C119H111F4N11O15 — CID 157185294
1-[2-fluoro-4-[[2-[4-[(3R)-3-hydroxypyrrolidine-1-carbonyl]-1H-pyrrol-2-yl]-4-pyridinyl]oxy]phenyl]-3-(3-methylphenyl)propan-2-one;5-[4-[3-fluoro-4-[3-(3-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-N-(4-oxopentyl)-1H-pyrrole-3-carboxamide;5-[4-[3-fluoro-4-[3-(3-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxylic acid;1-[2-fluoro-4-[[2-[4-(3-methylpiperidine-1-carbonyl)-1H-pyrrol-2-yl]-4-pyridinyl]oxy]phenyl]-3-(3-methylphenyl)propan-2-one (PubChem CID 157185294) has the molecular formula C119H111F4N11O15 and a molecular weight of 2011.25 g/mol. Its IUPAC name is 1-[2-fluoro-4-[[2-[4-[(3R)-3-hydroxypyrrolidine-1-carbonyl]-1H-pyrrol-2-yl]-4-pyridinyl]oxy]phenyl]-3-(3-methylphenyl)propan-2-one;5-[4-[3-fluoro-4-[3-(3-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-N-(4-oxopentyl)-1H-pyrrole-3-carboxamide;5-[4-[3-fluoro-4-[3-(3-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxylic acid;1-[2-fluoro-4-[[2-[4-(3-methylpiperidine-1-carbonyl)-1H-pyrrol-2-yl]-4-pyridinyl]oxy]phenyl]-3-(3-methylphenyl)propan-2-one.
| Compound Name | 1-[2-fluoro-4-[[2-[4-[(3R)-3-hydroxypyrrolidine-1-carbonyl]-1H-pyrrol-2-yl]-4-pyridinyl]oxy]phenyl]-3-(3-methylphenyl)propan-2-one;5-[4-[3-fluoro-4-[3-(3-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-N-(4-oxopentyl)-1H-pyrrole-3-carboxamide;5-[4-[3-fluoro-4-[3-(3-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxylic acid;1-[2-fluoro-4-[[2-[4-(3-methylpiperidine-1-carbonyl)-1H-pyrrol-2-yl]-4-pyridinyl]oxy]phenyl]-3-(3-methylphenyl)propan-2-one |
|---|---|
| PubChem CID | 157185294 |
| Molecular Formula | C119H111F4N11O15 |
| Molecular Weight | 2011.25 g/mol |
| Exact Mass | 2009.82 |
| IUPAC Name | 1-[2-fluoro-4-[[2-[4-[(3R)-3-hydroxypyrrolidine-1-carbonyl]-1H-pyrrol-2-yl]-4-pyridinyl]oxy]phenyl]-3-(3-methylphenyl)propan-2-one;5-[4-[3-fluoro-4-[3-(3-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-N-(4-oxopentyl)-1H-pyrrole-3-carboxamide;5-[4-[3-fluoro-4-[3-(3-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxylic acid;1-[2-fluoro-4-[[2-[4-(3-methylpiperidine-1-carbonyl)-1H-pyrrol-2-yl]-4-pyridinyl]oxy]phenyl]-3-(3-methylphenyl)propan-2-one |
| SMILES | CC(=O)CCCNC(=O)c1c[nH]c(-c2cc(Oc3ccc(CC(=O)Cc4cccc(C)c4)c(F)c3)ccn2)c1.Cc1cccc(CC(=O)Cc2ccc(Oc3ccnc(-c4cc(C(=O)N5CCCC(C)C5)c[nH]4)c3)cc2F)c1.Cc1cccc(CC(=O)Cc2ccc(Oc3ccnc(-c4cc(C(=O)N5CC[C@@H](O)C5)c[nH]4)c3)cc2F)c1.Cc1cccc(CC(=O)Cc2ccc(Oc3ccnc(-c4cc(C(=O)O)c[nH]4)c3)cc2F)c1 |
| InChI | InChI=1S/C32H32FN3O3.C31H30FN3O4.C30H28FN3O4.C26H21FN2O4/c1-21-5-3-7-23(13-21)14-26(37)15-24-8-9-27(17-29(24)33)39-28-10-11-34-31(18-28)30-16-25(19-35-30)32(38)36-12-4-6-22(2)20-36;1-20-5-3-7-22(13-20)14-25(37)15-23-8-9-26(17-28(23)32)39-27-10-12-33-30(18-27)29-16-24(19-35-29)31(38)34-11-4-6-21(2)36;1-19-3-2-4-20(11-19)12-24(36)13-21-5-6-25(15-27(21)31)38-26-7-9-32-29(16-26)28-14-22(17-33-28)30(37)34-10-8-23(35)18-34;1-16-3-2-4-17(9-16)10-20(30)11-18-5-6-21(13-23(18)27)33-22-7-8-28-25(14-22)24-12-19(15-29-24)26(31)32/h3,5,7-11,13,16-19,22,35H,4,6,12,14-15,20H2,1-2H3;3,5,7-10,12-13,16-19,35H,4,6,11,14-15H2,1-2H3,(H,34,38);2-7,9,11,14-17,23,33,35H,8,10,12-13,18H2,1H3;2-9,12-15,29H,10-11H2,1H3,(H,31,32)/t;;23-;/m..1./s1 |
| InChIKey | APAWYDSVYVOBMV-JRRUULGYSA-N |
| XLogP | 22.56 |
| TPSA | 364.24 Ų |
| H-Bond Donors | 7 |
| H-Bond Acceptors | 18 |
| Rotatable Bonds | 36 |
| Heavy Atoms | 149 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2011.25 |
| LogP ≤ 5 | 22.56 |
| H-Bond Donors ≤ 5 | 7 |
| H-Bond Acceptors ≤ 10 | 18 |
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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