C125H127F18N27O18 — CID 160745634
N-[3-[3-fluoro-2-(2-hydroxyethylamino)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide;N-[3-[3-fluoro-2-(2-hydroxyethylamino)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide;N-[5-[3-fluoro-6-(2-hydroxyethylamino)-2-morpholin-4-yl-4-pyridinyl]-6-methyl-3-pyridinyl]-6-(trifluoromethyl)pyridazine-4-carboxamide;N-[3-[6-(2-hydroxyethoxy)-5-morpholin-4-yl-3-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide;methyl N-[(2R)-2-[[5-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]-3-morpholin-4-yl-2-pyridinyl]oxy]propyl]carbamate (PubChem CID 160745634) has the molecular formula C125H127F18N27O18 and a molecular weight of 2637.53 g/mol. Its IUPAC name is N-[3-[3-fluoro-2-(2-hydroxyethylamino)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide;N-[3-[3-fluoro-2-(2-hydroxyethylamino)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide;N-[5-[3-fluoro-6-(2-hydroxyethylamino)-2-morpholin-4-yl-4-pyridinyl]-6-methyl-3-pyridinyl]-6-(trifluoromethyl)pyridazine-4-carboxamide;N-[3-[6-(2-hydroxyethoxy)-5-morpholin-4-yl-3-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide;methyl N-[(2R)-2-[[5-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]-3-morpholin-4-yl-2-pyridinyl]oxy]propyl]carbamate.
| Compound Name | N-[3-[3-fluoro-2-(2-hydroxyethylamino)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide;N-[3-[3-fluoro-2-(2-hydroxyethylamino)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide;N-[5-[3-fluoro-6-(2-hydroxyethylamino)-2-morpholin-4-yl-4-pyridinyl]-6-methyl-3-pyridinyl]-6-(trifluoromethyl)pyridazine-4-carboxamide;N-[3-[6-(2-hydroxyethoxy)-5-morpholin-4-yl-3-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide;methyl N-[(2R)-2-[[5-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]-3-morpholin-4-yl-2-pyridinyl]oxy]propyl]carbamate |
|---|---|
| PubChem CID | 160745634 |
| Molecular Formula | C125H127F18N27O18 |
| Molecular Weight | 2637.53 g/mol |
| Exact Mass | 2635.96 |
| IUPAC Name | N-[3-[3-fluoro-2-(2-hydroxyethylamino)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide;N-[3-[3-fluoro-2-(2-hydroxyethylamino)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide;N-[5-[3-fluoro-6-(2-hydroxyethylamino)-2-morpholin-4-yl-4-pyridinyl]-6-methyl-3-pyridinyl]-6-(trifluoromethyl)pyridazine-4-carboxamide;N-[3-[6-(2-hydroxyethoxy)-5-morpholin-4-yl-3-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide;methyl N-[(2R)-2-[[5-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]-3-morpholin-4-yl-2-pyridinyl]oxy]propyl]carbamate |
| SMILES | COC(=O)NC[C@@H](C)Oc1ncc(-c2cc(NC(=O)c3cccc(C(F)(F)F)c3)cnc2C)cc1N1CCOCC1.Cc1ccc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1cc(N2CCOCC2)nc(NCCO)c1F.Cc1ccc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1cnc(OCCO)c(N2CCOCC2)c1.Cc1ccc(NC(=O)c2cnnc(C(F)(F)F)c2)cc1-c1cc(N2CCOCC2)nc(NCCO)c1F.Cc1ncc(NC(=O)c2cnnc(C(F)(F)F)c2)cc1-c1cc(NCCO)nc(N2CCOCC2)c1F |
| InChI | InChI=1S/C28H30F3N5O5.C25H25F4N5O3.C25H25F3N4O4.C24H24F4N6O3.C23H23F4N7O3/c1-17(14-34-27(38)39-3)41-26-24(36-7-9-40-10-8-36)12-20(15-33-26)23-13-22(16-32-18(23)2)35-25(37)19-5-4-6-21(11-19)28(29,30)31;1-15-2-3-17(32-24(36)16-4-5-30-20(12-16)25(27,28)29)13-18(15)19-14-21(34-7-10-37-11-8-34)33-23(22(19)26)31-6-9-35;1-16-2-3-19(31-23(34)17-4-5-29-22(13-17)25(26,27)28)14-20(16)18-12-21(32-6-9-35-10-7-32)24(30-15-18)36-11-8-33;1-14-2-3-16(31-23(36)15-10-19(24(26,27)28)33-30-13-15)11-17(14)18-12-20(34-5-8-37-9-6-34)32-22(21(18)25)29-4-7-35;1-13-16(9-15(12-29-13)31-22(36)14-8-18(23(25,26)27)33-30-11-14)17-10-19(28-2-5-35)32-21(20(17)24)34-3-6-37-7-4-34/h4-6,11-13,15-17H,7-10,14H2,1-3H3,(H,34,38)(H,35,37);2-5,12-14,35H,6-11H2,1H3,(H,31,33)(H,32,36);2-5,12-15,33H,6-11H2,1H3,(H,31,34);2-3,10-13,35H,4-9H2,1H3,(H,29,32)(H,31,36);8-12,35H,2-7H2,1H3,(H,28,32)(H,31,36)/t17-;;;;/m1..../s1 |
| InChIKey | RWDSTNBLZQFWMH-GIZSFIMASA-N |
| XLogP | 19.11 |
| TPSA | 549.22 Ų |
| H-Bond Donors | 13 |
| H-Bond Acceptors | 39 |
| Rotatable Bonds | 36 |
| Heavy Atoms | 188 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2637.53 |
| LogP ≤ 5 | 19.11 |
| H-Bond Donors ≤ 5 | 13 |
| H-Bond Acceptors ≤ 10 | 39 |