C113H120F2N22O5S — CID 161315731
2-[3-(aminomethyl)phenyl]-N-[3-[2-(cyclopropylamino)-1-hydroxy-1-phenylethyl]phenyl]-5-methylpyrazole-3-carboxamide;2-[3-(aminomethyl)phenyl]-N-[3-[(cyclopropylmethylamino)-(3-methylphenyl)methyl]phenyl]-5-methylpyrazole-3-carboxamide;2-[3-(aminomethyl)phenyl]-N-[5-[(cyclopropylmethylamino)-pyridin-2-ylmethyl]-2-fluorophenyl]-5-methylpyrazole-3-carboxamide;2-[3-(aminomethyl)phenyl]-N-[5-[(cyclopropylmethylamino)-(1,3-thiazol-2-yl)methyl]-2-fluorophenyl]-5-methylpyrazole-3-carboxamide (PubChem CID 161315731) has the molecular formula C113H120F2N22O5S and a molecular weight of 1936.41 g/mol. Its IUPAC name is 2-[3-(aminomethyl)phenyl]-N-[3-[2-(cyclopropylamino)-1-hydroxy-1-phenylethyl]phenyl]-5-methylpyrazole-3-carboxamide;2-[3-(aminomethyl)phenyl]-N-[3-[(cyclopropylmethylamino)-(3-methylphenyl)methyl]phenyl]-5-methylpyrazole-3-carboxamide;2-[3-(aminomethyl)phenyl]-N-[5-[(cyclopropylmethylamino)-pyridin-2-ylmethyl]-2-fluorophenyl]-5-methylpyrazole-3-carboxamide;2-[3-(aminomethyl)phenyl]-N-[5-[(cyclopropylmethylamino)-(1,3-thiazol-2-yl)methyl]-2-fluorophenyl]-5-methylpyrazole-3-carboxamide.
| Compound Name | 2-[3-(aminomethyl)phenyl]-N-[3-[2-(cyclopropylamino)-1-hydroxy-1-phenylethyl]phenyl]-5-methylpyrazole-3-carboxamide;2-[3-(aminomethyl)phenyl]-N-[3-[(cyclopropylmethylamino)-(3-methylphenyl)methyl]phenyl]-5-methylpyrazole-3-carboxamide;2-[3-(aminomethyl)phenyl]-N-[5-[(cyclopropylmethylamino)-pyridin-2-ylmethyl]-2-fluorophenyl]-5-methylpyrazole-3-carboxamide;2-[3-(aminomethyl)phenyl]-N-[5-[(cyclopropylmethylamino)-(1,3-thiazol-2-yl)methyl]-2-fluorophenyl]-5-methylpyrazole-3-carboxamide |
|---|---|
| PubChem CID | 161315731 |
| Molecular Formula | C113H120F2N22O5S |
| Molecular Weight | 1936.41 g/mol |
| Exact Mass | 1934.95 |
| IUPAC Name | 2-[3-(aminomethyl)phenyl]-N-[3-[2-(cyclopropylamino)-1-hydroxy-1-phenylethyl]phenyl]-5-methylpyrazole-3-carboxamide;2-[3-(aminomethyl)phenyl]-N-[3-[(cyclopropylmethylamino)-(3-methylphenyl)methyl]phenyl]-5-methylpyrazole-3-carboxamide;2-[3-(aminomethyl)phenyl]-N-[5-[(cyclopropylmethylamino)-pyridin-2-ylmethyl]-2-fluorophenyl]-5-methylpyrazole-3-carboxamide;2-[3-(aminomethyl)phenyl]-N-[5-[(cyclopropylmethylamino)-(1,3-thiazol-2-yl)methyl]-2-fluorophenyl]-5-methylpyrazole-3-carboxamide |
| SMILES | Cc1cc(C(=O)Nc2cc(C(NCC3CC3)c3ccccn3)ccc2F)n(-c2cccc(CN)c2)n1.Cc1cc(C(=O)Nc2cc(C(NCC3CC3)c3nccs3)ccc2F)n(-c2cccc(CN)c2)n1.Cc1cc(C(=O)Nc2cccc(C(O)(CNC3CC3)c3ccccc3)c2)n(-c2cccc(CN)c2)n1.Cc1cccc(C(NCC2CC2)c2cccc(NC(=O)c3cc(C)nn3-c3cccc(CN)c3)c2)c1 |
| InChI | InChI=1S/C30H33N5O.C29H31N5O2.C28H29FN6O.C26H27FN6OS/c1-20-6-3-8-24(14-20)29(32-19-22-12-13-22)25-9-5-10-26(17-25)33-30(36)28-15-21(2)34-35(28)27-11-4-7-23(16-27)18-31;1-20-15-27(34(33-20)26-12-5-7-21(16-26)18-30)28(35)32-25-11-6-10-23(17-25)29(36,19-31-24-13-14-24)22-8-3-2-4-9-22;1-18-13-26(35(34-18)22-6-4-5-20(14-22)16-30)28(36)33-25-15-21(10-11-23(25)29)27(32-17-19-8-9-19)24-7-2-3-12-31-24;1-16-11-23(33(32-16)20-4-2-3-18(12-20)14-28)25(34)31-22-13-19(7-8-21(22)27)24(26-29-9-10-35-26)30-15-17-5-6-17/h3-11,14-17,22,29,32H,12-13,18-19,31H2,1-2H3,(H,33,36);2-12,15-17,24,31,36H,13-14,18-19,30H2,1H3,(H,32,35);2-7,10-15,19,27,32H,8-9,16-17,30H2,1H3,(H,33,36);2-4,7-13,17,24,30H,5-6,14-15,28H2,1H3,(H,31,34) |
| InChIKey | VJLVSZVHZSZKLX-UHFFFAOYSA-N |
| XLogP | 18.26 |
| TPSA | 385.89 Ų |
| H-Bond Donors | 13 |
| H-Bond Acceptors | 24 |
| Rotatable Bonds | 36 |
| Heavy Atoms | 143 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1936.41 |
| LogP ≤ 5 | 18.26 |
| H-Bond Donors ≤ 5 | 13 |
| H-Bond Acceptors ≤ 10 | 24 |