C108H121N23O12 — CID 158109434
(3R)-3-(methoxymethyl)-N-(3-morpholin-4-yl-1H-indazol-5-yl)-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]pyrrolidine-3-carboxamide;(3S)-3-methoxy-N-(3-morpholin-4-yl-1H-indazol-5-yl)-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperidin-1-yl]ethyl]pyrrolidine-3-carboxamide;(3S)-3-methoxy-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-N-[3-(4-propan-2-yloxyphenyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide (PubChem CID 158109434) has the molecular formula C108H121N23O12 and a molecular weight of 1933.30 g/mol. Its IUPAC name is (3R)-3-(methoxymethyl)-N-(3-morpholin-4-yl-1H-indazol-5-yl)-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]pyrrolidine-3-carboxamide;(3S)-3-methoxy-N-(3-morpholin-4-yl-1H-indazol-5-yl)-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperidin-1-yl]ethyl]pyrrolidine-3-carboxamide;(3S)-3-methoxy-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-N-[3-(4-propan-2-yloxyphenyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide.
| Compound Name | (3R)-3-(methoxymethyl)-N-(3-morpholin-4-yl-1H-indazol-5-yl)-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]pyrrolidine-3-carboxamide;(3S)-3-methoxy-N-(3-morpholin-4-yl-1H-indazol-5-yl)-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperidin-1-yl]ethyl]pyrrolidine-3-carboxamide;(3S)-3-methoxy-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-N-[3-(4-propan-2-yloxyphenyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide |
|---|---|
| PubChem CID | 158109434 |
| Molecular Formula | C108H121N23O12 |
| Molecular Weight | 1933.30 g/mol |
| Exact Mass | 1931.96 |
| IUPAC Name | (3R)-3-(methoxymethyl)-N-(3-morpholin-4-yl-1H-indazol-5-yl)-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]pyrrolidine-3-carboxamide;(3S)-3-methoxy-N-(3-morpholin-4-yl-1H-indazol-5-yl)-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperidin-1-yl]ethyl]pyrrolidine-3-carboxamide;(3S)-3-methoxy-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-N-[3-(4-propan-2-yloxyphenyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide |
| SMILES | COC[C@@]1(C(=O)Nc2ccc3[nH]nc(N4CCOCC4)c3c2)CCN(CC(=O)N2CC=C(c3ccc(-c4ncccn4)cc3)CC2)C1.CO[C@@]1(C(=O)Nc2ccc3[nH]nc(-c4ccc(OC(C)C)cc4)c3c2)CCN(CC(=O)N2CC=C(c3ccc(-c4ncccn4)cc3)CC2)C1.CO[C@@]1(C(=O)Nc2ccc3[nH]nc(N4CCOCC4)c3c2)CCN(CC(=O)N2CCC(c3ccc(-c4ncccn4)cc3)CC2)C1 |
| InChI | InChI=1S/C39H41N7O4.C35H40N8O4.C34H40N8O4/c1-26(2)50-32-12-9-29(10-13-32)36-33-23-31(11-14-34(33)43-44-36)42-38(48)39(49-3)17-22-45(25-39)24-35(47)46-20-15-28(16-21-46)27-5-7-30(8-6-27)37-40-18-4-19-41-37;1-46-24-35(34(45)38-28-7-8-30-29(21-28)33(40-39-30)43-17-19-47-20-18-43)11-16-41(23-35)22-31(44)42-14-9-26(10-15-42)25-3-5-27(6-4-25)32-36-12-2-13-37-32;1-45-34(33(44)37-27-7-8-29-28(21-27)32(39-38-29)42-17-19-46-20-18-42)11-16-40(23-34)22-30(43)41-14-9-25(10-15-41)24-3-5-26(6-4-24)31-35-12-2-13-36-31/h4-15,18-19,23,26H,16-17,20-22,24-25H2,1-3H3,(H,42,48)(H,43,44);2-9,12-13,21H,10-11,14-20,22-24H2,1H3,(H,38,45)(H,39,40);2-8,12-13,21,25H,9-11,14-20,22-23H2,1H3,(H,37,44)(H,38,39)/t39-;35-;34-/m010/s1 |
| InChIKey | FQFYCHGCWOUADZ-CCVCYNAOSA-N |
| XLogP | 12.56 |
| TPSA | 383.19 Ų |
| H-Bond Donors | 6 |
| H-Bond Acceptors | 26 |
| Rotatable Bonds | 27 |
| Heavy Atoms | 143 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1933.30 |
| LogP ≤ 5 | 12.56 |
| H-Bond Donors ≤ 5 | 6 |
| H-Bond Acceptors ≤ 10 | 26 |