C155H157F4N27O13 — CID 158105182
N-[(1S)-1-(4-fluoro-3-methylphenyl)-2-hydroxyethyl]-3-[[(2S)-1-hydroxypropan-2-yl]amino]isoquinoline-6-carboxamide;bis(N-[(S)-(3-fluoro-4-methylphenyl)-(1-methylpyrazol-4-yl)methyl]-3-[(2-methyl-4-pyridinyl)amino]isoquinoline-6-carboxamide);N-[(3-fluoro-4-methylphenyl)-(2-methylpyrazol-3-yl)methyl]-3-(oxolan-3-ylamino)isoquinoline-6-carboxamide;N-[(1S)-2-hydroxy-1-(4-methylphenyl)ethyl]-3-[[(2S)-1-hydroxypropan-2-yl]amino]isoquinoline-6-carboxamide;(3S)-3-(4-methoxy-3-methylphenyl)-3-(1-methylpyrazol-3-yl)-1-[3-(oxan-4-ylamino)isoquinolin-6-yl]propan-1-one (PubChem CID 158105182) has the molecular formula C155H157F4N27O13 and a molecular weight of 2682.13 g/mol. Its IUPAC name is N-[(1S)-1-(4-fluoro-3-methylphenyl)-2-hydroxyethyl]-3-[[(2S)-1-hydroxypropan-2-yl]amino]isoquinoline-6-carboxamide;bis(N-[(S)-(3-fluoro-4-methylphenyl)-(1-methylpyrazol-4-yl)methyl]-3-[(2-methyl-4-pyridinyl)amino]isoquinoline-6-carboxamide);N-[(3-fluoro-4-methylphenyl)-(2-methylpyrazol-3-yl)methyl]-3-(oxolan-3-ylamino)isoquinoline-6-carboxamide;N-[(1S)-2-hydroxy-1-(4-methylphenyl)ethyl]-3-[[(2S)-1-hydroxypropan-2-yl]amino]isoquinoline-6-carboxamide;(3S)-3-(4-methoxy-3-methylphenyl)-3-(1-methylpyrazol-3-yl)-1-[3-(oxan-4-ylamino)isoquinolin-6-yl]propan-1-one.
| Compound Name | N-[(1S)-1-(4-fluoro-3-methylphenyl)-2-hydroxyethyl]-3-[[(2S)-1-hydroxypropan-2-yl]amino]isoquinoline-6-carboxamide;bis(N-[(S)-(3-fluoro-4-methylphenyl)-(1-methylpyrazol-4-yl)methyl]-3-[(2-methyl-4-pyridinyl)amino]isoquinoline-6-carboxamide);N-[(3-fluoro-4-methylphenyl)-(2-methylpyrazol-3-yl)methyl]-3-(oxolan-3-ylamino)isoquinoline-6-carboxamide;N-[(1S)-2-hydroxy-1-(4-methylphenyl)ethyl]-3-[[(2S)-1-hydroxypropan-2-yl]amino]isoquinoline-6-carboxamide;(3S)-3-(4-methoxy-3-methylphenyl)-3-(1-methylpyrazol-3-yl)-1-[3-(oxan-4-ylamino)isoquinolin-6-yl]propan-1-one |
|---|---|
| PubChem CID | 158105182 |
| Molecular Formula | C155H157F4N27O13 |
| Molecular Weight | 2682.13 g/mol |
| Exact Mass | 2680.24 |
| IUPAC Name | N-[(1S)-1-(4-fluoro-3-methylphenyl)-2-hydroxyethyl]-3-[[(2S)-1-hydroxypropan-2-yl]amino]isoquinoline-6-carboxamide;bis(N-[(S)-(3-fluoro-4-methylphenyl)-(1-methylpyrazol-4-yl)methyl]-3-[(2-methyl-4-pyridinyl)amino]isoquinoline-6-carboxamide);N-[(3-fluoro-4-methylphenyl)-(2-methylpyrazol-3-yl)methyl]-3-(oxolan-3-ylamino)isoquinoline-6-carboxamide;N-[(1S)-2-hydroxy-1-(4-methylphenyl)ethyl]-3-[[(2S)-1-hydroxypropan-2-yl]amino]isoquinoline-6-carboxamide;(3S)-3-(4-methoxy-3-methylphenyl)-3-(1-methylpyrazol-3-yl)-1-[3-(oxan-4-ylamino)isoquinolin-6-yl]propan-1-one |
| SMILES | COc1ccc([C@H](CC(=O)c2ccc3cnc(NC4CCOCC4)cc3c2)c2ccn(C)n2)cc1C.Cc1cc(Nc2cc3cc(C(=O)N[C@@H](c4ccc(C)c(F)c4)c4cnn(C)c4)ccc3cn2)ccn1.Cc1cc(Nc2cc3cc(C(=O)N[C@@H](c4ccc(C)c(F)c4)c4cnn(C)c4)ccc3cn2)ccn1.Cc1cc([C@@H](CO)NC(=O)c2ccc3cnc(N[C@@H](C)CO)cc3c2)ccc1F.Cc1ccc(C(NC(=O)c2ccc3cnc(NC4CCOC4)cc3c2)c2ccnn2C)cc1F.Cc1ccc([C@@H](CO)NC(=O)c2ccc3cnc(N[C@@H](C)CO)cc3c2)cc1 |
| InChI | InChI=1S/C29H32N4O3.2C28H25FN6O.C26H26FN5O2.C22H24FN3O3.C22H25N3O3/c1-19-14-20(6-7-28(19)35-3)25(26-8-11-33(2)32-26)17-27(34)21-4-5-22-18-30-29(16-23(22)15-21)31-24-9-12-36-13-10-24;2*1-17-4-5-19(12-25(17)29)27(23-15-32-35(3)16-23)34-28(36)20-6-7-21-14-31-26(13-22(21)11-20)33-24-8-9-30-18(2)10-24;1-16-3-4-17(12-22(16)27)25(23-7-9-29-32(23)2)31-26(33)18-5-6-19-14-28-24(13-20(19)11-18)30-21-8-10-34-15-21;1-13-7-15(5-6-19(13)23)20(12-28)26-22(29)16-3-4-17-10-24-21(9-18(17)8-16)25-14(2)11-27;1-14-3-5-16(6-4-14)20(13-27)25-22(28)17-7-8-18-11-23-21(10-19(18)9-17)24-15(2)12-26/h4-8,11,14-16,18,24-25H,9-10,12-13,17H2,1-3H3,(H,30,31);2*4-16,27H,1-3H3,(H,34,36)(H,30,31,33);3-7,9,11-14,21,25H,8,10,15H2,1-2H3,(H,28,30)(H,31,33);3-10,14,20,27-28H,11-12H2,1-2H3,(H,24,25)(H,26,29);3-11,15,20,26-27H,12-13H2,1-2H3,(H,23,24)(H,25,28)/t25-;2*27-;;14-,20+;15-,20+/m000.00/s1 |
| InChIKey | FPSZOFKVMNGROO-PTFHCIQOSA-N |
| XLogP | 25.92 |
| TPSA | 517.76 Ų |
| H-Bond Donors | 15 |
| H-Bond Acceptors | 35 |
| Rotatable Bonds | 40 |
| Heavy Atoms | 199 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2682.13 |
| LogP ≤ 5 | 25.92 |
| H-Bond Donors ≤ 5 | 15 |
| H-Bond Acceptors ≤ 10 | 35 |