C108H116F4N18O16 — CID 158031720
tert-butyl 2-[[3-[(E)-2-(4-fluorophenyl)ethenyl]-4-methoxy-2H-indazole-5-carbonyl]amino]acetate;2-[[3-[(E)-2-(4-fluorophenyl)ethenyl]-4-methoxy-2H-indazole-5-carbonyl]amino]acetic acid;3-[(E)-2-(4-fluorophenyl)ethenyl]-4-methoxy-N-[[5-[(4-methylpiperazin-1-yl)methyl]furan-2-yl]methyl]-2H-indazole-5-carboxamide;3-[(E)-2-(4-fluorophenyl)ethenyl]-4-methoxy-N-[[5-(morpholin-4-ylmethyl)furan-2-yl]methyl]-2H-indazole-5-carboxamide;[5-[(4-methylpiperazin-1-yl)methyl]furan-2-yl]methanamine (PubChem CID 158031720) has the molecular formula C108H116F4N18O16 and a molecular weight of 1998.22 g/mol. Its IUPAC name is tert-butyl 2-[[3-[(E)-2-(4-fluorophenyl)ethenyl]-4-methoxy-2H-indazole-5-carbonyl]amino]acetate;2-[[3-[(E)-2-(4-fluorophenyl)ethenyl]-4-methoxy-2H-indazole-5-carbonyl]amino]acetic acid;3-[(E)-2-(4-fluorophenyl)ethenyl]-4-methoxy-N-[[5-[(4-methylpiperazin-1-yl)methyl]furan-2-yl]methyl]-2H-indazole-5-carboxamide;3-[(E)-2-(4-fluorophenyl)ethenyl]-4-methoxy-N-[[5-(morpholin-4-ylmethyl)furan-2-yl]methyl]-2H-indazole-5-carboxamide;[5-[(4-methylpiperazin-1-yl)methyl]furan-2-yl]methanamine.
| Compound Name | tert-butyl 2-[[3-[(E)-2-(4-fluorophenyl)ethenyl]-4-methoxy-2H-indazole-5-carbonyl]amino]acetate;2-[[3-[(E)-2-(4-fluorophenyl)ethenyl]-4-methoxy-2H-indazole-5-carbonyl]amino]acetic acid;3-[(E)-2-(4-fluorophenyl)ethenyl]-4-methoxy-N-[[5-[(4-methylpiperazin-1-yl)methyl]furan-2-yl]methyl]-2H-indazole-5-carboxamide;3-[(E)-2-(4-fluorophenyl)ethenyl]-4-methoxy-N-[[5-(morpholin-4-ylmethyl)furan-2-yl]methyl]-2H-indazole-5-carboxamide;[5-[(4-methylpiperazin-1-yl)methyl]furan-2-yl]methanamine |
|---|---|
| PubChem CID | 158031720 |
| Molecular Formula | C108H116F4N18O16 |
| Molecular Weight | 1998.22 g/mol |
| Exact Mass | 1996.88 |
| IUPAC Name | tert-butyl 2-[[3-[(E)-2-(4-fluorophenyl)ethenyl]-4-methoxy-2H-indazole-5-carbonyl]amino]acetate;2-[[3-[(E)-2-(4-fluorophenyl)ethenyl]-4-methoxy-2H-indazole-5-carbonyl]amino]acetic acid;3-[(E)-2-(4-fluorophenyl)ethenyl]-4-methoxy-N-[[5-[(4-methylpiperazin-1-yl)methyl]furan-2-yl]methyl]-2H-indazole-5-carboxamide;3-[(E)-2-(4-fluorophenyl)ethenyl]-4-methoxy-N-[[5-(morpholin-4-ylmethyl)furan-2-yl]methyl]-2H-indazole-5-carboxamide;[5-[(4-methylpiperazin-1-yl)methyl]furan-2-yl]methanamine |
| SMILES | CN1CCN(Cc2ccc(CN)o2)CC1.COc1c(C(=O)NCC(=O)O)ccc2n[nH]c(/C=C/c3ccc(F)cc3)c12.COc1c(C(=O)NCC(=O)OC(C)(C)C)ccc2n[nH]c(/C=C/c3ccc(F)cc3)c12.COc1c(C(=O)NCc2ccc(CN3CCN(C)CC3)o2)ccc2n[nH]c(/C=C/c3ccc(F)cc3)c12.COc1c(C(=O)NCc2ccc(CN3CCOCC3)o2)ccc2n[nH]c(/C=C/c3ccc(F)cc3)c12 |
| InChI | InChI=1S/C28H30FN5O3.C27H27FN4O4.C23H24FN3O4.C19H16FN3O4.C11H19N3O/c1-33-13-15-34(16-14-33)18-22-9-8-21(37-22)17-30-28(35)23-10-12-25-26(27(23)36-2)24(31-32-25)11-5-19-3-6-20(29)7-4-19;1-34-26-22(27(33)29-16-20-7-8-21(36-20)17-32-12-14-35-15-13-32)9-11-24-25(26)23(30-31-24)10-4-18-2-5-19(28)6-3-18;1-23(2,3)31-19(28)13-25-22(29)16-10-12-18-20(21(16)30-4)17(26-27-18)11-7-14-5-8-15(24)9-6-14;1-27-18-13(19(26)21-10-16(24)25)7-9-15-17(18)14(22-23-15)8-4-11-2-5-12(20)6-3-11;1-13-4-6-14(7-5-13)9-11-3-2-10(8-12)15-11/h3-12H,13-18H2,1-2H3,(H,30,35)(H,31,32);2-11H,12-17H2,1H3,(H,29,33)(H,30,31);5-12H,13H2,1-4H3,(H,25,29)(H,26,27);2-9H,10H2,1H3,(H,21,26)(H,22,23)(H,24,25);2-3H,4-9,12H2,1H3/b11-5+;10-4+;11-7+;8-4+; |
| InChIKey | FHGJNUIZHUHTSF-KTDHJTRMSA-N |
| XLogP | 15.52 |
| TPSA | 422.51 Ų |
| H-Bond Donors | 10 |
| H-Bond Acceptors | 25 |
| Rotatable Bonds | 31 |
| Heavy Atoms | 146 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1998.22 |
| LogP ≤ 5 | 15.52 |
| H-Bond Donors ≤ 5 | 10 |
| H-Bond Acceptors ≤ 10 | 25 |