C138H193BrCl3F3N36O23 — CID 161183498
7-[(3R)-3-aminopiperidin-1-yl]-1-[(2-isocyanophenyl)methyl]-3-methylimidazo[4,5-b]pyridin-2-one;2-(bromomethyl)benzonitrile;tert-butyl N-[(3R)-1-[3-amino-2-(methylamino)-4-pyridinyl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-(2-chloro-3-nitro-4-pyridinyl)piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-[1-[(2-isocyanophenyl)methyl]-3-methyl-2-oxoimidazo[4,5-b]pyridin-7-yl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-[2-(methylamino)-3-nitro-4-pyridinyl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-(1-methyl-2-oxo-3H-pyrrolo[2,3-b]pyridin-4-yl)piperidin-3-yl]carbamate;tert-butyl N-[(3R)-piperidin-3-yl]carbamate;2,4-dichloro-3-nitropyridine;methanamine;methane;2,2,2-trifluoroacetic acid (PubChem CID 161183498) has the molecular formula C138H193BrCl3F3N36O23 and a molecular weight of 2967.55 g/mol. Its IUPAC name is 7-[(3R)-3-aminopiperidin-1-yl]-1-[(2-isocyanophenyl)methyl]-3-methylimidazo[4,5-b]pyridin-2-one;2-(bromomethyl)benzonitrile;tert-butyl N-[(3R)-1-[3-amino-2-(methylamino)-4-pyridinyl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-(2-chloro-3-nitro-4-pyridinyl)piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-[1-[(2-isocyanophenyl)methyl]-3-methyl-2-oxoimidazo[4,5-b]pyridin-7-yl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-[2-(methylamino)-3-nitro-4-pyridinyl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-(1-methyl-2-oxo-3H-pyrrolo[2,3-b]pyridin-4-yl)piperidin-3-yl]carbamate;tert-butyl N-[(3R)-piperidin-3-yl]carbamate;2,4-dichloro-3-nitropyridine;methanamine;methane;2,2,2-trifluoroacetic acid.
| Compound Name | 7-[(3R)-3-aminopiperidin-1-yl]-1-[(2-isocyanophenyl)methyl]-3-methylimidazo[4,5-b]pyridin-2-one;2-(bromomethyl)benzonitrile;tert-butyl N-[(3R)-1-[3-amino-2-(methylamino)-4-pyridinyl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-(2-chloro-3-nitro-4-pyridinyl)piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-[1-[(2-isocyanophenyl)methyl]-3-methyl-2-oxoimidazo[4,5-b]pyridin-7-yl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-[2-(methylamino)-3-nitro-4-pyridinyl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-(1-methyl-2-oxo-3H-pyrrolo[2,3-b]pyridin-4-yl)piperidin-3-yl]carbamate;tert-butyl N-[(3R)-piperidin-3-yl]carbamate;2,4-dichloro-3-nitropyridine;methanamine;methane;2,2,2-trifluoroacetic acid |
|---|---|
| PubChem CID | 161183498 |
| Molecular Formula | C138H193BrCl3F3N36O23 |
| Molecular Weight | 2967.55 g/mol |
| Exact Mass | 2963.32 |
| IUPAC Name | 7-[(3R)-3-aminopiperidin-1-yl]-1-[(2-isocyanophenyl)methyl]-3-methylimidazo[4,5-b]pyridin-2-one;2-(bromomethyl)benzonitrile;tert-butyl N-[(3R)-1-[3-amino-2-(methylamino)-4-pyridinyl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-(2-chloro-3-nitro-4-pyridinyl)piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-[1-[(2-isocyanophenyl)methyl]-3-methyl-2-oxoimidazo[4,5-b]pyridin-7-yl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-[2-(methylamino)-3-nitro-4-pyridinyl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-(1-methyl-2-oxo-3H-pyrrolo[2,3-b]pyridin-4-yl)piperidin-3-yl]carbamate;tert-butyl N-[(3R)-piperidin-3-yl]carbamate;2,4-dichloro-3-nitropyridine;methanamine;methane;2,2,2-trifluoroacetic acid |
| SMILES | C.C.CC(C)(C)OC(=O)N[C@@H]1CCCN(c2ccnc(Cl)c2[N+](=O)[O-])C1.CC(C)(C)OC(=O)N[C@@H]1CCCNC1.CN.CN1C(=O)Cc2c(N3CCC[C@@H](NC(=O)OC(C)(C)C)C3)ccnc21.CNc1nccc(N2CCC[C@@H](NC(=O)OC(C)(C)C)C2)c1N.CNc1nccc(N2CCC[C@@H](NC(=O)OC(C)(C)C)C2)c1[N+](=O)[O-].N#Cc1ccccc1CBr.O=C(O)C(F)(F)F.O=[N+]([O-])c1c(Cl)ccnc1Cl.[C-]#[N+]c1ccccc1Cn1c(=O)n(C)c2nccc(N3CCC[C@@H](N)C3)c21.[C-]#[N+]c1ccccc1Cn1c(=O)n(C)c2nccc(N3CCC[C@@H](NC(=O)OC(C)(C)C)C3)c21 |
| InChI | InChI=1S/C25H30N6O3.C20H22N6O.C18H26N4O3.C16H25N5O4.C16H27N5O2.C15H21ClN4O4.C10H20N2O2.C8H6BrN.C5H2Cl2N2O2.C2HF3O2.CH5N.2CH4/c1-25(2,3)34-23(32)28-18-10-8-14-30(16-18)20-12-13-27-22-21(20)31(24(33)29(22)5)15-17-9-6-7-11-19(17)26-4;1-22-16-8-4-3-6-14(16)12-26-18-17(25-11-5-7-15(21)13-25)9-10-23-19(18)24(2)20(26)27;1-18(2,3)25-17(24)20-12-6-5-9-22(11-12)14-7-8-19-16-13(14)10-15(23)21(16)4;1-16(2,3)25-15(22)19-11-6-5-9-20(10-11)12-7-8-18-14(17-4)13(12)21(23)24;1-16(2,3)23-15(22)20-11-6-5-9-21(10-11)12-7-8-19-14(18-4)13(12)17;1-15(2,3)24-14(21)18-10-5-4-8-19(9-10)11-6-7-17-13(16)12(11)20(22)23;1-10(2,3)14-9(13)12-8-5-4-6-11-7-8;9-5-7-3-1-2-4-8(7)6-10;6-3-1-2-8-5(7)4(3)9(10)11;3-2(4,5)1(6)7;1-2;;/h6-7,9,11-13,18H,8,10,14-16H2,1-3,5H3,(H,28,32);3-4,6,8-10,15H,5,7,11-13,21H2,2H3;7-8,12H,5-6,9-11H2,1-4H3,(H,20,24);7-8,11H,5-6,9-10H2,1-4H3,(H,17,18)(H,19,22);7-8,11H,5-6,9-10,17H2,1-4H3,(H,18,19)(H,20,22);6-7,10H,4-5,8-9H2,1-3H3,(H,18,21);8,11H,4-7H2,1-3H3,(H,12,13);1-4H,5H2;1-2H;(H,6,7);2H2,1H3;2*1H4/t18-;15-;12-;2*11-;10-;8-;;;;;;/m1111111....../s1 |
| InChIKey | CXMAYINYFGACTE-JMVRSFJCSA-N |
| XLogP | 23.54 |
| TPSA | 727.20 Ų |
| H-Bond Donors | 13 |
| H-Bond Acceptors | 46 |
| Rotatable Bonds | 22 |
| Heavy Atoms | 204 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2967.55 |
| LogP ≤ 5 | 23.54 |
| H-Bond Donors ≤ 5 | 13 |
| H-Bond Acceptors ≤ 10 | 46 |
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'} |
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