C137H180ClF2N29O12 — CID 163794410
1-[1-[2-[(5-chloro-2-methylphenyl)methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[[2-(4-fluoropiperidin-1-yl)-4-methylphenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[[2-[(3R)-3-fluoropyrrolidin-1-yl]-4-methylphenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[[4-methyl-2-[(2R)-2-methylpiperidin-1-yl]phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[[4-methyl-2-[(2S)-2-methylpyrrolidin-1-yl]phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[(4-methyl-2-piperidin-1-ylphenyl)methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone (PubChem CID 163794410) has the molecular formula C137H180ClF2N29O12 and a molecular weight of 2498.59 g/mol. Its IUPAC name is 1-[1-[2-[(5-chloro-2-methylphenyl)methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[[2-(4-fluoropiperidin-1-yl)-4-methylphenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[[2-[(3R)-3-fluoropyrrolidin-1-yl]-4-methylphenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[[4-methyl-2-[(2R)-2-methylpiperidin-1-yl]phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[[4-methyl-2-[(2S)-2-methylpyrrolidin-1-yl]phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[(4-methyl-2-piperidin-1-ylphenyl)methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone.
| Compound Name | 1-[1-[2-[(5-chloro-2-methylphenyl)methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[[2-(4-fluoropiperidin-1-yl)-4-methylphenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[[2-[(3R)-3-fluoropyrrolidin-1-yl]-4-methylphenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[[4-methyl-2-[(2R)-2-methylpiperidin-1-yl]phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[[4-methyl-2-[(2S)-2-methylpyrrolidin-1-yl]phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[(4-methyl-2-piperidin-1-ylphenyl)methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone |
|---|---|
| PubChem CID | 163794410 |
| Molecular Formula | C137H180ClF2N29O12 |
| Molecular Weight | 2498.59 g/mol |
| Exact Mass | 2496.40 |
| IUPAC Name | 1-[1-[2-[(5-chloro-2-methylphenyl)methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[[2-(4-fluoropiperidin-1-yl)-4-methylphenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[[2-[(3R)-3-fluoropyrrolidin-1-yl]-4-methylphenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[[4-methyl-2-[(2R)-2-methylpiperidin-1-yl]phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[[4-methyl-2-[(2S)-2-methylpyrrolidin-1-yl]phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[(4-methyl-2-piperidin-1-ylphenyl)methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone |
| SMILES | CC(=O)c1ccn(C(=O)N2CCC3(CCN(Cc4cc(Cl)ccc4C)C3)CC2)n1.CC(=O)c1ccn(C(=O)N2CCN(Cc3ccc(C)cc3N3CCC(F)CC3)CC2)n1.CC(=O)c1ccn(C(=O)N2CCN(Cc3ccc(C)cc3N3CCCCC3)CC2)n1.CC(=O)c1ccn(C(=O)N2CCN(Cc3ccc(C)cc3N3CCCC[C@H]3C)CC2)n1.CC(=O)c1ccn(C(=O)N2CCN(Cc3ccc(C)cc3N3CCC[C@@H]3C)CC2)n1.CC(=O)c1ccn(C(=O)N2CCN(Cc3ccc(C)cc3N3CC[C@@H](F)C3)CC2)n1 |
| InChI | InChI=1S/C24H33N5O2.C23H30FN5O2.2C23H31N5O2.C22H27ClN4O2.C22H28FN5O2/c1-18-7-8-21(23(16-18)28-10-5-4-6-19(28)2)17-26-12-14-27(15-13-26)24(31)29-11-9-22(25-29)20(3)30;1-17-3-4-19(22(15-17)27-8-5-20(24)6-9-27)16-26-11-13-28(14-12-26)23(31)29-10-7-21(25-29)18(2)30;1-17-6-7-20(22(15-17)27-9-4-5-18(27)2)16-25-11-13-26(14-12-25)23(30)28-10-8-21(24-28)19(3)29;1-18-6-7-20(22(16-18)26-9-4-3-5-10-26)17-25-12-14-27(15-13-25)23(30)28-11-8-21(24-28)19(2)29;1-16-3-4-19(23)13-18(16)14-25-10-6-22(15-25)7-11-26(12-8-22)21(29)27-9-5-20(24-27)17(2)28;1-16-3-4-18(21(13-16)27-7-5-19(23)15-27)14-25-9-11-26(12-10-25)22(30)28-8-6-20(24-28)17(2)29/h7-9,11,16,19H,4-6,10,12-15,17H2,1-3H3;3-4,7,10,15,20H,5-6,8-9,11-14,16H2,1-2H3;6-8,10,15,18H,4-5,9,11-14,16H2,1-3H3;6-8,11,16H,3-5,9-10,12-15,17H2,1-2H3;3-5,9,13H,6-8,10-12,14-15H2,1-2H3;3-4,6,8,13,19H,5,7,9-12,14-15H2,1-2H3/t19-;;18-;;;19-/m1.0..1/s1 |
| InChIKey | MZNXDTGGVCYKKW-CSKGIGFASA-N |
| XLogP | 19.75 |
| TPSA | 366.84 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 35 |
| Rotatable Bonds | 23 |
| Heavy Atoms | 181 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2498.59 |
| LogP ≤ 5 | 19.75 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 35 |