C168H222F3N17O10 — CID 91179236
(2R)-2-[(3S,4S)-3-[[4-[3-(3-cyano-4-fluorophenyl)propyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-[(3S,4S)-3-[[4-[3-(2-cyano-3-methylphenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-[(3S,4S)-3-[[4-[3-(4-cyano-3-methylphenyl)propyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-[(3S,4S)-3-[[4-[3-(4-cyanophenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylbutanoic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-phenyl-4-[[4-[3-([1,2,4]triazolo[1,5-a]pyridin-6-yl)propyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid (PubChem CID 91179236) has the molecular formula C168H222F3N17O10 and a molecular weight of 2696.73 g/mol. Its IUPAC name is (2R)-2-[(3S,4S)-3-[[4-[3-(3-cyano-4-fluorophenyl)propyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-[(3S,4S)-3-[[4-[3-(2-cyano-3-methylphenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-[(3S,4S)-3-[[4-[3-(4-cyano-3-methylphenyl)propyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-[(3S,4S)-3-[[4-[3-(4-cyanophenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylbutanoic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-phenyl-4-[[4-[3-([1,2,4]triazolo[1,5-a]pyridin-6-yl)propyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid.
| Compound Name | (2R)-2-[(3S,4S)-3-[[4-[3-(3-cyano-4-fluorophenyl)propyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-[(3S,4S)-3-[[4-[3-(2-cyano-3-methylphenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-[(3S,4S)-3-[[4-[3-(4-cyano-3-methylphenyl)propyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-[(3S,4S)-3-[[4-[3-(4-cyanophenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylbutanoic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-phenyl-4-[[4-[3-([1,2,4]triazolo[1,5-a]pyridin-6-yl)propyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid |
|---|---|
| PubChem CID | 91179236 |
| Molecular Formula | C168H222F3N17O10 |
| Molecular Weight | 2696.73 g/mol |
| Exact Mass | 2694.73 |
| IUPAC Name | (2R)-2-[(3S,4S)-3-[[4-[3-(3-cyano-4-fluorophenyl)propyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-[(3S,4S)-3-[[4-[3-(2-cyano-3-methylphenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-[(3S,4S)-3-[[4-[3-(4-cyano-3-methylphenyl)propyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-[(3S,4S)-3-[[4-[3-(4-cyanophenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylbutanoic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-phenyl-4-[[4-[3-([1,2,4]triazolo[1,5-a]pyridin-6-yl)propyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid |
| SMILES | CC(C)[C@H](C(=O)O)N1C[C@H](CN2CCC(CCCc3ccc(C#N)cc3)CC2)[C@@H](c2cccc(F)c2)C1.Cc1cc(CCCC2CCN(C[C@H]3CN([C@@H](C(=O)O)C4CCCCC4)C[C@@H]3c3ccccc3)CC2)ccc1C#N.Cc1cccc(CCCC2CCN(C[C@H]3CN([C@@H](C(=O)O)C4CCCCC4)C[C@@H]3c3cccc(F)c3)CC2)c1C#N.N#Cc1cc(CCCC2CCN(C[C@H]3CN([C@@H](C(=O)O)C4CCCCC4)C[C@@H]3c3ccccc3)CC2)ccc1F.O=C(O)[C@@H](C1CCCCC1)N1C[C@H](CN2CCC(CCCc3ccc4ncnn4c3)CC2)[C@@H](c2ccccc2)C1 |
| InChI | InChI=1S/C35H46FN3O2.C35H47N3O2.C34H44FN3O2.C33H45N5O2.C31H40FN3O2/c1-25-8-5-12-27(32(25)21-37)13-6-9-26-16-18-38(19-17-26)22-30-23-39(24-33(30)29-14-7-15-31(36)20-29)34(35(40)41)28-10-3-2-4-11-28;1-26-21-28(15-16-31(26)22-36)10-8-9-27-17-19-37(20-18-27)23-32-24-38(25-33(32)29-11-4-2-5-12-29)34(35(39)40)30-13-6-3-7-14-30;35-32-15-14-26(20-29(32)21-36)9-7-8-25-16-18-37(19-17-25)22-30-23-38(24-31(30)27-10-3-1-4-11-27)33(34(39)40)28-12-5-2-6-13-28;39-33(40)32(28-12-5-2-6-13-28)37-22-29(30(23-37)27-10-3-1-4-11-27)21-36-18-16-25(17-19-36)8-7-9-26-14-15-31-34-24-35-38(31)20-26;1-22(2)30(31(36)37)35-20-27(29(21-35)26-7-4-8-28(32)17-26)19-34-15-13-24(14-16-34)6-3-5-23-9-11-25(18-33)12-10-23/h5,7-8,12,14-15,20,26,28,30,33-34H,2-4,6,9-11,13,16-19,22-24H2,1H3,(H,40,41);2,4-5,11-12,15-16,21,27,30,32-34H,3,6-10,13-14,17-20,23-25H2,1H3,(H,39,40);1,3-4,10-11,14-15,20,25,28,30-31,33H,2,5-9,12-13,16-19,22-24H2,(H,39,40);1,3-4,10-11,14-15,20,24-25,28-30,32H,2,5-9,12-13,16-19,21-23H2,(H,39,40);4,7-12,17,22,24,27,29-30H,3,5-6,13-16,19-21H2,1-2H3,(H,36,37)/t30-,33+,34+;32-,33+,34+;30-,31+,33+;29-,30+,32+;27-,29+,30+/m00000/s1 |
| InChIKey | ZLGQACZMOFBYMT-GTRIPQAUSA-N |
| XLogP | 30.99 |
| TPSA | 344.25 Ų |
| H-Bond Donors | 5 |
| H-Bond Acceptors | 22 |
| Rotatable Bonds | 50 |
| Heavy Atoms | 198 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2696.73 |
| LogP ≤ 5 | 30.99 |
| H-Bond Donors ≤ 5 | 5 |
| H-Bond Acceptors ≤ 10 | 22 |