C102H125ClN32O16 — CID 161206907
bis(tert-butyl 4-aminopyrazole-1-carboxylate);tert-butyl 4-[[3-cyano-6-[(2R,3R)-3-[(4-cyclopropylbenzoyl)amino]-2-methylpiperidin-1-yl]pyrazin-2-yl]amino]pyrazole-1-carboxylate;tert-butyl 4-nitropyrazole-1-carboxylate;N-[(2R)-1-(6-chloro-5-isocyanopyrazin-2-yl)-2-methylpiperidin-3-yl]-4-cyclopropylbenzamide;5-[(2R,3R)-3-[(4-cyclopropylbenzoyl)amino]-2-methylpiperidin-1-yl]-3-(1H-pyrazol-4-ylamino)pyrazine-2-carboxamide;4-nitro-2H-pyrrole (PubChem CID 161206907) has the molecular formula C102H125ClN32O16 and a molecular weight of 2090.78 g/mol. Its IUPAC name is bis(tert-butyl 4-aminopyrazole-1-carboxylate);tert-butyl 4-[[3-cyano-6-[(2R,3R)-3-[(4-cyclopropylbenzoyl)amino]-2-methylpiperidin-1-yl]pyrazin-2-yl]amino]pyrazole-1-carboxylate;tert-butyl 4-nitropyrazole-1-carboxylate;N-[(2R)-1-(6-chloro-5-isocyanopyrazin-2-yl)-2-methylpiperidin-3-yl]-4-cyclopropylbenzamide;5-[(2R,3R)-3-[(4-cyclopropylbenzoyl)amino]-2-methylpiperidin-1-yl]-3-(1H-pyrazol-4-ylamino)pyrazine-2-carboxamide;4-nitro-2H-pyrrole.
| Compound Name | bis(tert-butyl 4-aminopyrazole-1-carboxylate);tert-butyl 4-[[3-cyano-6-[(2R,3R)-3-[(4-cyclopropylbenzoyl)amino]-2-methylpiperidin-1-yl]pyrazin-2-yl]amino]pyrazole-1-carboxylate;tert-butyl 4-nitropyrazole-1-carboxylate;N-[(2R)-1-(6-chloro-5-isocyanopyrazin-2-yl)-2-methylpiperidin-3-yl]-4-cyclopropylbenzamide;5-[(2R,3R)-3-[(4-cyclopropylbenzoyl)amino]-2-methylpiperidin-1-yl]-3-(1H-pyrazol-4-ylamino)pyrazine-2-carboxamide;4-nitro-2H-pyrrole |
|---|---|
| PubChem CID | 161206907 |
| Molecular Formula | C102H125ClN32O16 |
| Molecular Weight | 2090.78 g/mol |
| Exact Mass | 2088.96 |
| IUPAC Name | bis(tert-butyl 4-aminopyrazole-1-carboxylate);tert-butyl 4-[[3-cyano-6-[(2R,3R)-3-[(4-cyclopropylbenzoyl)amino]-2-methylpiperidin-1-yl]pyrazin-2-yl]amino]pyrazole-1-carboxylate;tert-butyl 4-nitropyrazole-1-carboxylate;N-[(2R)-1-(6-chloro-5-isocyanopyrazin-2-yl)-2-methylpiperidin-3-yl]-4-cyclopropylbenzamide;5-[(2R,3R)-3-[(4-cyclopropylbenzoyl)amino]-2-methylpiperidin-1-yl]-3-(1H-pyrazol-4-ylamino)pyrazine-2-carboxamide;4-nitro-2H-pyrrole |
| SMILES | CC(C)(C)OC(=O)n1cc(N)cn1.CC(C)(C)OC(=O)n1cc(N)cn1.CC(C)(C)OC(=O)n1cc([N+](=O)[O-])cn1.C[C@@H]1[C@H](NC(=O)c2ccc(C3CC3)cc2)CCCN1c1cnc(C#N)c(Nc2cnn(C(=O)OC(C)(C)C)c2)n1.C[C@@H]1[C@H](NC(=O)c2ccc(C3CC3)cc2)CCCN1c1cnc(C(N)=O)c(Nc2cn[nH]c2)n1.O=[N+]([O-])C1=CCN=C1.[C-]#[N+]c1ncc(N2CCCC(NC(=O)c3ccc(C4CC4)cc3)[C@H]2C)nc1Cl |
| InChI | InChI=1S/C29H34N8O3.C24H28N8O2.C21H22ClN5O.C8H11N3O4.2C8H13N3O2.C4H4N2O2/c1-18-23(34-27(38)21-11-9-20(10-12-21)19-7-8-19)6-5-13-36(18)25-16-31-24(14-30)26(35-25)33-22-15-32-37(17-22)28(39)40-29(2,3)4;1-14-19(30-24(34)17-8-6-16(7-9-17)15-4-5-15)3-2-10-32(14)20-13-26-21(22(25)33)23(31-20)29-18-11-27-28-12-18;1-13-17(25-21(28)16-9-7-15(8-10-16)14-5-6-14)4-3-11-27(13)18-12-24-20(23-2)19(22)26-18;1-8(2,3)15-7(12)10-5-6(4-9-10)11(13)14;2*1-8(2,3)13-7(12)11-5-6(9)4-10-11;7-6(8)4-1-2-5-3-4/h9-12,15-19,23H,5-8,13H2,1-4H3,(H,33,35)(H,34,38);6-9,11-15,19H,2-5,10H2,1H3,(H2,25,33)(H,27,28)(H,29,31)(H,30,34);7-10,12-14,17H,3-6,11H2,1H3,(H,25,28);4-5H,1-3H3;2*4-5H,9H2,1-3H3;1,3H,2H2/t18-,23-;14-,19-;13-,17?;;;;/m111..../s1 |
| InChIKey | UVSJNTFCKPQXDL-NCEVZLIWSA-N |
| XLogP | 16.09 |
| TPSA | 625.50 Ų |
| H-Bond Donors | 9 |
| H-Bond Acceptors | 40 |
| Rotatable Bonds | 19 |
| Heavy Atoms | 151 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2090.78 |
| LogP ≤ 5 | 16.09 |
| H-Bond Donors ≤ 5 | 9 |
| H-Bond Acceptors ≤ 10 | 40 |
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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