8-[5-chloro-6-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]-5-[2-(2-methoxy-4-methylphenyl)ethyl]-[1,2,4]triazolo[4,3-a]pyridine;1-[4-[5-[2-(2-fluoro-5-methoxy-4-methylphenyl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]phenyl]-N,N-dimethylmethanamine;5-[2-(2-fluoro-5-methoxyphenyl)ethyl]-8-pyridin-4-yl-[1,2,4]triazolo[4,3-a]pyridine;4-[5-[2-(2-fluoro-6-methoxyphenyl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]benzenesulfonamide;N-(2-hydroxyethyl)-4-[5-[2-(2-methoxyphenyl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]benzenesulfonamide
C117H120ClF3N22O10S2 — CID 158885112
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC8-[5-chloro-6-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]-5-[2-(2-methoxy-4-methylphenyl)ethyl]-[1,2,4]triazolo[4,3-a]pyridine;1-[4-[5-[2-(2-fluoro-5-methoxy-4-methylphenyl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]phenyl]-N,N-dimethylmethanamine;5-[2-(2-fluoro-5-methoxyphenyl)ethyl]-8-pyridin-4-yl-[1,2,4]triazolo[4,3-a]pyridine;4-[5-[2-(2-fluoro-6-methoxyphenyl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]benzenesulfonamide;N-(2-hydroxyethyl)-4-[5-[2-(2-methoxyphenyl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]benzenesulfonamide
SMILESCOc1cc(C)ccc1CCc1ccc(-c2cnc(N3CCN(C(C)C)CC3)c(Cl)c2)c2nncn12.COc1cc(CCc2ccc(-c3ccc(CN(C)C)cc3)c3nncn23)c(F)cc1C.COc1ccc(F)c(CCc2ccc(-c3ccncc3)c3nncn23)c1.COc1cccc(F)c1CCc1ccc(-c2ccc(S(N)(=O)=O)cc2)c2nncn12.COc1ccccc1CCc1ccc(-c2ccc(S(=O)(=O)NCCO)cc2)c2nncn12
InChIInChI=1S/C28H33ClN6O.C25H27FN4O.C23H24N4O4S.C21H19FN4O3S.C20H17FN4O/c1-19(2)33-11-13-34(14-12-33)28-25(29)16-22(17-30-28)24-10-9-23(35-18-31-32-27(24)35)8-7-21-6-5-20(3)15-26(21)36-4;1-17-13-23(26)20(14-24(17)31-4)9-10-21-11-12-22(25-28-27-16-30(21)25)19-7-5-18(6-8-19)15-29(2)3;1-31-22-5-3-2-4-18(22)6-9-19-10-13-21(23-26-24-16-27(19)23)17-7-11-20(12-8-17)32(29,30)25-14-15-28;1-29-20-4-2-3-19(22)18(20)12-8-15-7-11-17(21-25-24-13-26(15)21)14-5-9-16(10-6-14)30(23,27)28;1-26-17-5-7-19(21)15(12-17)2-3-16-4-6-18(14-8-10-22-11-9-14)20-24-23-13-25(16)20/h5-6,9-10,15-19H,7-8,11-14H2,1-4H3;5-8,11-14,16H,9-10,15H2,1-4H3;2-5,7-8,10-13,16,25,28H,6,9,14-15H2,1H3;2-7,9-11,13H,8,12H2,1H3,(H2,23,27,28);4-13H,2-3H2,1H3
InChIKeyJDNLRNVNZNFDHR-UHFFFAOYSA-N
MW2150.97 g/mol
LogP18.94
Rot. Bonds34
About 8-[5-chloro-6-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]-5-[2-(2-methoxy-4-methylphenyl)ethyl]-[1,2,4]triazolo[4,3-a]pyridine;1-[4-[5-[2-(2-fluoro-5-methoxy-4-methylphenyl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]phenyl]-N,N-dimethylmethanamine;5-[2-(2-fluoro-5-methoxyphenyl)ethyl]-8-pyridin-4-yl-[1,2,4]triazolo[4,3-a]pyridine;4-[5-[2-(2-fluoro-6-methoxyphenyl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]benzenesulfonamide;N-(2-hydroxyethyl)-4-[5-[2-(2-methoxyphenyl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]benzenesulfonamide
8-[5-chloro-6-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]-5-[2-(2-methoxy-4-methylphenyl)ethyl]-[1,2,4]triazolo[4,3-a]pyridine;1-[4-[5-[2-(2-fluoro-5-methoxy-4-methylphenyl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]phenyl]-N,N-dimethylmethanamine;5-[2-(2-fluoro-5-methoxyphenyl)ethyl]-8-pyridin-4-yl-[1,2,4]triazolo[4,3-a]pyridine;4-[5-[2-(2-fluoro-6-methoxyphenyl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]benzenesulfonamide;N-(2-hydroxyethyl)-4-[5-[2-(2-methoxyphenyl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]benzenesulfonamide (PubChem CID 158885112) has the molecular formula C117H120ClF3N22O10S2 and a molecular weight of 2150.97 g/mol. Its IUPAC name is 8-[5-chloro-6-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]-5-[2-(2-methoxy-4-methylphenyl)ethyl]-[1,2,4]triazolo[4,3-a]pyridine;1-[4-[5-[2-(2-fluoro-5-methoxy-4-methylphenyl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]phenyl]-N,N-dimethylmethanamine;5-[2-(2-fluoro-5-methoxyphenyl)ethyl]-8-pyridin-4-yl-[1,2,4]triazolo[4,3-a]pyridine;4-[5-[2-(2-fluoro-6-methoxyphenyl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]benzenesulfonamide;N-(2-hydroxyethyl)-4-[5-[2-(2-methoxyphenyl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]benzenesulfonamide.
Molecular Properties
| Compound Name | 8-[5-chloro-6-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]-5-[2-(2-methoxy-4-methylphenyl)ethyl]-[1,2,4]triazolo[4,3-a]pyridine;1-[4-[5-[2-(2-fluoro-5-methoxy-4-methylphenyl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]phenyl]-N,N-dimethylmethanamine;5-[2-(2-fluoro-5-methoxyphenyl)ethyl]-8-pyridin-4-yl-[1,2,4]triazolo[4,3-a]pyridine;4-[5-[2-(2-fluoro-6-methoxyphenyl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]benzenesulfonamide;N-(2-hydroxyethyl)-4-[5-[2-(2-methoxyphenyl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]benzenesulfonamide |
|---|---|
| PubChem CID | 158885112 |
| Molecular Formula | C117H120ClF3N22O10S2 |
| Molecular Weight | 2150.97 g/mol |
| Exact Mass | 2148.86 |
| IUPAC Name | 8-[5-chloro-6-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]-5-[2-(2-methoxy-4-methylphenyl)ethyl]-[1,2,4]triazolo[4,3-a]pyridine;1-[4-[5-[2-(2-fluoro-5-methoxy-4-methylphenyl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]phenyl]-N,N-dimethylmethanamine;5-[2-(2-fluoro-5-methoxyphenyl)ethyl]-8-pyridin-4-yl-[1,2,4]triazolo[4,3-a]pyridine;4-[5-[2-(2-fluoro-6-methoxyphenyl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]benzenesulfonamide;N-(2-hydroxyethyl)-4-[5-[2-(2-methoxyphenyl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]benzenesulfonamide |
| SMILES | COc1cc(C)ccc1CCc1ccc(-c2cnc(N3CCN(C(C)C)CC3)c(Cl)c2)c2nncn12.COc1cc(CCc2ccc(-c3ccc(CN(C)C)cc3)c3nncn23)c(F)cc1C.COc1ccc(F)c(CCc2ccc(-c3ccncc3)c3nncn23)c1.COc1cccc(F)c1CCc1ccc(-c2ccc(S(N)(=O)=O)cc2)c2nncn12.COc1ccccc1CCc1ccc(-c2ccc(S(=O)(=O)NCCO)cc2)c2nncn12 |
| InChI | InChI=1S/C28H33ClN6O.C25H27FN4O.C23H24N4O4S.C21H19FN4O3S.C20H17FN4O/c1-19(2)33-11-13-34(14-12-33)28-25(29)16-22(17-30-28)24-10-9-23(35-18-31-32-27(24)35)8-7-21-6-5-20(3)15-26(21)36-4;1-17-13-23(26)20(14-24(17)31-4)9-10-21-11-12-22(25-28-27-16-30(21)25)19-7-5-18(6-8-19)15-29(2)3;1-31-22-5-3-2-4-18(22)6-9-19-10-13-21(23-26-24-16-27(19)23)17-7-11-20(12-8-17)32(29,30)25-14-15-28;1-29-20-4-2-3-19(22)18(20)12-8-15-7-11-17(21-25-24-13-26(15)21)14-5-9-16(10-6-14)30(23,27)28;1-26-17-5-7-19(21)15(12-17)2-3-16-4-6-18(14-8-10-22-11-9-14)20-24-23-13-25(16)20/h5-6,9-10,15-19H,7-8,11-14H2,1-4H3;5-8,11-14,16H,9-10,15H2,1-4H3;2-5,7-8,10-13,16,25,28H,6,9,14-15H2,1H3;2-7,9-11,13H,8,12H2,1H3,(H2,23,27,28);4-13H,2-3H2,1H3 |
| InChIKey | JDNLRNVNZNFDHR-UHFFFAOYSA-N |
| XLogP | 18.94 |
| TPSA | 359.16 Ų |
| H-Bond Donors | 3 |
| H-Bond Acceptors | 30 |
| Rotatable Bonds | 34 |
| Heavy Atoms | 155 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2150.97 |
| LogP ≤ 5 | 18.94 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 30 |
Frequently Asked Questions
What is the IUPAC name of 8-[5-chloro-6-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]-5-[2-(2-methoxy-4-methylphenyl)ethyl]-[1,2,4]triazolo[4,3-a]pyridine;1-[4-[5-[2-(2-fluoro-5-methoxy-4-methylphenyl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]phenyl]-N,N-dimethylmethanamine;5-[2-(2-fluoro-5-methoxyphenyl)ethyl]-8-pyridin-4-yl-[1,2,4]triazolo[4,3-a]pyridine;4-[5-[2-(2-fluoro-6-methoxyphenyl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]benzenesulfonamide;N-(2-hydroxyethyl)-4-[5-[2-(2-methoxyphenyl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]benzenesulfonamide?
The IUPAC name of 8-[5-chloro-6-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]-5-[2-(2-methoxy-4-methylphenyl)ethyl]-[1,2,4]triazolo[4,3-a]pyridine;1-[4-[5-[2-(2-fluoro-5-methoxy-4-methylphenyl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]phenyl]-N,N-dimethylmethanamine;5-[2-(2-fluoro-5-methoxyphenyl)ethyl]-8-pyridin-4-yl-[1,2,4]triazolo[4,3-a]pyridine;4-[5-[2-(2-fluoro-6-methoxyphenyl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]benzenesulfonamide;N-(2-hydroxyethyl)-4-[5-[2-(2-methoxyphenyl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]benzenesulfonamide (CID 158885112) is 8-[5-chloro-6-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]-5-[2-(2-methoxy-4-methylphenyl)ethyl]-[1,2,4]triazolo[4,3-a]pyridine;1-[4-[5-[2-(2-fluoro-5-methoxy-4-methylphenyl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]phenyl]-N,N-dimethylmethanamine;5-[2-(2-fluoro-5-methoxyphenyl)ethyl]-8-pyridin-4-yl-[1,2,4]triazolo[4,3-a]pyridine;4-[5-[2-(2-fluoro-6-methoxyphenyl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]benzenesulfonamide;N-(2-hydroxyethyl)-4-[5-[2-(2-methoxyphenyl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]benzenesulfonamide.
What is the SMILES notation for 8-[5-chloro-6-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]-5-[2-(2-methoxy-4-methylphenyl)ethyl]-[1,2,4]triazolo[4,3-a]pyridine;1-[4-[5-[2-(2-fluoro-5-methoxy-4-methylphenyl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]phenyl]-N,N-dimethylmethanamine;5-[2-(2-fluoro-5-methoxyphenyl)ethyl]-8-pyridin-4-yl-[1,2,4]triazolo[4,3-a]pyridine;4-[5-[2-(2-fluoro-6-methoxyphenyl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]benzenesulfonamide;N-(2-hydroxyethyl)-4-[5-[2-(2-methoxyphenyl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]benzenesulfonamide?
The canonical SMILES for 8-[5-chloro-6-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]-5-[2-(2-methoxy-4-methylphenyl)ethyl]-[1,2,4]triazolo[4,3-a]pyridine;1-[4-[5-[2-(2-fluoro-5-methoxy-4-methylphenyl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]phenyl]-N,N-dimethylmethanamine;5-[2-(2-fluoro-5-methoxyphenyl)ethyl]-8-pyridin-4-yl-[1,2,4]triazolo[4,3-a]pyridine;4-[5-[2-(2-fluoro-6-methoxyphenyl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]benzenesulfonamide;N-(2-hydroxyethyl)-4-[5-[2-(2-methoxyphenyl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]benzenesulfonamide is COc1cc(C)ccc1CCc1ccc(-c2cnc(N3CCN(C(C)C)CC3)c(Cl)c2)c2nncn12.COc1cc(CCc2ccc(-c3ccc(CN(C)C)cc3)c3nncn23)c(F)cc1C.COc1ccc(F)c(CCc2ccc(-c3ccncc3)c3nncn23)c1.COc1cccc(F)c1CCc1ccc(-c2ccc(S(N)(=O)=O)cc2)c2nncn12.COc1ccccc1CCc1ccc(-c2ccc(S(=O)(=O)NCCO)cc2)c2nncn12.
What is the InChIKey of 8-[5-chloro-6-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]-5-[2-(2-methoxy-4-methylphenyl)ethyl]-[1,2,4]triazolo[4,3-a]pyridine;1-[4-[5-[2-(2-fluoro-5-methoxy-4-methylphenyl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]phenyl]-N,N-dimethylmethanamine;5-[2-(2-fluoro-5-methoxyphenyl)ethyl]-8-pyridin-4-yl-[1,2,4]triazolo[4,3-a]pyridine;4-[5-[2-(2-fluoro-6-methoxyphenyl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]benzenesulfonamide;N-(2-hydroxyethyl)-4-[5-[2-(2-methoxyphenyl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]benzenesulfonamide?
The InChIKey is JDNLRNVNZNFDHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33ClN6O.C25H27FN4O.C23H24N4O4S.C21H19FN4O3S.C20H17FN4O/c1-19(2)33-11-13-34(14-12-33)28-25(29)16-22(17-30-28)24-10-9-23(35-18-31-32-27(24)35)8-7-21-6-5-20(3)15-26(21)36-4;1-17-13-23(26)20(14-24(17)31-4)9-10-21-11-12-22(25-28-27-16-30(21)25)19-7-5-18(6-8-19)15-29(2)3;1-31-22-5-3-2-4-18(22)6-9-19-10-13-21(23-26-24-16-27(19)23)17-7-11-20(12-8-17)32(29,30)25-14-15-28;1-29-20-4-2-3-19(22)18(20)12-8-15-7-11-17(21-25-24-13-26(15)21)14-5-9-16(10-6-14)30(23,27)28;1-26-17-5-7-19(21)15(12-17)2-3-16-4-6-18(14-8-10-22-11-9-14)20-24-23-13-25(16)20/h5-6,9-10,15-19H,7-8,11-14H2,1-4H3;5-8,11-14,16H,9-10,15H2,1-4H3;2-5,7-8,10-13,16,25,28H,6,9,14-15H2,1H3;2-7,9-11,13H,8,12H2,1H3,(H2,23,27,28);4-13H,2-3H2,1H3.
What are the key properties of 8-[5-chloro-6-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]-5-[2-(2-methoxy-4-methylphenyl)ethyl]-[1,2,4]triazolo[4,3-a]pyridine;1-[4-[5-[2-(2-fluoro-5-methoxy-4-methylphenyl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]phenyl]-N,N-dimethylmethanamine;5-[2-(2-fluoro-5-methoxyphenyl)ethyl]-8-pyridin-4-yl-[1,2,4]triazolo[4,3-a]pyridine;4-[5-[2-(2-fluoro-6-methoxyphenyl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]benzenesulfonamide;N-(2-hydroxyethyl)-4-[5-[2-(2-methoxyphenyl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]benzenesulfonamide?
8-[5-chloro-6-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]-5-[2-(2-methoxy-4-methylphenyl)ethyl]-[1,2,4]triazolo[4,3-a]pyridine;1-[4-[5-[2-(2-fluoro-5-methoxy-4-methylphenyl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]phenyl]-N,N-dimethylmethanamine;5-[2-(2-fluoro-5-methoxyphenyl)ethyl]-8-pyridin-4-yl-[1,2,4]triazolo[4,3-a]pyridine;4-[5-[2-(2-fluoro-6-methoxyphenyl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]benzenesulfonamide;N-(2-hydroxyethyl)-4-[5-[2-(2-methoxyphenyl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]benzenesulfonamide has a molecular weight of 2150.97 g/mol, XLogP of 18.94, 34 rotatable bonds, 3 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[5-chloro-6-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]-5-[2-(2-methoxy-4-methylphenyl)ethyl]-[1,2,4]triazolo[4,3-a]pyridine;1-[4-[5-[2-(2-fluoro-5-methoxy-4-methylphenyl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]phenyl]-N,N-dimethylmethanamine;5-[2-(2-fluoro-5-methoxyphenyl)ethyl]-8-pyridin-4-yl-[1,2,4]triazolo[4,3-a]pyridine;4-[5-[2-(2-fluoro-6-methoxyphenyl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]benzenesulfonamide;N-(2-hydroxyethyl)-4-[5-[2-(2-methoxyphenyl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]benzenesulfonamide is sourced from PubChem (CID 158885112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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- PubChem CID 158885112 — identifiers, structure, computed properties (public domain)
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