C174H153F8N33O10S — CID 161453930
3-[[(1R)-1-[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]ethyl]amino]-6-cyano-N-[(1S)-1-(4-fluoro-3-methylphenyl)ethyl]pyrazine-2-carboxamide;2-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-N-(4-methylphenyl)pyridine-3-carboxamide;2-[2-[4-(7H-cyclopenta[b]pyridin-5-yl)-2-pyridinyl]ethyl]-N-[(3-fluoro-4-methylphenyl)methyl]pyridine-3-carboxamide;N-[(1S)-1-(4-fluoro-3-methylphenyl)ethyl]-2-[2-[[(1Z)-2-oxo-1-(3H-pyrrol-4-ylmethylidene)-3H-inden-5-yl]oxy]ethylamino]pyridine-3-carboxamide;N-[(4-fluoro-3-methylphenyl)methyl]-2-[[(1R)-2-[(2-oxo-1,3-dihydroindol-5-yl)oxy]-1-phenylethyl]amino]-5-(trifluoromethyl)pyridine-3-carboxamide;N-[(4-fluoro-3-methylphenyl)methyl]-2-[[4-(1H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methylamino]pyridine-3-carboxamide (PubChem CID 161453930) has the molecular formula C174H153F8N33O10S and a molecular weight of 3050.41 g/mol. Its IUPAC name is 3-[[(1R)-1-[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]ethyl]amino]-6-cyano-N-[(1S)-1-(4-fluoro-3-methylphenyl)ethyl]pyrazine-2-carboxamide;2-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-N-(4-methylphenyl)pyridine-3-carboxamide;2-[2-[4-(7H-cyclopenta[b]pyridin-5-yl)-2-pyridinyl]ethyl]-N-[(3-fluoro-4-methylphenyl)methyl]pyridine-3-carboxamide;N-[(1S)-1-(4-fluoro-3-methylphenyl)ethyl]-2-[2-[[(1Z)-2-oxo-1-(3H-pyrrol-4-ylmethylidene)-3H-inden-5-yl]oxy]ethylamino]pyridine-3-carboxamide;N-[(4-fluoro-3-methylphenyl)methyl]-2-[[(1R)-2-[(2-oxo-1,3-dihydroindol-5-yl)oxy]-1-phenylethyl]amino]-5-(trifluoromethyl)pyridine-3-carboxamide;N-[(4-fluoro-3-methylphenyl)methyl]-2-[[4-(1H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methylamino]pyridine-3-carboxamide.
| Compound Name | 3-[[(1R)-1-[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]ethyl]amino]-6-cyano-N-[(1S)-1-(4-fluoro-3-methylphenyl)ethyl]pyrazine-2-carboxamide;2-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-N-(4-methylphenyl)pyridine-3-carboxamide;2-[2-[4-(7H-cyclopenta[b]pyridin-5-yl)-2-pyridinyl]ethyl]-N-[(3-fluoro-4-methylphenyl)methyl]pyridine-3-carboxamide;N-[(1S)-1-(4-fluoro-3-methylphenyl)ethyl]-2-[2-[[(1Z)-2-oxo-1-(3H-pyrrol-4-ylmethylidene)-3H-inden-5-yl]oxy]ethylamino]pyridine-3-carboxamide;N-[(4-fluoro-3-methylphenyl)methyl]-2-[[(1R)-2-[(2-oxo-1,3-dihydroindol-5-yl)oxy]-1-phenylethyl]amino]-5-(trifluoromethyl)pyridine-3-carboxamide;N-[(4-fluoro-3-methylphenyl)methyl]-2-[[4-(1H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methylamino]pyridine-3-carboxamide |
|---|---|
| PubChem CID | 161453930 |
| Molecular Formula | C174H153F8N33O10S |
| Molecular Weight | 3050.41 g/mol |
| Exact Mass | 3048.21 |
| IUPAC Name | 3-[[(1R)-1-[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]ethyl]amino]-6-cyano-N-[(1S)-1-(4-fluoro-3-methylphenyl)ethyl]pyrazine-2-carboxamide;2-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-N-(4-methylphenyl)pyridine-3-carboxamide;2-[2-[4-(7H-cyclopenta[b]pyridin-5-yl)-2-pyridinyl]ethyl]-N-[(3-fluoro-4-methylphenyl)methyl]pyridine-3-carboxamide;N-[(1S)-1-(4-fluoro-3-methylphenyl)ethyl]-2-[2-[[(1Z)-2-oxo-1-(3H-pyrrol-4-ylmethylidene)-3H-inden-5-yl]oxy]ethylamino]pyridine-3-carboxamide;N-[(4-fluoro-3-methylphenyl)methyl]-2-[[(1R)-2-[(2-oxo-1,3-dihydroindol-5-yl)oxy]-1-phenylethyl]amino]-5-(trifluoromethyl)pyridine-3-carboxamide;N-[(4-fluoro-3-methylphenyl)methyl]-2-[[4-(1H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methylamino]pyridine-3-carboxamide |
| SMILES | Cc1cc(CNC(=O)c2cc(C(F)(F)F)cnc2N[C@@H](COc2ccc3c(c2)CC(=O)N3)c2ccccc2)ccc1F.Cc1cc(CNC(=O)c2cccnc2NCc2ccc(-c3cnc4[nH]ncc4c3)cc2)ccc1F.Cc1cc([C@H](C)NC(=O)c2cccnc2NCCOc2ccc3c(c2)CC(=O)/C3=C\C2=CN=CC2)ccc1F.Cc1cc([C@H](C)NC(=O)c2nc(C#N)cnc2N[C@H](C)c2ccc(-c3cn(C)c4ncnc(N)c34)cc2)ccc1F.Cc1ccc(CNC(=O)c2cccnc2CCc2cc(C3=CCc4ncccc43)ccn2)cc1F.Cc1ccc(NC(=O)c2cccnc2NCc2ccc(-c3ccc4ncnc(N)c4c3)s2)cc1 |
| InChI | InChI=1S/C31H26F4N4O3.C31H29FN4O3.C30H28FN9O.C29H25FN4O.C27H23FN6O.C26H22N6OS/c1-18-11-19(7-9-25(18)32)15-37-30(41)24-14-22(31(33,34)35)16-36-29(24)39-27(20-5-3-2-4-6-20)17-42-23-8-10-26-21(12-23)13-28(40)38-26;1-19-14-22(5-8-28(19)32)20(2)36-31(38)26-4-3-10-34-30(26)35-12-13-39-24-6-7-25-23(16-24)17-29(37)27(25)15-21-9-11-33-18-21;1-16-11-21(9-10-24(16)31)18(3)38-30(41)26-28(34-13-22(12-32)39-26)37-17(2)19-5-7-20(8-6-19)23-14-40(4)29-25(23)27(33)35-15-36-29;1-19-6-7-20(16-26(19)30)18-34-29(35)25-5-3-14-33-28(25)10-8-22-17-21(12-15-31-22)23-9-11-27-24(23)4-2-13-32-27;1-17-11-19(6-9-24(17)28)14-32-27(35)23-3-2-10-29-26(23)30-13-18-4-7-20(8-5-18)21-12-22-16-33-34-25(22)31-15-21;1-16-4-7-18(8-5-16)32-26(33)20-3-2-12-28-25(20)29-14-19-9-11-23(34-19)17-6-10-22-21(13-17)24(27)31-15-30-22/h2-12,14,16,27H,13,15,17H2,1H3,(H,36,39)(H,37,41)(H,38,40);3-8,10-11,14-16,18,20H,9,12-13,17H2,1-2H3,(H,34,35)(H,36,38);5-11,13-15,17-18H,1-4H3,(H,34,37)(H,38,41)(H2,33,35,36);2-7,9,12-17H,8,10-11,18H2,1H3,(H,34,35);2-12,15-16H,13-14H2,1H3,(H,29,30)(H,32,35)(H,31,33,34);2-13,15H,14H2,1H3,(H,28,29)(H,32,33)(H2,27,30,31)/b;27-15-;;;;/t27-;20-;17-,18+;;;/m001.../s1 |
| InChIKey | WAWZNQSADSUZSX-SNPRXSFNSA-N |
| XLogP | 32.11 |
| TPSA | 601.64 Ų |
| H-Bond Donors | 15 |
| H-Bond Acceptors | 36 |
| Rotatable Bonds | 45 |
| Heavy Atoms | 226 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3050.41 |
| LogP ≤ 5 | 32.11 |
| H-Bond Donors ≤ 5 | 15 |
| H-Bond Acceptors ≤ 10 | 36 |
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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