C98H101F5N16O12 — CID 161116090
3-[[5-fluoro-1-[2-(4-methylmorpholin-2-yl)ethyl]indazol-3-yl]methyl]pyridine-4-carboxylic acid;3-[[5-fluoro-1-(2-morpholin-4-ylethyl)indazol-3-yl]methyl]pyridine-4-carboxylic acid;3-[(5-methyl-1-propylindol-3-yl)methyl]pyridine-4-carboxylic acid;3-[[5-methyl-1-[(3S)-pyrrolidin-3-yl]indazol-3-yl]methyl]pyridine-4-carboxylic acid;3-[[5-methyl-1-(3,3,3-trifluoropropyl)indol-3-yl]methyl]pyridine-4-carboxylic acid (PubChem CID 161116090) has the molecular formula C98H101F5N16O12 and a molecular weight of 1789.98 g/mol. Its IUPAC name is 3-[[5-fluoro-1-[2-(4-methylmorpholin-2-yl)ethyl]indazol-3-yl]methyl]pyridine-4-carboxylic acid;3-[[5-fluoro-1-(2-morpholin-4-ylethyl)indazol-3-yl]methyl]pyridine-4-carboxylic acid;3-[(5-methyl-1-propylindol-3-yl)methyl]pyridine-4-carboxylic acid;3-[[5-methyl-1-[(3S)-pyrrolidin-3-yl]indazol-3-yl]methyl]pyridine-4-carboxylic acid;3-[[5-methyl-1-(3,3,3-trifluoropropyl)indol-3-yl]methyl]pyridine-4-carboxylic acid.
| Compound Name | 3-[[5-fluoro-1-[2-(4-methylmorpholin-2-yl)ethyl]indazol-3-yl]methyl]pyridine-4-carboxylic acid;3-[[5-fluoro-1-(2-morpholin-4-ylethyl)indazol-3-yl]methyl]pyridine-4-carboxylic acid;3-[(5-methyl-1-propylindol-3-yl)methyl]pyridine-4-carboxylic acid;3-[[5-methyl-1-[(3S)-pyrrolidin-3-yl]indazol-3-yl]methyl]pyridine-4-carboxylic acid;3-[[5-methyl-1-(3,3,3-trifluoropropyl)indol-3-yl]methyl]pyridine-4-carboxylic acid |
|---|---|
| PubChem CID | 161116090 |
| Molecular Formula | C98H101F5N16O12 |
| Molecular Weight | 1789.98 g/mol |
| Exact Mass | 1788.77 |
| IUPAC Name | 3-[[5-fluoro-1-[2-(4-methylmorpholin-2-yl)ethyl]indazol-3-yl]methyl]pyridine-4-carboxylic acid;3-[[5-fluoro-1-(2-morpholin-4-ylethyl)indazol-3-yl]methyl]pyridine-4-carboxylic acid;3-[(5-methyl-1-propylindol-3-yl)methyl]pyridine-4-carboxylic acid;3-[[5-methyl-1-[(3S)-pyrrolidin-3-yl]indazol-3-yl]methyl]pyridine-4-carboxylic acid;3-[[5-methyl-1-(3,3,3-trifluoropropyl)indol-3-yl]methyl]pyridine-4-carboxylic acid |
| SMILES | CCCn1cc(Cc2cnccc2C(=O)O)c2cc(C)ccc21.CN1CCOC(CCn2nc(Cc3cnccc3C(=O)O)c3cc(F)ccc32)C1.Cc1ccc2c(c1)c(Cc1cnccc1C(=O)O)cn2CCC(F)(F)F.Cc1ccc2c(c1)c(Cc1cnccc1C(=O)O)nn2[C@H]1CCNC1.O=C(O)c1ccncc1Cc1nn(CCN2CCOCC2)c2ccc(F)cc12 |
| InChI | InChI=1S/C21H23FN4O3.C20H21FN4O3.C19H17F3N2O2.C19H20N4O2.C19H20N2O2/c1-25-8-9-29-16(13-25)5-7-26-20-3-2-15(22)11-18(20)19(24-26)10-14-12-23-6-4-17(14)21(27)28;21-15-1-2-19-17(12-15)18(11-14-13-22-4-3-16(14)20(26)27)23-25(19)6-5-24-7-9-28-10-8-24;1-12-2-3-17-16(8-12)14(11-24(17)7-5-19(20,21)22)9-13-10-23-6-4-15(13)18(25)26;1-12-2-3-18-16(8-12)17(22-23(18)14-4-6-21-11-14)9-13-10-20-7-5-15(13)19(24)25;1-3-8-21-12-15(17-9-13(2)4-5-18(17)21)10-14-11-20-7-6-16(14)19(22)23/h2-4,6,11-12,16H,5,7-10,13H2,1H3,(H,27,28);1-4,12-13H,5-11H2,(H,26,27);2-4,6,8,10-11H,5,7,9H2,1H3,(H,25,26);2-3,5,7-8,10,14,21H,4,6,9,11H2,1H3,(H,24,25);4-7,9,11-12H,3,8,10H2,1-2H3,(H,22,23)/t;;;14-;/m...0./s1 |
| InChIKey | UKIHKQRWKXFOQK-OIMZYQOFSA-N |
| XLogP | 15.96 |
| TPSA | 351.24 Ų |
| H-Bond Donors | 6 |
| H-Bond Acceptors | 23 |
| Rotatable Bonds | 26 |
| Heavy Atoms | 131 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1789.98 |
| LogP ≤ 5 | 15.96 |
| H-Bond Donors ≤ 5 | 6 |
| H-Bond Acceptors ≤ 10 | 23 |