2-[5-[[4-chloro-2-(cyclopropylmethoxy)phenyl]methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid;2-[5-[(4-chloro-2-phenylmethoxyphenyl)methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid;2-[5-[(4-chloro-2-propoxyphenyl)methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid;methyl 2-[5-[(3-chloro-4-ethylphenyl)methoxy]pyrazol-1-yl]pyridine-4-carboxylate;methyl 2-[5-[(3,4-dimethylphenyl)methoxy]pyrazol-1-yl]pyridine-4-carboxylate;methyl 2-[5-[(4-ethyl-3-fluorophenyl)methoxy]pyrazol-1-yl]pyridine-4-carboxylate;methyl 2-[5-[(2-fluoro-3,4-dimethylphenyl)methoxy]pyrazol-1-yl]pyridine-4-carboxylate
C138H127Cl4F2N21O24 — CID 157078402
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC2-[5-[[4-chloro-2-(cyclopropylmethoxy)phenyl]methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid;2-[5-[(4-chloro-2-phenylmethoxyphenyl)methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid;2-[5-[(4-chloro-2-propoxyphenyl)methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid;methyl 2-[5-[(3-chloro-4-ethylphenyl)methoxy]pyrazol-1-yl]pyridine-4-carboxylate;methyl 2-[5-[(3,4-dimethylphenyl)methoxy]pyrazol-1-yl]pyridine-4-carboxylate;methyl 2-[5-[(4-ethyl-3-fluorophenyl)methoxy]pyrazol-1-yl]pyridine-4-carboxylate;methyl 2-[5-[(2-fluoro-3,4-dimethylphenyl)methoxy]pyrazol-1-yl]pyridine-4-carboxylate
SMILESCCCOc1cc(Cl)ccc1COc1ccnn1-c1cc(C(=O)O)ccn1.CCc1ccc(COc2ccnn2-c2cc(C(=O)OC)ccn2)cc1Cl.CCc1ccc(COc2ccnn2-c2cc(C(=O)OC)ccn2)cc1F.COC(=O)c1ccnc(-n2nccc2OCc2ccc(C)c(C)c2)c1.COC(=O)c1ccnc(-n2nccc2OCc2ccc(C)c(C)c2F)c1.O=C(O)c1ccnc(-n2nccc2OCc2ccc(Cl)cc2OCC2CC2)c1.O=C(O)c1ccnc(-n2nccc2OCc2ccc(Cl)cc2OCc2ccccc2)c1
InChIInChI=1S/C23H18ClN3O4.C20H18ClN3O4.C19H18ClN3O4.C19H18ClN3O3.2C19H18FN3O3.C19H19N3O3/c24-19-7-6-18(20(13-19)30-14-16-4-2-1-3-5-16)15-31-22-9-11-26-27(22)21-12-17(23(28)29)8-10-25-21;21-16-4-3-15(17(10-16)27-11-13-1-2-13)12-28-19-6-8-23-24(19)18-9-14(20(25)26)5-7-22-18;1-2-9-26-16-11-15(20)4-3-14(16)12-27-18-6-8-22-23(18)17-10-13(19(24)25)5-7-21-17;1-3-14-5-4-13(10-16(14)20)12-26-18-7-9-22-23(18)17-11-15(6-8-21-17)19(24)25-2;1-12-4-5-15(18(20)13(12)2)11-26-17-7-9-22-23(17)16-10-14(6-8-21-16)19(24)25-3;1-3-14-5-4-13(10-16(14)20)12-26-18-7-9-22-23(18)17-11-15(6-8-21-17)19(24)25-2;1-13-4-5-15(10-14(13)2)12-25-18-7-9-21-22(18)17-11-16(6-8-20-17)19(23)24-3/h1-13H,14-15H2,(H,28,29);3-10,13H,1-2,11-12H2,(H,25,26);3-8,10-11H,2,9,12H2,1H3,(H,24,25);4-11H,3,12H2,1-2H3;4-10H,11H2,1-3H3;4-11H,3,12H2,1-2H3;4-11H,12H2,1-3H3
InChIKeyADGAMJYJVPQCTG-UHFFFAOYSA-N
MW2643.46 g/mol
LogP26.57
Rot. Bonds46
About 2-[5-[[4-chloro-2-(cyclopropylmethoxy)phenyl]methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid;2-[5-[(4-chloro-2-phenylmethoxyphenyl)methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid;2-[5-[(4-chloro-2-propoxyphenyl)methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid;methyl 2-[5-[(3-chloro-4-ethylphenyl)methoxy]pyrazol-1-yl]pyridine-4-carboxylate;methyl 2-[5-[(3,4-dimethylphenyl)methoxy]pyrazol-1-yl]pyridine-4-carboxylate;methyl 2-[5-[(4-ethyl-3-fluorophenyl)methoxy]pyrazol-1-yl]pyridine-4-carboxylate;methyl 2-[5-[(2-fluoro-3,4-dimethylphenyl)methoxy]pyrazol-1-yl]pyridine-4-carboxylate
2-[5-[[4-chloro-2-(cyclopropylmethoxy)phenyl]methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid;2-[5-[(4-chloro-2-phenylmethoxyphenyl)methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid;2-[5-[(4-chloro-2-propoxyphenyl)methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid;methyl 2-[5-[(3-chloro-4-ethylphenyl)methoxy]pyrazol-1-yl]pyridine-4-carboxylate;methyl 2-[5-[(3,4-dimethylphenyl)methoxy]pyrazol-1-yl]pyridine-4-carboxylate;methyl 2-[5-[(4-ethyl-3-fluorophenyl)methoxy]pyrazol-1-yl]pyridine-4-carboxylate;methyl 2-[5-[(2-fluoro-3,4-dimethylphenyl)methoxy]pyrazol-1-yl]pyridine-4-carboxylate (PubChem CID 157078402) has the molecular formula C138H127Cl4F2N21O24 and a molecular weight of 2643.46 g/mol. Its IUPAC name is 2-[5-[[4-chloro-2-(cyclopropylmethoxy)phenyl]methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid;2-[5-[(4-chloro-2-phenylmethoxyphenyl)methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid;2-[5-[(4-chloro-2-propoxyphenyl)methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid;methyl 2-[5-[(3-chloro-4-ethylphenyl)methoxy]pyrazol-1-yl]pyridine-4-carboxylate;methyl 2-[5-[(3,4-dimethylphenyl)methoxy]pyrazol-1-yl]pyridine-4-carboxylate;methyl 2-[5-[(4-ethyl-3-fluorophenyl)methoxy]pyrazol-1-yl]pyridine-4-carboxylate;methyl 2-[5-[(2-fluoro-3,4-dimethylphenyl)methoxy]pyrazol-1-yl]pyridine-4-carboxylate.
Molecular Properties
| Compound Name | 2-[5-[[4-chloro-2-(cyclopropylmethoxy)phenyl]methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid;2-[5-[(4-chloro-2-phenylmethoxyphenyl)methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid;2-[5-[(4-chloro-2-propoxyphenyl)methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid;methyl 2-[5-[(3-chloro-4-ethylphenyl)methoxy]pyrazol-1-yl]pyridine-4-carboxylate;methyl 2-[5-[(3,4-dimethylphenyl)methoxy]pyrazol-1-yl]pyridine-4-carboxylate;methyl 2-[5-[(4-ethyl-3-fluorophenyl)methoxy]pyrazol-1-yl]pyridine-4-carboxylate;methyl 2-[5-[(2-fluoro-3,4-dimethylphenyl)methoxy]pyrazol-1-yl]pyridine-4-carboxylate |
|---|---|
| PubChem CID | 157078402 |
| Molecular Formula | C138H127Cl4F2N21O24 |
| Molecular Weight | 2643.46 g/mol |
| Exact Mass | 2639.81 |
| IUPAC Name | 2-[5-[[4-chloro-2-(cyclopropylmethoxy)phenyl]methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid;2-[5-[(4-chloro-2-phenylmethoxyphenyl)methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid;2-[5-[(4-chloro-2-propoxyphenyl)methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid;methyl 2-[5-[(3-chloro-4-ethylphenyl)methoxy]pyrazol-1-yl]pyridine-4-carboxylate;methyl 2-[5-[(3,4-dimethylphenyl)methoxy]pyrazol-1-yl]pyridine-4-carboxylate;methyl 2-[5-[(4-ethyl-3-fluorophenyl)methoxy]pyrazol-1-yl]pyridine-4-carboxylate;methyl 2-[5-[(2-fluoro-3,4-dimethylphenyl)methoxy]pyrazol-1-yl]pyridine-4-carboxylate |
| SMILES | CCCOc1cc(Cl)ccc1COc1ccnn1-c1cc(C(=O)O)ccn1.CCc1ccc(COc2ccnn2-c2cc(C(=O)OC)ccn2)cc1Cl.CCc1ccc(COc2ccnn2-c2cc(C(=O)OC)ccn2)cc1F.COC(=O)c1ccnc(-n2nccc2OCc2ccc(C)c(C)c2)c1.COC(=O)c1ccnc(-n2nccc2OCc2ccc(C)c(C)c2F)c1.O=C(O)c1ccnc(-n2nccc2OCc2ccc(Cl)cc2OCC2CC2)c1.O=C(O)c1ccnc(-n2nccc2OCc2ccc(Cl)cc2OCc2ccccc2)c1 |
| InChI | InChI=1S/C23H18ClN3O4.C20H18ClN3O4.C19H18ClN3O4.C19H18ClN3O3.2C19H18FN3O3.C19H19N3O3/c24-19-7-6-18(20(13-19)30-14-16-4-2-1-3-5-16)15-31-22-9-11-26-27(22)21-12-17(23(28)29)8-10-25-21;21-16-4-3-15(17(10-16)27-11-13-1-2-13)12-28-19-6-8-23-24(19)18-9-14(20(25)26)5-7-22-18;1-2-9-26-16-11-15(20)4-3-14(16)12-27-18-6-8-22-23(18)17-10-13(19(24)25)5-7-21-17;1-3-14-5-4-13(10-16(14)20)12-26-18-7-9-22-23(18)17-11-15(6-8-21-17)19(24)25-2;1-12-4-5-15(18(20)13(12)2)11-26-17-7-9-22-23(17)16-10-14(6-8-21-16)19(24)25-3;1-3-14-5-4-13(10-16(14)20)12-26-18-7-9-22-23(18)17-11-15(6-8-21-17)19(24)25-2;1-13-4-5-15(10-14(13)2)12-25-18-7-9-21-22(18)17-11-16(6-8-20-17)19(23)24-3/h1-13H,14-15H2,(H,28,29);3-10,13H,1-2,11-12H2,(H,25,26);3-8,10-11H,2,9,12H2,1H3,(H,24,25);4-11H,3,12H2,1-2H3;4-10H,11H2,1-3H3;4-11H,3,12H2,1-2H3;4-11H,12H2,1-3H3 |
| InChIKey | ADGAMJYJVPQCTG-UHFFFAOYSA-N |
| XLogP | 26.57 |
| TPSA | 524.37 Ų |
| H-Bond Donors | 3 |
| H-Bond Acceptors | 42 |
| Rotatable Bonds | 46 |
| Heavy Atoms | 189 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2643.46 |
| LogP ≤ 5 | 26.57 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 42 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of 2-[5-[[4-chloro-2-(cyclopropylmethoxy)phenyl]methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid;2-[5-[(4-chloro-2-phenylmethoxyphenyl)methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid;2-[5-[(4-chloro-2-propoxyphenyl)methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid;methyl 2-[5-[(3-chloro-4-ethylphenyl)methoxy]pyrazol-1-yl]pyridine-4-carboxylate;methyl 2-[5-[(3,4-dimethylphenyl)methoxy]pyrazol-1-yl]pyridine-4-carboxylate;methyl 2-[5-[(4-ethyl-3-fluorophenyl)methoxy]pyrazol-1-yl]pyridine-4-carboxylate;methyl 2-[5-[(2-fluoro-3,4-dimethylphenyl)methoxy]pyrazol-1-yl]pyridine-4-carboxylate?
The IUPAC name of 2-[5-[[4-chloro-2-(cyclopropylmethoxy)phenyl]methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid;2-[5-[(4-chloro-2-phenylmethoxyphenyl)methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid;2-[5-[(4-chloro-2-propoxyphenyl)methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid;methyl 2-[5-[(3-chloro-4-ethylphenyl)methoxy]pyrazol-1-yl]pyridine-4-carboxylate;methyl 2-[5-[(3,4-dimethylphenyl)methoxy]pyrazol-1-yl]pyridine-4-carboxylate;methyl 2-[5-[(4-ethyl-3-fluorophenyl)methoxy]pyrazol-1-yl]pyridine-4-carboxylate;methyl 2-[5-[(2-fluoro-3,4-dimethylphenyl)methoxy]pyrazol-1-yl]pyridine-4-carboxylate (CID 157078402) is 2-[5-[[4-chloro-2-(cyclopropylmethoxy)phenyl]methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid;2-[5-[(4-chloro-2-phenylmethoxyphenyl)methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid;2-[5-[(4-chloro-2-propoxyphenyl)methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid;methyl 2-[5-[(3-chloro-4-ethylphenyl)methoxy]pyrazol-1-yl]pyridine-4-carboxylate;methyl 2-[5-[(3,4-dimethylphenyl)methoxy]pyrazol-1-yl]pyridine-4-carboxylate;methyl 2-[5-[(4-ethyl-3-fluorophenyl)methoxy]pyrazol-1-yl]pyridine-4-carboxylate;methyl 2-[5-[(2-fluoro-3,4-dimethylphenyl)methoxy]pyrazol-1-yl]pyridine-4-carboxylate.
What is the SMILES notation for 2-[5-[[4-chloro-2-(cyclopropylmethoxy)phenyl]methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid;2-[5-[(4-chloro-2-phenylmethoxyphenyl)methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid;2-[5-[(4-chloro-2-propoxyphenyl)methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid;methyl 2-[5-[(3-chloro-4-ethylphenyl)methoxy]pyrazol-1-yl]pyridine-4-carboxylate;methyl 2-[5-[(3,4-dimethylphenyl)methoxy]pyrazol-1-yl]pyridine-4-carboxylate;methyl 2-[5-[(4-ethyl-3-fluorophenyl)methoxy]pyrazol-1-yl]pyridine-4-carboxylate;methyl 2-[5-[(2-fluoro-3,4-dimethylphenyl)methoxy]pyrazol-1-yl]pyridine-4-carboxylate?
The canonical SMILES for 2-[5-[[4-chloro-2-(cyclopropylmethoxy)phenyl]methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid;2-[5-[(4-chloro-2-phenylmethoxyphenyl)methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid;2-[5-[(4-chloro-2-propoxyphenyl)methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid;methyl 2-[5-[(3-chloro-4-ethylphenyl)methoxy]pyrazol-1-yl]pyridine-4-carboxylate;methyl 2-[5-[(3,4-dimethylphenyl)methoxy]pyrazol-1-yl]pyridine-4-carboxylate;methyl 2-[5-[(4-ethyl-3-fluorophenyl)methoxy]pyrazol-1-yl]pyridine-4-carboxylate;methyl 2-[5-[(2-fluoro-3,4-dimethylphenyl)methoxy]pyrazol-1-yl]pyridine-4-carboxylate is CCCOc1cc(Cl)ccc1COc1ccnn1-c1cc(C(=O)O)ccn1.CCc1ccc(COc2ccnn2-c2cc(C(=O)OC)ccn2)cc1Cl.CCc1ccc(COc2ccnn2-c2cc(C(=O)OC)ccn2)cc1F.COC(=O)c1ccnc(-n2nccc2OCc2ccc(C)c(C)c2)c1.COC(=O)c1ccnc(-n2nccc2OCc2ccc(C)c(C)c2F)c1.O=C(O)c1ccnc(-n2nccc2OCc2ccc(Cl)cc2OCC2CC2)c1.O=C(O)c1ccnc(-n2nccc2OCc2ccc(Cl)cc2OCc2ccccc2)c1.
What is the InChIKey of 2-[5-[[4-chloro-2-(cyclopropylmethoxy)phenyl]methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid;2-[5-[(4-chloro-2-phenylmethoxyphenyl)methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid;2-[5-[(4-chloro-2-propoxyphenyl)methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid;methyl 2-[5-[(3-chloro-4-ethylphenyl)methoxy]pyrazol-1-yl]pyridine-4-carboxylate;methyl 2-[5-[(3,4-dimethylphenyl)methoxy]pyrazol-1-yl]pyridine-4-carboxylate;methyl 2-[5-[(4-ethyl-3-fluorophenyl)methoxy]pyrazol-1-yl]pyridine-4-carboxylate;methyl 2-[5-[(2-fluoro-3,4-dimethylphenyl)methoxy]pyrazol-1-yl]pyridine-4-carboxylate?
The InChIKey is ADGAMJYJVPQCTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClN3O4.C20H18ClN3O4.C19H18ClN3O4.C19H18ClN3O3.2C19H18FN3O3.C19H19N3O3/c24-19-7-6-18(20(13-19)30-14-16-4-2-1-3-5-16)15-31-22-9-11-26-27(22)21-12-17(23(28)29)8-10-25-21;21-16-4-3-15(17(10-16)27-11-13-1-2-13)12-28-19-6-8-23-24(19)18-9-14(20(25)26)5-7-22-18;1-2-9-26-16-11-15(20)4-3-14(16)12-27-18-6-8-22-23(18)17-10-13(19(24)25)5-7-21-17;1-3-14-5-4-13(10-16(14)20)12-26-18-7-9-22-23(18)17-11-15(6-8-21-17)19(24)25-2;1-12-4-5-15(18(20)13(12)2)11-26-17-7-9-22-23(17)16-10-14(6-8-21-16)19(24)25-3;1-3-14-5-4-13(10-16(14)20)12-26-18-7-9-22-23(18)17-11-15(6-8-21-17)19(24)25-2;1-13-4-5-15(10-14(13)2)12-25-18-7-9-21-22(18)17-11-16(6-8-20-17)19(23)24-3/h1-13H,14-15H2,(H,28,29);3-10,13H,1-2,11-12H2,(H,25,26);3-8,10-11H,2,9,12H2,1H3,(H,24,25);4-11H,3,12H2,1-2H3;4-10H,11H2,1-3H3;4-11H,3,12H2,1-2H3;4-11H,12H2,1-3H3.
What are the key properties of 2-[5-[[4-chloro-2-(cyclopropylmethoxy)phenyl]methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid;2-[5-[(4-chloro-2-phenylmethoxyphenyl)methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid;2-[5-[(4-chloro-2-propoxyphenyl)methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid;methyl 2-[5-[(3-chloro-4-ethylphenyl)methoxy]pyrazol-1-yl]pyridine-4-carboxylate;methyl 2-[5-[(3,4-dimethylphenyl)methoxy]pyrazol-1-yl]pyridine-4-carboxylate;methyl 2-[5-[(4-ethyl-3-fluorophenyl)methoxy]pyrazol-1-yl]pyridine-4-carboxylate;methyl 2-[5-[(2-fluoro-3,4-dimethylphenyl)methoxy]pyrazol-1-yl]pyridine-4-carboxylate?
2-[5-[[4-chloro-2-(cyclopropylmethoxy)phenyl]methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid;2-[5-[(4-chloro-2-phenylmethoxyphenyl)methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid;2-[5-[(4-chloro-2-propoxyphenyl)methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid;methyl 2-[5-[(3-chloro-4-ethylphenyl)methoxy]pyrazol-1-yl]pyridine-4-carboxylate;methyl 2-[5-[(3,4-dimethylphenyl)methoxy]pyrazol-1-yl]pyridine-4-carboxylate;methyl 2-[5-[(4-ethyl-3-fluorophenyl)methoxy]pyrazol-1-yl]pyridine-4-carboxylate;methyl 2-[5-[(2-fluoro-3,4-dimethylphenyl)methoxy]pyrazol-1-yl]pyridine-4-carboxylate has a molecular weight of 2643.46 g/mol, XLogP of 26.57, 46 rotatable bonds, 3 hydrogen bond donors, and 42 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[4-chloro-2-(cyclopropylmethoxy)phenyl]methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid;2-[5-[(4-chloro-2-phenylmethoxyphenyl)methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid;2-[5-[(4-chloro-2-propoxyphenyl)methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid;methyl 2-[5-[(3-chloro-4-ethylphenyl)methoxy]pyrazol-1-yl]pyridine-4-carboxylate;methyl 2-[5-[(3,4-dimethylphenyl)methoxy]pyrazol-1-yl]pyridine-4-carboxylate;methyl 2-[5-[(4-ethyl-3-fluorophenyl)methoxy]pyrazol-1-yl]pyridine-4-carboxylate;methyl 2-[5-[(2-fluoro-3,4-dimethylphenyl)methoxy]pyrazol-1-yl]pyridine-4-carboxylate is sourced from PubChem (CID 157078402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 157078402 — identifiers, structure, computed properties (public domain)
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