8-(2-chloro-3-pyridinyl)-5-[2-(2-fluoro-6-methoxyphenyl)ethyl]-[1,2,4]triazolo[4,3-a]pyridine;1-[5-[5-[2-(2-fluoro-6-methoxyphenyl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-3-pyridinyl]butan-2-one;(E)-1-[5-[5-[2-(2-fluoro-6-methoxyphenyl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-2-pyridinyl]-N-methoxyethanimine;2-[5-[5-[2-(2-fluoro-6-methoxyphenyl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-3-pyridinyl]propan-2-ol;1-[5-[5-[2-(2-fluoro-6-methoxyphenyl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-2-pyridinyl]pyrrolidin-2-one
C114H106ClF5N22O9 — CID 172950051
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC8-(2-chloro-3-pyridinyl)-5-[2-(2-fluoro-6-methoxyphenyl)ethyl]-[1,2,4]triazolo[4,3-a]pyridine;1-[5-[5-[2-(2-fluoro-6-methoxyphenyl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-3-pyridinyl]butan-2-one;(E)-1-[5-[5-[2-(2-fluoro-6-methoxyphenyl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-2-pyridinyl]-N-methoxyethanimine;2-[5-[5-[2-(2-fluoro-6-methoxyphenyl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-3-pyridinyl]propan-2-ol;1-[5-[5-[2-(2-fluoro-6-methoxyphenyl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-2-pyridinyl]pyrrolidin-2-one
SMILESCCC(=O)Cc1cncc(-c2ccc(CCc3c(F)cccc3OC)n3cnnc23)c1.CO/N=C(\C)c1ccc(-c2ccc(CCc3c(F)cccc3OC)n3cnnc23)cn1.COc1cccc(F)c1CCc1ccc(-c2ccc(N3CCCC3=O)nc2)c2nncn12.COc1cccc(F)c1CCc1ccc(-c2cccnc2Cl)c2nncn12.COc1cccc(F)c1CCc1ccc(-c2cncc(C(C)(C)O)c2)c2nncn12
InChIInChI=1S/C24H22FN5O2.C24H23FN4O2.C23H22FN5O2.C23H23FN4O2.C20H16ClFN4O/c1-32-21-5-2-4-20(25)19(21)11-9-17-8-10-18(24-28-27-15-30(17)24)16-7-12-22(26-14-16)29-13-3-6-23(29)31;1-3-19(30)12-16-11-17(14-26-13-16)20-9-7-18(29-15-27-28-24(20)29)8-10-21-22(25)5-4-6-23(21)31-2;1-15(28-31-3)21-12-7-16(13-25-21)18-10-8-17(29-14-26-27-23(18)29)9-11-19-20(24)5-4-6-22(19)30-2;1-23(2,29)16-11-15(12-25-13-16)18-9-7-17(28-14-26-27-22(18)28)8-10-19-20(24)5-4-6-21(19)30-3;1-27-18-6-2-5-17(22)16(18)10-8-13-7-9-15(20-25-24-12-26(13)20)14-4-3-11-23-19(14)21/h2,4-5,7-8,10,12,14-15H,3,6,9,11,13H2,1H3;4-7,9,11,13-15H,3,8,10,12H2,1-2H3;4-8,10,12-14H,9,11H2,1-3H3;4-7,9,11-14,29H,8,10H2,1-3H3;2-7,9,11-12H,8,10H2,1H3/b;;28-15+;;
InChIKeyRDZYMLUEAOJHHL-PZGJCAJGSA-N
MW2058.69 g/mol
LogP20.52
Rot. Bonds32
About 8-(2-chloro-3-pyridinyl)-5-[2-(2-fluoro-6-methoxyphenyl)ethyl]-[1,2,4]triazolo[4,3-a]pyridine;1-[5-[5-[2-(2-fluoro-6-methoxyphenyl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-3-pyridinyl]butan-2-one;(E)-1-[5-[5-[2-(2-fluoro-6-methoxyphenyl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-2-pyridinyl]-N-methoxyethanimine;2-[5-[5-[2-(2-fluoro-6-methoxyphenyl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-3-pyridinyl]propan-2-ol;1-[5-[5-[2-(2-fluoro-6-methoxyphenyl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-2-pyridinyl]pyrrolidin-2-one
8-(2-chloro-3-pyridinyl)-5-[2-(2-fluoro-6-methoxyphenyl)ethyl]-[1,2,4]triazolo[4,3-a]pyridine;1-[5-[5-[2-(2-fluoro-6-methoxyphenyl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-3-pyridinyl]butan-2-one;(E)-1-[5-[5-[2-(2-fluoro-6-methoxyphenyl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-2-pyridinyl]-N-methoxyethanimine;2-[5-[5-[2-(2-fluoro-6-methoxyphenyl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-3-pyridinyl]propan-2-ol;1-[5-[5-[2-(2-fluoro-6-methoxyphenyl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-2-pyridinyl]pyrrolidin-2-one (PubChem CID 172950051) has the molecular formula C114H106ClF5N22O9 and a molecular weight of 2058.69 g/mol. Its IUPAC name is 8-(2-chloro-3-pyridinyl)-5-[2-(2-fluoro-6-methoxyphenyl)ethyl]-[1,2,4]triazolo[4,3-a]pyridine;1-[5-[5-[2-(2-fluoro-6-methoxyphenyl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-3-pyridinyl]butan-2-one;(E)-1-[5-[5-[2-(2-fluoro-6-methoxyphenyl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-2-pyridinyl]-N-methoxyethanimine;2-[5-[5-[2-(2-fluoro-6-methoxyphenyl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-3-pyridinyl]propan-2-ol;1-[5-[5-[2-(2-fluoro-6-methoxyphenyl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-2-pyridinyl]pyrrolidin-2-one.
Molecular Properties
| Compound Name | 8-(2-chloro-3-pyridinyl)-5-[2-(2-fluoro-6-methoxyphenyl)ethyl]-[1,2,4]triazolo[4,3-a]pyridine;1-[5-[5-[2-(2-fluoro-6-methoxyphenyl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-3-pyridinyl]butan-2-one;(E)-1-[5-[5-[2-(2-fluoro-6-methoxyphenyl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-2-pyridinyl]-N-methoxyethanimine;2-[5-[5-[2-(2-fluoro-6-methoxyphenyl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-3-pyridinyl]propan-2-ol;1-[5-[5-[2-(2-fluoro-6-methoxyphenyl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-2-pyridinyl]pyrrolidin-2-one |
|---|---|
| PubChem CID | 172950051 |
| Molecular Formula | C114H106ClF5N22O9 |
| Molecular Weight | 2058.69 g/mol |
| Exact Mass | 2056.81 |
| IUPAC Name | 8-(2-chloro-3-pyridinyl)-5-[2-(2-fluoro-6-methoxyphenyl)ethyl]-[1,2,4]triazolo[4,3-a]pyridine;1-[5-[5-[2-(2-fluoro-6-methoxyphenyl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-3-pyridinyl]butan-2-one;(E)-1-[5-[5-[2-(2-fluoro-6-methoxyphenyl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-2-pyridinyl]-N-methoxyethanimine;2-[5-[5-[2-(2-fluoro-6-methoxyphenyl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-3-pyridinyl]propan-2-ol;1-[5-[5-[2-(2-fluoro-6-methoxyphenyl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-2-pyridinyl]pyrrolidin-2-one |
| SMILES | CCC(=O)Cc1cncc(-c2ccc(CCc3c(F)cccc3OC)n3cnnc23)c1.CO/N=C(\C)c1ccc(-c2ccc(CCc3c(F)cccc3OC)n3cnnc23)cn1.COc1cccc(F)c1CCc1ccc(-c2ccc(N3CCCC3=O)nc2)c2nncn12.COc1cccc(F)c1CCc1ccc(-c2cccnc2Cl)c2nncn12.COc1cccc(F)c1CCc1ccc(-c2cncc(C(C)(C)O)c2)c2nncn12 |
| InChI | InChI=1S/C24H22FN5O2.C24H23FN4O2.C23H22FN5O2.C23H23FN4O2.C20H16ClFN4O/c1-32-21-5-2-4-20(25)19(21)11-9-17-8-10-18(24-28-27-15-30(17)24)16-7-12-22(26-14-16)29-13-3-6-23(29)31;1-3-19(30)12-16-11-17(14-26-13-16)20-9-7-18(29-15-27-28-24(20)29)8-10-21-22(25)5-4-6-23(21)31-2;1-15(28-31-3)21-12-7-16(13-25-21)18-10-8-17(29-14-26-27-23(18)29)9-11-19-20(24)5-4-6-22(19)30-2;1-23(2,29)16-11-15(12-25-13-16)18-9-7-17(28-14-26-27-22(18)28)8-10-19-20(24)5-4-6-21(19)30-3;1-27-18-6-2-5-17(22)16(18)10-8-13-7-9-15(20-25-24-12-26(13)20)14-4-3-11-23-19(14)21/h2,4-5,7-8,10,12,14-15H,3,6,9,11,13H2,1H3;4-7,9,11,13-15H,3,8,10,12H2,1-2H3;4-8,10,12-14H,9,11H2,1-3H3;4-7,9,11-14,29H,8,10H2,1-3H3;2-7,9,11-12H,8,10H2,1H3/b;;28-15+;; |
| InChIKey | RDZYMLUEAOJHHL-PZGJCAJGSA-N |
| XLogP | 20.52 |
| TPSA | 340.75 Ų |
| H-Bond Donors | 1 |
| H-Bond Acceptors | 30 |
| Rotatable Bonds | 32 |
| Heavy Atoms | 151 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2058.69 |
| LogP ≤ 5 | 20.52 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 30 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of 8-(2-chloro-3-pyridinyl)-5-[2-(2-fluoro-6-methoxyphenyl)ethyl]-[1,2,4]triazolo[4,3-a]pyridine;1-[5-[5-[2-(2-fluoro-6-methoxyphenyl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-3-pyridinyl]butan-2-one;(E)-1-[5-[5-[2-(2-fluoro-6-methoxyphenyl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-2-pyridinyl]-N-methoxyethanimine;2-[5-[5-[2-(2-fluoro-6-methoxyphenyl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-3-pyridinyl]propan-2-ol;1-[5-[5-[2-(2-fluoro-6-methoxyphenyl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-2-pyridinyl]pyrrolidin-2-one?
The IUPAC name of 8-(2-chloro-3-pyridinyl)-5-[2-(2-fluoro-6-methoxyphenyl)ethyl]-[1,2,4]triazolo[4,3-a]pyridine;1-[5-[5-[2-(2-fluoro-6-methoxyphenyl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-3-pyridinyl]butan-2-one;(E)-1-[5-[5-[2-(2-fluoro-6-methoxyphenyl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-2-pyridinyl]-N-methoxyethanimine;2-[5-[5-[2-(2-fluoro-6-methoxyphenyl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-3-pyridinyl]propan-2-ol;1-[5-[5-[2-(2-fluoro-6-methoxyphenyl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-2-pyridinyl]pyrrolidin-2-one (CID 172950051) is 8-(2-chloro-3-pyridinyl)-5-[2-(2-fluoro-6-methoxyphenyl)ethyl]-[1,2,4]triazolo[4,3-a]pyridine;1-[5-[5-[2-(2-fluoro-6-methoxyphenyl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-3-pyridinyl]butan-2-one;(E)-1-[5-[5-[2-(2-fluoro-6-methoxyphenyl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-2-pyridinyl]-N-methoxyethanimine;2-[5-[5-[2-(2-fluoro-6-methoxyphenyl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-3-pyridinyl]propan-2-ol;1-[5-[5-[2-(2-fluoro-6-methoxyphenyl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-2-pyridinyl]pyrrolidin-2-one.
What is the SMILES notation for 8-(2-chloro-3-pyridinyl)-5-[2-(2-fluoro-6-methoxyphenyl)ethyl]-[1,2,4]triazolo[4,3-a]pyridine;1-[5-[5-[2-(2-fluoro-6-methoxyphenyl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-3-pyridinyl]butan-2-one;(E)-1-[5-[5-[2-(2-fluoro-6-methoxyphenyl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-2-pyridinyl]-N-methoxyethanimine;2-[5-[5-[2-(2-fluoro-6-methoxyphenyl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-3-pyridinyl]propan-2-ol;1-[5-[5-[2-(2-fluoro-6-methoxyphenyl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-2-pyridinyl]pyrrolidin-2-one?
The canonical SMILES for 8-(2-chloro-3-pyridinyl)-5-[2-(2-fluoro-6-methoxyphenyl)ethyl]-[1,2,4]triazolo[4,3-a]pyridine;1-[5-[5-[2-(2-fluoro-6-methoxyphenyl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-3-pyridinyl]butan-2-one;(E)-1-[5-[5-[2-(2-fluoro-6-methoxyphenyl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-2-pyridinyl]-N-methoxyethanimine;2-[5-[5-[2-(2-fluoro-6-methoxyphenyl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-3-pyridinyl]propan-2-ol;1-[5-[5-[2-(2-fluoro-6-methoxyphenyl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-2-pyridinyl]pyrrolidin-2-one is CCC(=O)Cc1cncc(-c2ccc(CCc3c(F)cccc3OC)n3cnnc23)c1.CO/N=C(\C)c1ccc(-c2ccc(CCc3c(F)cccc3OC)n3cnnc23)cn1.COc1cccc(F)c1CCc1ccc(-c2ccc(N3CCCC3=O)nc2)c2nncn12.COc1cccc(F)c1CCc1ccc(-c2cccnc2Cl)c2nncn12.COc1cccc(F)c1CCc1ccc(-c2cncc(C(C)(C)O)c2)c2nncn12.
What is the InChIKey of 8-(2-chloro-3-pyridinyl)-5-[2-(2-fluoro-6-methoxyphenyl)ethyl]-[1,2,4]triazolo[4,3-a]pyridine;1-[5-[5-[2-(2-fluoro-6-methoxyphenyl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-3-pyridinyl]butan-2-one;(E)-1-[5-[5-[2-(2-fluoro-6-methoxyphenyl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-2-pyridinyl]-N-methoxyethanimine;2-[5-[5-[2-(2-fluoro-6-methoxyphenyl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-3-pyridinyl]propan-2-ol;1-[5-[5-[2-(2-fluoro-6-methoxyphenyl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-2-pyridinyl]pyrrolidin-2-one?
The InChIKey is RDZYMLUEAOJHHL-PZGJCAJGSA-N. The full InChI is InChI=1S/C24H22FN5O2.C24H23FN4O2.C23H22FN5O2.C23H23FN4O2.C20H16ClFN4O/c1-32-21-5-2-4-20(25)19(21)11-9-17-8-10-18(24-28-27-15-30(17)24)16-7-12-22(26-14-16)29-13-3-6-23(29)31;1-3-19(30)12-16-11-17(14-26-13-16)20-9-7-18(29-15-27-28-24(20)29)8-10-21-22(25)5-4-6-23(21)31-2;1-15(28-31-3)21-12-7-16(13-25-21)18-10-8-17(29-14-26-27-23(18)29)9-11-19-20(24)5-4-6-22(19)30-2;1-23(2,29)16-11-15(12-25-13-16)18-9-7-17(28-14-26-27-22(18)28)8-10-19-20(24)5-4-6-21(19)30-3;1-27-18-6-2-5-17(22)16(18)10-8-13-7-9-15(20-25-24-12-26(13)20)14-4-3-11-23-19(14)21/h2,4-5,7-8,10,12,14-15H,3,6,9,11,13H2,1H3;4-7,9,11,13-15H,3,8,10,12H2,1-2H3;4-8,10,12-14H,9,11H2,1-3H3;4-7,9,11-14,29H,8,10H2,1-3H3;2-7,9,11-12H,8,10H2,1H3/b;;28-15+;;.
What are the key properties of 8-(2-chloro-3-pyridinyl)-5-[2-(2-fluoro-6-methoxyphenyl)ethyl]-[1,2,4]triazolo[4,3-a]pyridine;1-[5-[5-[2-(2-fluoro-6-methoxyphenyl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-3-pyridinyl]butan-2-one;(E)-1-[5-[5-[2-(2-fluoro-6-methoxyphenyl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-2-pyridinyl]-N-methoxyethanimine;2-[5-[5-[2-(2-fluoro-6-methoxyphenyl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-3-pyridinyl]propan-2-ol;1-[5-[5-[2-(2-fluoro-6-methoxyphenyl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-2-pyridinyl]pyrrolidin-2-one?
8-(2-chloro-3-pyridinyl)-5-[2-(2-fluoro-6-methoxyphenyl)ethyl]-[1,2,4]triazolo[4,3-a]pyridine;1-[5-[5-[2-(2-fluoro-6-methoxyphenyl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-3-pyridinyl]butan-2-one;(E)-1-[5-[5-[2-(2-fluoro-6-methoxyphenyl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-2-pyridinyl]-N-methoxyethanimine;2-[5-[5-[2-(2-fluoro-6-methoxyphenyl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-3-pyridinyl]propan-2-ol;1-[5-[5-[2-(2-fluoro-6-methoxyphenyl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-2-pyridinyl]pyrrolidin-2-one has a molecular weight of 2058.69 g/mol, XLogP of 20.52, 32 rotatable bonds, 1 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-chloro-3-pyridinyl)-5-[2-(2-fluoro-6-methoxyphenyl)ethyl]-[1,2,4]triazolo[4,3-a]pyridine;1-[5-[5-[2-(2-fluoro-6-methoxyphenyl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-3-pyridinyl]butan-2-one;(E)-1-[5-[5-[2-(2-fluoro-6-methoxyphenyl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-2-pyridinyl]-N-methoxyethanimine;2-[5-[5-[2-(2-fluoro-6-methoxyphenyl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-3-pyridinyl]propan-2-ol;1-[5-[5-[2-(2-fluoro-6-methoxyphenyl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-2-pyridinyl]pyrrolidin-2-one is sourced from PubChem (CID 172950051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 172950051 — identifiers, structure, computed properties (public domain)
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