C144H185BrCl3F3N36O23 — CID 158460437
7-[(3R)-3-aminopiperidin-1-yl]-1-[(2-isocyanophenyl)methyl]-3H-imidazo[4,5-b]pyridin-2-one;2-(bromomethyl)benzonitrile;tert-butyl N-[(3R)-1-[2-(benzylamino)-3-nitro-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-(2,3-diamino-4-pyridinyl)piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-[1-[(2-isocyanophenyl)methyl]-2-oxo-3H-imidazo[4,5-b]pyridin-7-yl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-(2-oxo-1,3-dihydropyrrolo[2,3-b]pyridin-4-yl)piperidin-3-yl]carbamate;tert-butyl N-[(3R)-piperidin-3-yl]carbamate;2,4-dichloro-3-nitropyridine;phenylmethanamine;2,2,2-trifluoroacetic acid (PubChem CID 158460437) has the molecular formula C144H185BrCl3F3N36O23 and a molecular weight of 3031.55 g/mol. Its IUPAC name is 7-[(3R)-3-aminopiperidin-1-yl]-1-[(2-isocyanophenyl)methyl]-3H-imidazo[4,5-b]pyridin-2-one;2-(bromomethyl)benzonitrile;tert-butyl N-[(3R)-1-[2-(benzylamino)-3-nitro-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-(2,3-diamino-4-pyridinyl)piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-[1-[(2-isocyanophenyl)methyl]-2-oxo-3H-imidazo[4,5-b]pyridin-7-yl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-(2-oxo-1,3-dihydropyrrolo[2,3-b]pyridin-4-yl)piperidin-3-yl]carbamate;tert-butyl N-[(3R)-piperidin-3-yl]carbamate;2,4-dichloro-3-nitropyridine;phenylmethanamine;2,2,2-trifluoroacetic acid.
| Compound Name | 7-[(3R)-3-aminopiperidin-1-yl]-1-[(2-isocyanophenyl)methyl]-3H-imidazo[4,5-b]pyridin-2-one;2-(bromomethyl)benzonitrile;tert-butyl N-[(3R)-1-[2-(benzylamino)-3-nitro-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-(2,3-diamino-4-pyridinyl)piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-[1-[(2-isocyanophenyl)methyl]-2-oxo-3H-imidazo[4,5-b]pyridin-7-yl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-(2-oxo-1,3-dihydropyrrolo[2,3-b]pyridin-4-yl)piperidin-3-yl]carbamate;tert-butyl N-[(3R)-piperidin-3-yl]carbamate;2,4-dichloro-3-nitropyridine;phenylmethanamine;2,2,2-trifluoroacetic acid |
|---|---|
| PubChem CID | 158460437 |
| Molecular Formula | C144H185BrCl3F3N36O23 |
| Molecular Weight | 3031.55 g/mol |
| Exact Mass | 3027.26 |
| IUPAC Name | 7-[(3R)-3-aminopiperidin-1-yl]-1-[(2-isocyanophenyl)methyl]-3H-imidazo[4,5-b]pyridin-2-one;2-(bromomethyl)benzonitrile;tert-butyl N-[(3R)-1-[2-(benzylamino)-3-nitro-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-(2,3-diamino-4-pyridinyl)piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-[1-[(2-isocyanophenyl)methyl]-2-oxo-3H-imidazo[4,5-b]pyridin-7-yl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-(2-oxo-1,3-dihydropyrrolo[2,3-b]pyridin-4-yl)piperidin-3-yl]carbamate;tert-butyl N-[(3R)-piperidin-3-yl]carbamate;2,4-dichloro-3-nitropyridine;phenylmethanamine;2,2,2-trifluoroacetic acid |
| SMILES | CC(C)(C)OC(=O)N[C@@H]1CCCN(c2ccnc(Cl)c2[N+](=O)[O-])C1.CC(C)(C)OC(=O)N[C@@H]1CCCN(c2ccnc(N)c2N)C1.CC(C)(C)OC(=O)N[C@@H]1CCCN(c2ccnc(NCc3ccccc3)c2[N+](=O)[O-])C1.CC(C)(C)OC(=O)N[C@@H]1CCCN(c2ccnc3c2CC(=O)N3)C1.CC(C)(C)OC(=O)N[C@@H]1CCCNC1.N#Cc1ccccc1CBr.NCc1ccccc1.O=C(O)C(F)(F)F.O=[N+]([O-])c1c(Cl)ccnc1Cl.[C-]#[N+]c1ccccc1Cn1c(=O)[nH]c2nccc(N3CCC[C@@H](N)C3)c21.[C-]#[N+]c1ccccc1Cn1c(=O)[nH]c2nccc(N3CCC[C@@H](NC(=O)OC(C)(C)C)C3)c21 |
| InChI | InChI=1S/C24H28N6O3.C22H29N5O4.C19H20N6O.C17H24N4O3.C15H21ClN4O4.C15H25N5O2.C10H20N2O2.C8H6BrN.C7H9N.C5H2Cl2N2O2.C2HF3O2/c1-24(2,3)33-23(32)27-17-9-7-13-29(15-17)19-11-12-26-21-20(19)30(22(31)28-21)14-16-8-5-6-10-18(16)25-4;1-22(2,3)31-21(28)25-17-10-7-13-26(15-17)18-11-12-23-20(19(18)27(29)30)24-14-16-8-5-4-6-9-16;1-21-15-7-3-2-5-13(15)11-25-17-16(24-10-4-6-14(20)12-24)8-9-22-18(17)23-19(25)26;1-17(2,3)24-16(23)19-11-5-4-8-21(10-11)13-6-7-18-15-12(13)9-14(22)20-15;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;1-15(2,3)22-14(21)19-10-5-4-8-20(9-10)11-6-7-18-13(17)12(11)16;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;8-6-7-4-2-1-3-5-7;6-3-1-2-8-5(7)4(3)9(10)11;3-2(4,5)1(6)7/h5-6,8,10-12,17H,7,9,13-15H2,1-3H3,(H,27,32)(H,26,28,31);4-6,8-9,11-12,17H,7,10,13-15H2,1-3H3,(H,23,24)(H,25,28);2-3,5,7-9,14H,4,6,10-12,20H2,(H,22,23,26);6-7,11H,4-5,8-10H2,1-3H3,(H,19,23)(H,18,20,22);6-7,10H,4-5,8-9H2,1-3H3,(H,18,21);6-7,10H,4-5,8-9,16H2,1-3H3,(H2,17,18)(H,19,21);8,11H,4-7H2,1-3H3,(H,12,13);1-4H,5H2;1-5H,6,8H2;1-2H;(H,6,7)/t2*17-;14-;11-;2*10-;8-;;;;/m1111111..../s1 |
| InChIKey | YEHUJWIXMMJUHU-NQWNLQBQSA-N |
| XLogP | 24.90 |
| TPSA | 771.70 Ų |
| H-Bond Donors | 16 |
| H-Bond Acceptors | 44 |
| Rotatable Bonds | 24 |
| Heavy Atoms | 210 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3031.55 |
| LogP ≤ 5 | 24.90 |
| H-Bond Donors ≤ 5 | 16 |
| H-Bond Acceptors ≤ 10 | 44 |
| 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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