C151H181Cl6F9N20O23 — CID 158838089
4-amino-4-[4-(2-aminopropan-2-yl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-1-(4-cyclopropyloxy-3-methoxyphenyl)pentan-1-one;tert-butyl N-[2-[2-[2-amino-5-(4-cyclopropyloxy-3-methoxyphenyl)-5-oxopentan-2-yl]-6-(3-chloro-4-fluorophenyl)-4-pyridinyl]propan-2-yl]carbamate;tert-butyl N-[2-[2-(2-amino-1-nitropropan-2-yl)-6-(3-chloro-4-fluorophenyl)-4-pyridinyl]propan-2-yl]carbamate;tert-butyl N-[2-[2-(3-chloro-4-fluorophenyl)-6-(1,2-diaminopropan-2-yl)-4-pyridinyl]propan-2-yl]carbamate;tert-butyl N-[2-[2-(3-chloro-4-fluorophenyl)-6-(2-hydroxy-1-nitropropan-2-yl)-4-pyridinyl]propan-2-yl]carbamate;tert-butyl N-[2-[2-(3-chloro-4-fluorophenyl)-6-[(Z)-3,3,3-trifluoro-1-nitroprop-1-en-2-yl]-4-pyridinyl]propan-2-yl]carbamate (PubChem CID 158838089) has the molecular formula C151H181Cl6F9N20O23 and a molecular weight of 3027.93 g/mol. Its IUPAC name is 4-amino-4-[4-(2-aminopropan-2-yl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-1-(4-cyclopropyloxy-3-methoxyphenyl)pentan-1-one;tert-butyl N-[2-[2-[2-amino-5-(4-cyclopropyloxy-3-methoxyphenyl)-5-oxopentan-2-yl]-6-(3-chloro-4-fluorophenyl)-4-pyridinyl]propan-2-yl]carbamate;tert-butyl N-[2-[2-(2-amino-1-nitropropan-2-yl)-6-(3-chloro-4-fluorophenyl)-4-pyridinyl]propan-2-yl]carbamate;tert-butyl N-[2-[2-(3-chloro-4-fluorophenyl)-6-(1,2-diaminopropan-2-yl)-4-pyridinyl]propan-2-yl]carbamate;tert-butyl N-[2-[2-(3-chloro-4-fluorophenyl)-6-(2-hydroxy-1-nitropropan-2-yl)-4-pyridinyl]propan-2-yl]carbamate;tert-butyl N-[2-[2-(3-chloro-4-fluorophenyl)-6-[(Z)-3,3,3-trifluoro-1-nitroprop-1-en-2-yl]-4-pyridinyl]propan-2-yl]carbamate.
| Compound Name | 4-amino-4-[4-(2-aminopropan-2-yl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-1-(4-cyclopropyloxy-3-methoxyphenyl)pentan-1-one;tert-butyl N-[2-[2-[2-amino-5-(4-cyclopropyloxy-3-methoxyphenyl)-5-oxopentan-2-yl]-6-(3-chloro-4-fluorophenyl)-4-pyridinyl]propan-2-yl]carbamate;tert-butyl N-[2-[2-(2-amino-1-nitropropan-2-yl)-6-(3-chloro-4-fluorophenyl)-4-pyridinyl]propan-2-yl]carbamate;tert-butyl N-[2-[2-(3-chloro-4-fluorophenyl)-6-(1,2-diaminopropan-2-yl)-4-pyridinyl]propan-2-yl]carbamate;tert-butyl N-[2-[2-(3-chloro-4-fluorophenyl)-6-(2-hydroxy-1-nitropropan-2-yl)-4-pyridinyl]propan-2-yl]carbamate;tert-butyl N-[2-[2-(3-chloro-4-fluorophenyl)-6-[(Z)-3,3,3-trifluoro-1-nitroprop-1-en-2-yl]-4-pyridinyl]propan-2-yl]carbamate |
|---|---|
| PubChem CID | 158838089 |
| Molecular Formula | C151H181Cl6F9N20O23 |
| Molecular Weight | 3027.93 g/mol |
| Exact Mass | 3023.16 |
| IUPAC Name | 4-amino-4-[4-(2-aminopropan-2-yl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-1-(4-cyclopropyloxy-3-methoxyphenyl)pentan-1-one;tert-butyl N-[2-[2-[2-amino-5-(4-cyclopropyloxy-3-methoxyphenyl)-5-oxopentan-2-yl]-6-(3-chloro-4-fluorophenyl)-4-pyridinyl]propan-2-yl]carbamate;tert-butyl N-[2-[2-(2-amino-1-nitropropan-2-yl)-6-(3-chloro-4-fluorophenyl)-4-pyridinyl]propan-2-yl]carbamate;tert-butyl N-[2-[2-(3-chloro-4-fluorophenyl)-6-(1,2-diaminopropan-2-yl)-4-pyridinyl]propan-2-yl]carbamate;tert-butyl N-[2-[2-(3-chloro-4-fluorophenyl)-6-(2-hydroxy-1-nitropropan-2-yl)-4-pyridinyl]propan-2-yl]carbamate;tert-butyl N-[2-[2-(3-chloro-4-fluorophenyl)-6-[(Z)-3,3,3-trifluoro-1-nitroprop-1-en-2-yl]-4-pyridinyl]propan-2-yl]carbamate |
| SMILES | CC(C)(C)OC(=O)NC(C)(C)c1cc(-c2ccc(F)c(Cl)c2)nc(C(C)(N)CN)c1.CC(C)(C)OC(=O)NC(C)(C)c1cc(-c2ccc(F)c(Cl)c2)nc(C(C)(N)C[N+](=O)[O-])c1.CC(C)(C)OC(=O)NC(C)(C)c1cc(-c2ccc(F)c(Cl)c2)nc(C(C)(O)C[N+](=O)[O-])c1.CC(C)(C)OC(=O)NC(C)(C)c1cc(/C(=C/[N+](=O)[O-])C(F)(F)F)nc(-c2ccc(F)c(Cl)c2)c1.COc1cc(C(=O)CCC(C)(N)c2cc(C(C)(C)N)cc(-c3ccc(F)c(Cl)c3)n2)ccc1OC1CC1.COc1cc(C(=O)CCC(C)(N)c2cc(C(C)(C)NC(=O)OC(C)(C)C)cc(-c3ccc(F)c(Cl)c3)n2)ccc1OC1CC1 |
| InChI | InChI=1S/C34H41ClFN3O5.C29H33ClFN3O3.C22H22ClF4N3O4.C22H28ClFN4O4.C22H30ClFN4O2.C22H27ClFN3O5/c1-32(2,3)44-31(41)39-33(4,5)22-18-26(20-8-12-25(36)24(35)16-20)38-30(19-22)34(6,37)15-14-27(40)21-9-13-28(29(17-21)42-7)43-23-10-11-23;1-28(2,32)19-15-23(17-5-9-22(31)21(30)13-17)34-27(16-19)29(3,33)12-11-24(35)18-6-10-25(26(14-18)36-4)37-20-7-8-20;1-20(2,3)34-19(31)29-21(4,5)13-9-17(12-6-7-16(24)15(23)8-12)28-18(10-13)14(11-30(32)33)22(25,26)27;1-20(2,3)32-19(29)27-21(4,5)14-10-17(13-7-8-16(24)15(23)9-13)26-18(11-14)22(6,25)12-28(30)31;1-20(2,3)30-19(29)28-21(4,5)14-10-17(13-7-8-16(24)15(23)9-13)27-18(11-14)22(6,26)12-25;1-20(2,3)32-19(28)26-21(4,5)14-10-17(13-7-8-16(24)15(23)9-13)25-18(11-14)22(6,29)12-27(30)31/h8-9,12-13,16-19,23H,10-11,14-15,37H2,1-7H3,(H,39,41);5-6,9-10,13-16,20H,7-8,11-12,32-33H2,1-4H3;6-11H,1-5H3,(H,29,31);7-11H,12,25H2,1-6H3,(H,27,29);7-11H,12,25-26H2,1-6H3,(H,28,29);7-11,29H,12H2,1-6H3,(H,26,28)/b;;14-11-;;; |
| InChIKey | IXWSFJHPYJHWRT-FYHQWNJASA-N |
| XLogP | 34.26 |
| TPSA | 645.82 Ų |
| H-Bond Donors | 12 |
| H-Bond Acceptors | 35 |
| Rotatable Bonds | 43 |
| Heavy Atoms | 209 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3027.93 |
| LogP ≤ 5 | 34.26 |
| H-Bond Donors ≤ 5 | 12 |
| H-Bond Acceptors ≤ 10 | 35 |
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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