1-[(3aR,6aS)-5-(3-phenylanilino)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-4-methylpyrazole-3-carboxylic acid;1-[1-[2-[(5-chloro-2-methoxyphenyl)methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone;1-[1-[2-[(4-chloro-3-morpholin-4-ylphenyl)methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone;1-[1-[1-[(4-chloro-2-piperidin-1-ylphenyl)methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone;1-[4-chloro-1-[4-[[4-pyrrolidin-1-yl-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(2S)-2-methyl-4-[[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone
C144H168Cl4F6N28O16 — CID 163957865
Data last refreshed: (MolForge compound catalog, from PubChem)
About 1-[(3aR,6aS)-5-(3-phenylanilino)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-4-methylpyrazole-3-carboxylic acid;1-[1-[2-[(5-chloro-2-methoxyphenyl)methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone;1-[1-[2-[(4-chloro-3-morpholin-4-ylphenyl)methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone;1-[1-[1-[(4-chloro-2-piperidin-1-ylphenyl)methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone;1-[4-chloro-1-[4-[[4-pyrrolidin-1-yl-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(2S)-2-methyl-4-[[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone
1-[(3aR,6aS)-5-(3-phenylanilino)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-4-methylpyrazole-3-carboxylic acid;1-[1-[2-[(5-chloro-2-methoxyphenyl)methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone;1-[1-[2-[(4-chloro-3-morpholin-4-ylphenyl)methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone;1-[1-[1-[(4-chloro-2-piperidin-1-ylphenyl)methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone;1-[4-chloro-1-[4-[[4-pyrrolidin-1-yl-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(2S)-2-methyl-4-[[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone (PubChem CID 163957865) has the molecular formula C144H168Cl4F6N28O16 and a molecular weight of 2802.91 g/mol. Its IUPAC name is 1-[(3aR,6aS)-5-(3-phenylanilino)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-4-methylpyrazole-3-carboxylic acid;1-[1-[2-[(5-chloro-2-methoxyphenyl)methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone;1-[1-[2-[(4-chloro-3-morpholin-4-ylphenyl)methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone;1-[1-[1-[(4-chloro-2-piperidin-1-ylphenyl)methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone;1-[4-chloro-1-[4-[[4-pyrrolidin-1-yl-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(2S)-2-methyl-4-[[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone.
Molecular Properties
| Compound Name | 1-[(3aR,6aS)-5-(3-phenylanilino)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-4-methylpyrazole-3-carboxylic acid;1-[1-[2-[(5-chloro-2-methoxyphenyl)methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone;1-[1-[2-[(4-chloro-3-morpholin-4-ylphenyl)methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone;1-[1-[1-[(4-chloro-2-piperidin-1-ylphenyl)methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone;1-[4-chloro-1-[4-[[4-pyrrolidin-1-yl-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(2S)-2-methyl-4-[[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone |
|---|---|
| PubChem CID | 163957865 |
| Molecular Formula | C144H168Cl4F6N28O16 |
| Molecular Weight | 2802.91 g/mol |
| Exact Mass | 2799.19 |
| IUPAC Name | 1-[(3aR,6aS)-5-(3-phenylanilino)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-4-methylpyrazole-3-carboxylic acid;1-[1-[2-[(5-chloro-2-methoxyphenyl)methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone;1-[1-[2-[(4-chloro-3-morpholin-4-ylphenyl)methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone;1-[1-[1-[(4-chloro-2-piperidin-1-ylphenyl)methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone;1-[4-chloro-1-[4-[[4-pyrrolidin-1-yl-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(2S)-2-methyl-4-[[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone |
| SMILES | CC(=O)c1ccn(C(=O)N2CCC3(CCCN3Cc3ccc(Cl)cc3N3CCCCC3)CC2)n1.CC(=O)c1ccn(C(=O)N2CCC3(CCN(Cc4ccc(Cl)c(N5CCOCC5)c4)C3)CC2)n1.CC(=O)c1ccn(C(=O)N2CCN(Cc3cccc(Oc4cc(C(F)(F)F)ccn4)c3)C[C@@H]2C)n1.CC(=O)c1nn(C(=O)N2CCN(Cc3ccc(N4CCCC4)cc3C(F)(F)F)CC2)cc1Cl.COc1ccc(Cl)cc1CN1CCC2(CCN(C(=O)n3ccc(C(C)=O)n3)CC2)C1.Cc1cn(C(=O)N2C[C@H]3CC(Nc4cccc(-c5ccccc5)c4)C[C@H]3C2)nc1C(=O)O |
| InChI | InChI=1S/C26H34ClN5O2.C25H32ClN5O3.C25H26N4O3.C24H24F3N5O3.C22H25ClF3N5O2.C22H27ClN4O3/c1-20(33)23-8-15-32(28-23)25(34)30-16-10-26(11-17-30)9-5-14-31(26)19-21-6-7-22(27)18-24(21)29-12-3-2-4-13-29;1-19(32)22-4-8-31(27-22)24(33)30-10-6-25(7-11-30)5-9-28(18-25)17-20-2-3-21(26)23(16-20)29-12-14-34-15-13-29;1-16-13-29(27-23(16)24(30)31)25(32)28-14-19-11-22(12-20(19)15-28)26-21-9-5-8-18(10-21)17-6-3-2-4-7-17;1-16-14-30(10-11-31(16)23(34)32-9-7-21(29-32)17(2)33)15-18-4-3-5-20(12-18)35-22-13-19(6-8-28-22)24(25,26)27;1-15(32)20-19(23)14-31(27-20)21(33)30-10-8-28(9-11-30)13-16-4-5-17(29-6-2-3-7-29)12-18(16)22(24,25)26;1-16(28)19-5-9-27(24-19)21(29)26-11-7-22(8-12-26)6-10-25(15-22)14-17-13-18(23)3-4-20(17)30-2/h6-8,15,18H,2-5,9-14,16-17,19H2,1H3;2-4,8,16H,5-7,9-15,17-18H2,1H3;2-10,13,19-20,22,26H,11-12,14-15H2,1H3,(H,30,31);3-9,12-13,16H,10-11,14-15H2,1-2H3;4-5,12,14H,2-3,6-11,13H2,1H3;3-5,9,13H,6-8,10-12,14-15H2,1-2H3/t;;19-,20+,22?;16-;;/m...0../s1 |
| InChIKey | SEYXLGUCKUBVDJ-RGUVEQMZSA-N |
| XLogP | 25.02 |
| TPSA | 429.96 Ų |
| H-Bond Donors | 2 |
| H-Bond Acceptors | 37 |
| Rotatable Bonds | 25 |
| Heavy Atoms | 198 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2802.91 |
| LogP ≤ 5 | 25.02 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 37 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'} |
|---|
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Sources
- PubChem CID 163957865 — identifiers, structure, computed properties (public domain)
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