C96H104F4N16O8 — CID 165008538
tert-butyl 4-[4-(3-carbamoyl-4-pyridinyl)-5-(4-fluorophenyl)-1H-pyrrol-2-yl]piperidine-1-carboxylate;tert-butyl 4-[4-(3-cyano-4-pyridinyl)-5-(4-fluorophenyl)-1H-pyrrol-2-yl]piperidine-1-carboxylate;4-[2-(4-fluorophenyl)-5-(1-methylpiperidin-4-yl)-1H-pyrrol-3-yl]pyridine-3-carboxamide;4-[2-(4-fluorophenyl)-5-piperidin-4-yl-1H-pyrrol-3-yl]pyridine-3-carboxamide;methanol (PubChem CID 165008538) has the molecular formula C96H104F4N16O8 and a molecular weight of 1685.98 g/mol. Its IUPAC name is tert-butyl 4-[4-(3-carbamoyl-4-pyridinyl)-5-(4-fluorophenyl)-1H-pyrrol-2-yl]piperidine-1-carboxylate;tert-butyl 4-[4-(3-cyano-4-pyridinyl)-5-(4-fluorophenyl)-1H-pyrrol-2-yl]piperidine-1-carboxylate;4-[2-(4-fluorophenyl)-5-(1-methylpiperidin-4-yl)-1H-pyrrol-3-yl]pyridine-3-carboxamide;4-[2-(4-fluorophenyl)-5-piperidin-4-yl-1H-pyrrol-3-yl]pyridine-3-carboxamide;methanol.
| Compound Name | tert-butyl 4-[4-(3-carbamoyl-4-pyridinyl)-5-(4-fluorophenyl)-1H-pyrrol-2-yl]piperidine-1-carboxylate;tert-butyl 4-[4-(3-cyano-4-pyridinyl)-5-(4-fluorophenyl)-1H-pyrrol-2-yl]piperidine-1-carboxylate;4-[2-(4-fluorophenyl)-5-(1-methylpiperidin-4-yl)-1H-pyrrol-3-yl]pyridine-3-carboxamide;4-[2-(4-fluorophenyl)-5-piperidin-4-yl-1H-pyrrol-3-yl]pyridine-3-carboxamide;methanol |
|---|---|
| PubChem CID | 165008538 |
| Molecular Formula | C96H104F4N16O8 |
| Molecular Weight | 1685.98 g/mol |
| Exact Mass | 1684.82 |
| IUPAC Name | tert-butyl 4-[4-(3-carbamoyl-4-pyridinyl)-5-(4-fluorophenyl)-1H-pyrrol-2-yl]piperidine-1-carboxylate;tert-butyl 4-[4-(3-cyano-4-pyridinyl)-5-(4-fluorophenyl)-1H-pyrrol-2-yl]piperidine-1-carboxylate;4-[2-(4-fluorophenyl)-5-(1-methylpiperidin-4-yl)-1H-pyrrol-3-yl]pyridine-3-carboxamide;4-[2-(4-fluorophenyl)-5-piperidin-4-yl-1H-pyrrol-3-yl]pyridine-3-carboxamide;methanol |
| SMILES | CC(C)(C)OC(=O)N1CCC(c2cc(-c3ccncc3C#N)c(-c3ccc(F)cc3)[nH]2)CC1.CC(C)(C)OC(=O)N1CCC(c2cc(-c3ccncc3C(N)=O)c(-c3ccc(F)cc3)[nH]2)CC1.CN1CCC(c2cc(-c3ccncc3C(N)=O)c(-c3ccc(F)cc3)[nH]2)CC1.CO.NC(=O)c1cnccc1-c1cc(C2CCNCC2)[nH]c1-c1ccc(F)cc1 |
| InChI | InChI=1S/C26H29FN4O3.C26H27FN4O2.C22H23FN4O.C21H21FN4O.CH4O/c1-26(2,3)34-25(33)31-12-9-16(10-13-31)22-14-20(19-8-11-29-15-21(19)24(28)32)23(30-22)17-4-6-18(27)7-5-17;1-26(2,3)33-25(32)31-12-9-17(10-13-31)23-14-22(21-8-11-29-16-19(21)15-28)24(30-23)18-4-6-20(27)7-5-18;1-27-10-7-14(8-11-27)20-12-18(17-6-9-25-13-19(17)22(24)28)21(26-20)15-2-4-16(23)5-3-15;22-15-3-1-14(2-4-15)20-17(16-7-10-25-12-18(16)21(23)27)11-19(26-20)13-5-8-24-9-6-13;1-2/h4-8,11,14-16,30H,9-10,12-13H2,1-3H3,(H2,28,32);4-8,11,14,16-17,30H,9-10,12-13H2,1-3H3;2-6,9,12-14,26H,7-8,10-11H2,1H3,(H2,24,28);1-4,7,10-13,24,26H,5-6,8-9H2,(H2,23,27);2H,1H3 |
| InChIKey | JIMBMWGXMBUKPH-UHFFFAOYSA-N |
| XLogP | 17.81 |
| TPSA | 362.36 Ų |
| H-Bond Donors | 9 |
| H-Bond Acceptors | 15 |
| Rotatable Bonds | 15 |
| Heavy Atoms | 124 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1685.98 |
| LogP ≤ 5 | 17.81 |
| H-Bond Donors ≤ 5 | 9 |
| H-Bond Acceptors ≤ 10 | 15 |