C158H171F12N29O22S — CID 159048832
2-(2-cyanopropan-2-yl)-N-[3-[6-[[(2R)-2-hydroxypropyl]amino]-2-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]pyridine-4-carboxamide;2-(1,1-difluoroethyl)-N-[5-(5-ethoxy-6-morpholin-4-yl-2-pyridinyl)-6-methyl-3-pyridinyl]pyridine-4-carboxamide;N-[5-[6-(1,1-dioxothian-4-yl)oxy-5-morpholin-4-yl-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide;N-[5-(5-ethoxy-6-morpholin-4-yl-2-pyridinyl)-6-methyl-3-pyridinyl]-2-(2-fluoropropan-2-yl)pyridine-4-carboxamide;N-[5-[6-[2-(2-hydroxyethoxy)ethoxy]-5-morpholin-4-yl-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide;N-[6-methyl-5-[5-morpholin-4-yl-6-(trideuteriomethoxy)-3-pyridinyl]-3-pyridinyl]-3-(trifluoromethyl)benzamide (PubChem CID 159048832) has the molecular formula C158H171F12N29O22S and a molecular weight of 3091.35 g/mol. Its IUPAC name is 2-(2-cyanopropan-2-yl)-N-[3-[6-[[(2R)-2-hydroxypropyl]amino]-2-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]pyridine-4-carboxamide;2-(1,1-difluoroethyl)-N-[5-(5-ethoxy-6-morpholin-4-yl-2-pyridinyl)-6-methyl-3-pyridinyl]pyridine-4-carboxamide;N-[5-[6-(1,1-dioxothian-4-yl)oxy-5-morpholin-4-yl-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide;N-[5-(5-ethoxy-6-morpholin-4-yl-2-pyridinyl)-6-methyl-3-pyridinyl]-2-(2-fluoropropan-2-yl)pyridine-4-carboxamide;N-[5-[6-[2-(2-hydroxyethoxy)ethoxy]-5-morpholin-4-yl-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide;N-[6-methyl-5-[5-morpholin-4-yl-6-(trideuteriomethoxy)-3-pyridinyl]-3-pyridinyl]-3-(trifluoromethyl)benzamide.
| Compound Name | 2-(2-cyanopropan-2-yl)-N-[3-[6-[[(2R)-2-hydroxypropyl]amino]-2-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]pyridine-4-carboxamide;2-(1,1-difluoroethyl)-N-[5-(5-ethoxy-6-morpholin-4-yl-2-pyridinyl)-6-methyl-3-pyridinyl]pyridine-4-carboxamide;N-[5-[6-(1,1-dioxothian-4-yl)oxy-5-morpholin-4-yl-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide;N-[5-(5-ethoxy-6-morpholin-4-yl-2-pyridinyl)-6-methyl-3-pyridinyl]-2-(2-fluoropropan-2-yl)pyridine-4-carboxamide;N-[5-[6-[2-(2-hydroxyethoxy)ethoxy]-5-morpholin-4-yl-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide;N-[6-methyl-5-[5-morpholin-4-yl-6-(trideuteriomethoxy)-3-pyridinyl]-3-pyridinyl]-3-(trifluoromethyl)benzamide |
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| PubChem CID | 159048832 |
| Molecular Formula | C158H171F12N29O22S |
| Molecular Weight | 3091.35 g/mol |
| Exact Mass | 3089.29 |
| IUPAC Name | 2-(2-cyanopropan-2-yl)-N-[3-[6-[[(2R)-2-hydroxypropyl]amino]-2-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]pyridine-4-carboxamide;2-(1,1-difluoroethyl)-N-[5-(5-ethoxy-6-morpholin-4-yl-2-pyridinyl)-6-methyl-3-pyridinyl]pyridine-4-carboxamide;N-[5-[6-(1,1-dioxothian-4-yl)oxy-5-morpholin-4-yl-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide;N-[5-(5-ethoxy-6-morpholin-4-yl-2-pyridinyl)-6-methyl-3-pyridinyl]-2-(2-fluoropropan-2-yl)pyridine-4-carboxamide;N-[5-[6-[2-(2-hydroxyethoxy)ethoxy]-5-morpholin-4-yl-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide;N-[6-methyl-5-[5-morpholin-4-yl-6-(trideuteriomethoxy)-3-pyridinyl]-3-pyridinyl]-3-(trifluoromethyl)benzamide |
| SMILES | CCOc1ccc(-c2cc(NC(=O)c3ccnc(C(C)(C)F)c3)cnc2C)nc1N1CCOCC1.CCOc1ccc(-c2cc(NC(=O)c3ccnc(C(C)(F)F)c3)cnc2C)nc1N1CCOCC1.Cc1ccc(NC(=O)c2ccnc(C(C)(C)C#N)c2)cc1-c1cc(NC[C@@H](C)O)nc(N2CCOCC2)n1.Cc1ncc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1cnc(OC2CCS(=O)(=O)CC2)c(N2CCOCC2)c1.Cc1ncc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1cnc(OCCOCCO)c(N2CCOCC2)c1.[2H]C([2H])([2H])Oc1ncc(-c2cc(NC(=O)c3cccc(C(F)(F)F)c3)cnc2C)cc1N1CCOCC1 |
| InChI | InChI=1S/C28H29F3N4O5S.C28H33N7O3.C27H29F3N4O5.C26H30FN5O3.C25H27F2N5O3.C24H23F3N4O3/c1-18-24(15-22(17-32-18)34-26(36)19-3-2-4-21(13-19)28(29,30)31)20-14-25(35-7-9-39-10-8-35)27(33-16-20)40-23-5-11-41(37,38)12-6-23;1-18-5-6-21(32-26(37)20-7-8-30-24(13-20)28(3,4)17-29)14-22(18)23-15-25(31-16-19(2)36)34-27(33-23)35-9-11-38-12-10-35;1-18-23(15-22(17-31-18)33-25(36)19-3-2-4-21(13-19)27(28,29)30)20-14-24(34-5-8-37-9-6-34)26(32-16-20)39-12-11-38-10-7-35;1-5-35-22-7-6-21(31-24(22)32-10-12-34-13-11-32)20-15-19(16-29-17(20)2)30-25(33)18-8-9-28-23(14-18)26(3,4)27;1-4-35-21-6-5-20(31-23(21)32-9-11-34-12-10-32)19-14-18(15-29-16(19)2)30-24(33)17-7-8-28-22(13-17)25(3,26)27;1-15-20(17-11-21(23(33-2)29-13-17)31-6-8-34-9-7-31)12-19(14-28-15)30-22(32)16-4-3-5-18(10-16)24(25,26)27/h2-4,13-17,23H,5-12H2,1H3,(H,34,36);5-8,13-15,19,36H,9-12,16H2,1-4H3,(H,32,37)(H,31,33,34);2-4,13-17,35H,5-12H2,1H3,(H,33,36);6-9,14-16H,5,10-13H2,1-4H3,(H,30,33);5-8,13-15H,4,9-12H2,1-3H3,(H,30,33);3-5,10-14H,6-9H2,1-2H3,(H,30,32)/t;19-;;;;/m.1..../s1/i;;;;;2D3 |
| InChIKey | JWZSHDPRPNSCEZ-CFRQHFCSSA-N |
| XLogP | 25.55 |
| TPSA | 608.57 Ų |
| H-Bond Donors | 9 |
| H-Bond Acceptors | 45 |
| Rotatable Bonds | 44 |
| Heavy Atoms | 222 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3091.35 |
| LogP ≤ 5 | 25.55 |
| H-Bond Donors ≤ 5 | 9 |
| H-Bond Acceptors ≤ 10 | 45 |
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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