C124H133F2N21O6 — CID 159347856
2-[3-(aminomethyl)phenyl]-N-[5-[[3-(aminomethyl)phenyl]-(cyclopropylmethylamino)methyl]-2-fluorophenyl]-5-methylpyrazole-3-carboxamide;2-[3-(aminomethyl)phenyl]-N-[3-(4-cyclopropyl-1-hydroxy-2-pyridin-3-ylbutan-2-yl)phenyl]-5-methylpyrazole-3-carboxamide;2-[3-(aminomethyl)phenyl]-N-[3-[(cyclopropylmethylamino)-(4-methoxynaphthalen-1-yl)methyl]phenyl]-5-methylpyrazole-3-carboxamide;2-[3-(aminomethyl)phenyl]-N-[5-[(cyclopropylmethylamino)-(4-methylphenyl)methyl]-2-fluorophenyl]-5-methylpyrazole-3-carboxamide (PubChem CID 159347856) has the molecular formula C124H133F2N21O6 and a molecular weight of 2051.56 g/mol. Its IUPAC name is 2-[3-(aminomethyl)phenyl]-N-[5-[[3-(aminomethyl)phenyl]-(cyclopropylmethylamino)methyl]-2-fluorophenyl]-5-methylpyrazole-3-carboxamide;2-[3-(aminomethyl)phenyl]-N-[3-(4-cyclopropyl-1-hydroxy-2-pyridin-3-ylbutan-2-yl)phenyl]-5-methylpyrazole-3-carboxamide;2-[3-(aminomethyl)phenyl]-N-[3-[(cyclopropylmethylamino)-(4-methoxynaphthalen-1-yl)methyl]phenyl]-5-methylpyrazole-3-carboxamide;2-[3-(aminomethyl)phenyl]-N-[5-[(cyclopropylmethylamino)-(4-methylphenyl)methyl]-2-fluorophenyl]-5-methylpyrazole-3-carboxamide.
| Compound Name | 2-[3-(aminomethyl)phenyl]-N-[5-[[3-(aminomethyl)phenyl]-(cyclopropylmethylamino)methyl]-2-fluorophenyl]-5-methylpyrazole-3-carboxamide;2-[3-(aminomethyl)phenyl]-N-[3-(4-cyclopropyl-1-hydroxy-2-pyridin-3-ylbutan-2-yl)phenyl]-5-methylpyrazole-3-carboxamide;2-[3-(aminomethyl)phenyl]-N-[3-[(cyclopropylmethylamino)-(4-methoxynaphthalen-1-yl)methyl]phenyl]-5-methylpyrazole-3-carboxamide;2-[3-(aminomethyl)phenyl]-N-[5-[(cyclopropylmethylamino)-(4-methylphenyl)methyl]-2-fluorophenyl]-5-methylpyrazole-3-carboxamide |
|---|---|
| PubChem CID | 159347856 |
| Molecular Formula | C124H133F2N21O6 |
| Molecular Weight | 2051.56 g/mol |
| Exact Mass | 2050.07 |
| IUPAC Name | 2-[3-(aminomethyl)phenyl]-N-[5-[[3-(aminomethyl)phenyl]-(cyclopropylmethylamino)methyl]-2-fluorophenyl]-5-methylpyrazole-3-carboxamide;2-[3-(aminomethyl)phenyl]-N-[3-(4-cyclopropyl-1-hydroxy-2-pyridin-3-ylbutan-2-yl)phenyl]-5-methylpyrazole-3-carboxamide;2-[3-(aminomethyl)phenyl]-N-[3-[(cyclopropylmethylamino)-(4-methoxynaphthalen-1-yl)methyl]phenyl]-5-methylpyrazole-3-carboxamide;2-[3-(aminomethyl)phenyl]-N-[5-[(cyclopropylmethylamino)-(4-methylphenyl)methyl]-2-fluorophenyl]-5-methylpyrazole-3-carboxamide |
| SMILES | COc1ccc(C(NCC2CC2)c2cccc(NC(=O)c3cc(C)nn3-c3cccc(CN)c3)c2)c2ccccc12.Cc1cc(C(=O)Nc2cc(C(NCC3CC3)c3cccc(CN)c3)ccc2F)n(-c2cccc(CN)c2)n1.Cc1cc(C(=O)Nc2cccc(C(CO)(CCC3CC3)c3cccnc3)c2)n(-c2cccc(CN)c2)n1.Cc1ccc(C(NCC2CC2)c2ccc(F)c(NC(=O)c3cc(C)nn3-c3cccc(CN)c3)c2)cc1 |
| InChI | InChI=1S/C34H35N5O2.C30H33FN6O.C30H32FN5O.C30H33N5O2/c1-22-17-31(39(38-22)27-10-5-7-24(18-27)20-35)34(40)37-26-9-6-8-25(19-26)33(36-21-23-13-14-23)30-15-16-32(41-2)29-12-4-3-11-28(29)30;1-19-12-28(37(36-19)25-7-3-5-22(14-25)17-33)30(38)35-27-15-24(10-11-26(27)31)29(34-18-20-8-9-20)23-6-2-4-21(13-23)16-32;1-19-6-10-23(11-7-19)29(33-18-21-8-9-21)24-12-13-26(31)27(16-24)34-30(37)28-14-20(2)35-36(28)25-5-3-4-22(15-25)17-32;1-21-15-28(35(34-21)27-9-2-5-23(16-27)18-31)29(37)33-26-8-3-6-24(17-26)30(20-36,13-12-22-10-11-22)25-7-4-14-32-19-25/h3-12,15-19,23,33,36H,13-14,20-21,35H2,1-2H3,(H,37,40);2-7,10-15,20,29,34H,8-9,16-18,32-33H2,1H3,(H,35,38);3-7,10-16,21,29,33H,8-9,17-18,32H2,1-2H3,(H,34,37);2-9,14-17,19,22,36H,10-13,18,20,31H2,1H3,(H,33,37) |
| InChIKey | LGYKSKILFSMUFL-UHFFFAOYSA-N |
| XLogP | 20.90 |
| TPSA | 396.22 Ų |
| H-Bond Donors | 13 |
| H-Bond Acceptors | 23 |
| Rotatable Bonds | 39 |
| Heavy Atoms | 153 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2051.56 |
| LogP ≤ 5 | 20.90 |
| H-Bond Donors ≤ 5 | 13 |
| H-Bond Acceptors ≤ 10 | 23 |