-33-25(24)26-30-22-7-6-20(14-23(22)31-26)16-34-9-12-36-13-10-34;1-38-24-7-5-19(40(36,37)34-8-2-3-9-34)15-20(24)27(35)31-23-16-28-32-25(23)26-29-21-6-4-18(14-22(21)30-26)17-33-10-12-39-13-11-33;32-24(25(8-9-25)18-4-2-1-3-5-18)29-21-15-26-30-22(21)23-27-19-7-6-17(14-20(19)28-23)16-31-10-12-33-13-11-31;1-24(2,3)20-12-19(31(4)30-20)23(33)28-18-13-25-29-21(18)22-26-16-6-5-15(11-17(16)27-22)14-32-7-9-34-10-8-32/h2-8,11,14-15H,9-10,12-13,16-17H2,1H3,(H,29,33)(H,30,31)(H,32,35);4-7,14-16H,2-3,8-13,17H2,1H3,(H,28,32)(H,29,30)(H,31,35);1-7,14-15H,8-13,16H2,(H,26,30)(H,27,28)(H,29,32);5-6,11-13H,7-10,14H2,1-4H3,(H,25,29)(H,26,27)(H,28,33) |
| InChIKey | UHKMKZZUHBYJFD-UHFFFAOYSA-N |
| XLogP | 13.87 |
| TPSA | 482.52 Ų |
| H-Bond Donors | 12 |
| H-Bond Acceptors | 27 |
| Rotatable Bonds | 27 |
| Heavy Atoms | 145 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1983.31 |
| LogP ≤ 5 | 13.87 |
| H-Bond Donors ≤ 5 | 12 |
| H-Bond Acceptors ≤ 10 | 27 |