2-[5-[2-(4,4-difluoropiperidin-1-yl)ethoxy]-2-methylpyrazolo[1,5-a]pyridin-3-yl]-5-(1H-imidazol-2-yl)-4-phenyl-1,3-thiazole;2-[5-[2-(4-fluoropiperidin-1-yl)ethoxy]-2-methylpyrazolo[1,5-a]pyridin-3-yl]-5-(1H-imidazol-2-yl)-4-phenyl-1,3-thiazole;5-(1H-imidazol-2-yl)-2-[2-methyl-5-[2-(4-methylpiperazin-1-yl)ethoxy]pyrazolo[1,5-a]pyridin-3-yl]-4-phenyl-1,3-thiazole;4-[3-[3-[5-(1H-imidazol-2-yl)-4-phenyl-1,3-thiazol-2-yl]-2-methylpyrazolo[1,5-a]pyridin-5-yl]oxypropyl]morpholine
C108H110F3N25O5S4 — CID 158377509
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC2-[5-[2-(4,4-difluoropiperidin-1-yl)ethoxy]-2-methylpyrazolo[1,5-a]pyridin-3-yl]-5-(1H-imidazol-2-yl)-4-phenyl-1,3-thiazole;2-[5-[2-(4-fluoropiperidin-1-yl)ethoxy]-2-methylpyrazolo[1,5-a]pyridin-3-yl]-5-(1H-imidazol-2-yl)-4-phenyl-1,3-thiazole;5-(1H-imidazol-2-yl)-2-[2-methyl-5-[2-(4-methylpiperazin-1-yl)ethoxy]pyrazolo[1,5-a]pyridin-3-yl]-4-phenyl-1,3-thiazole;4-[3-[3-[5-(1H-imidazol-2-yl)-4-phenyl-1,3-thiazol-2-yl]-2-methylpyrazolo[1,5-a]pyridin-5-yl]oxypropyl]morpholine
SMILESCc1nn2ccc(OCCCN3CCOCC3)cc2c1-c1nc(-c2ccccc2)c(-c2ncc[nH]2)s1.Cc1nn2ccc(OCCN3CCC(F)(F)CC3)cc2c1-c1nc(-c2ccccc2)c(-c2ncc[nH]2)s1.Cc1nn2ccc(OCCN3CCC(F)CC3)cc2c1-c1nc(-c2ccccc2)c(-c2ncc[nH]2)s1.Cc1nn2ccc(OCCN3CCN(C)CC3)cc2c1-c1nc(-c2ccccc2)c(-c2ncc[nH]2)s1
InChIInChI=1S/C27H26F2N6OS.C27H27FN6OS.C27H29N7OS.C27H28N6O2S/c1-18-22(26-32-23(19-5-3-2-4-6-19)24(37-26)25-30-10-11-31-25)21-17-20(7-12-35(21)33-18)36-16-15-34-13-8-27(28,29)9-14-34;1-18-23(27-31-24(19-5-3-2-4-6-19)25(36-27)26-29-10-11-30-26)22-17-21(9-14-34(22)32-18)35-16-15-33-12-7-20(28)8-13-33;1-19-23(27-30-24(20-6-4-3-5-7-20)25(36-27)26-28-9-10-29-26)22-18-21(8-11-34(22)31-19)35-17-16-33-14-12-32(2)13-15-33;1-19-23(27-30-24(20-6-3-2-4-7-20)25(36-27)26-28-9-10-29-26)22-18-21(8-12-33(22)31-19)35-15-5-11-32-13-16-34-17-14-32/h2-7,10-12,17H,8-9,13-16H2,1H3,(H,30,31);2-6,9-11,14,17,20H,7-8,12-13,15-16H2,1H3,(H,29,30);3-11,18H,12-17H2,1-2H3,(H,28,29);2-4,6-10,12,18H,5,11,13-17H2,1H3,(H,28,29)
InChIKeyGVJPSCDVIFEAMI-UHFFFAOYSA-N
MW2023.50 g/mol
LogP20.94
Rot. Bonds29
About 2-[5-[2-(4,4-difluoropiperidin-1-yl)ethoxy]-2-methylpyrazolo[1,5-a]pyridin-3-yl]-5-(1H-imidazol-2-yl)-4-phenyl-1,3-thiazole;2-[5-[2-(4-fluoropiperidin-1-yl)ethoxy]-2-methylpyrazolo[1,5-a]pyridin-3-yl]-5-(1H-imidazol-2-yl)-4-phenyl-1,3-thiazole;5-(1H-imidazol-2-yl)-2-[2-methyl-5-[2-(4-methylpiperazin-1-yl)ethoxy]pyrazolo[1,5-a]pyridin-3-yl]-4-phenyl-1,3-thiazole;4-[3-[3-[5-(1H-imidazol-2-yl)-4-phenyl-1,3-thiazol-2-yl]-2-methylpyrazolo[1,5-a]pyridin-5-yl]oxypropyl]morpholine
2-[5-[2-(4,4-difluoropiperidin-1-yl)ethoxy]-2-methylpyrazolo[1,5-a]pyridin-3-yl]-5-(1H-imidazol-2-yl)-4-phenyl-1,3-thiazole;2-[5-[2-(4-fluoropiperidin-1-yl)ethoxy]-2-methylpyrazolo[1,5-a]pyridin-3-yl]-5-(1H-imidazol-2-yl)-4-phenyl-1,3-thiazole;5-(1H-imidazol-2-yl)-2-[2-methyl-5-[2-(4-methylpiperazin-1-yl)ethoxy]pyrazolo[1,5-a]pyridin-3-yl]-4-phenyl-1,3-thiazole;4-[3-[3-[5-(1H-imidazol-2-yl)-4-phenyl-1,3-thiazol-2-yl]-2-methylpyrazolo[1,5-a]pyridin-5-yl]oxypropyl]morpholine (PubChem CID 158377509) has the molecular formula C108H110F3N25O5S4 and a molecular weight of 2023.50 g/mol. Its IUPAC name is 2-[5-[2-(4,4-difluoropiperidin-1-yl)ethoxy]-2-methylpyrazolo[1,5-a]pyridin-3-yl]-5-(1H-imidazol-2-yl)-4-phenyl-1,3-thiazole;2-[5-[2-(4-fluoropiperidin-1-yl)ethoxy]-2-methylpyrazolo[1,5-a]pyridin-3-yl]-5-(1H-imidazol-2-yl)-4-phenyl-1,3-thiazole;5-(1H-imidazol-2-yl)-2-[2-methyl-5-[2-(4-methylpiperazin-1-yl)ethoxy]pyrazolo[1,5-a]pyridin-3-yl]-4-phenyl-1,3-thiazole;4-[3-[3-[5-(1H-imidazol-2-yl)-4-phenyl-1,3-thiazol-2-yl]-2-methylpyrazolo[1,5-a]pyridin-5-yl]oxypropyl]morpholine.
Molecular Properties
| Compound Name | 2-[5-[2-(4,4-difluoropiperidin-1-yl)ethoxy]-2-methylpyrazolo[1,5-a]pyridin-3-yl]-5-(1H-imidazol-2-yl)-4-phenyl-1,3-thiazole;2-[5-[2-(4-fluoropiperidin-1-yl)ethoxy]-2-methylpyrazolo[1,5-a]pyridin-3-yl]-5-(1H-imidazol-2-yl)-4-phenyl-1,3-thiazole;5-(1H-imidazol-2-yl)-2-[2-methyl-5-[2-(4-methylpiperazin-1-yl)ethoxy]pyrazolo[1,5-a]pyridin-3-yl]-4-phenyl-1,3-thiazole;4-[3-[3-[5-(1H-imidazol-2-yl)-4-phenyl-1,3-thiazol-2-yl]-2-methylpyrazolo[1,5-a]pyridin-5-yl]oxypropyl]morpholine |
|---|---|
| PubChem CID | 158377509 |
| Molecular Formula | C108H110F3N25O5S4 |
| Molecular Weight | 2023.50 g/mol |
| Exact Mass | 2021.80 |
| IUPAC Name | 2-[5-[2-(4,4-difluoropiperidin-1-yl)ethoxy]-2-methylpyrazolo[1,5-a]pyridin-3-yl]-5-(1H-imidazol-2-yl)-4-phenyl-1,3-thiazole;2-[5-[2-(4-fluoropiperidin-1-yl)ethoxy]-2-methylpyrazolo[1,5-a]pyridin-3-yl]-5-(1H-imidazol-2-yl)-4-phenyl-1,3-thiazole;5-(1H-imidazol-2-yl)-2-[2-methyl-5-[2-(4-methylpiperazin-1-yl)ethoxy]pyrazolo[1,5-a]pyridin-3-yl]-4-phenyl-1,3-thiazole;4-[3-[3-[5-(1H-imidazol-2-yl)-4-phenyl-1,3-thiazol-2-yl]-2-methylpyrazolo[1,5-a]pyridin-5-yl]oxypropyl]morpholine |
| SMILES | Cc1nn2ccc(OCCCN3CCOCC3)cc2c1-c1nc(-c2ccccc2)c(-c2ncc[nH]2)s1.Cc1nn2ccc(OCCN3CCC(F)(F)CC3)cc2c1-c1nc(-c2ccccc2)c(-c2ncc[nH]2)s1.Cc1nn2ccc(OCCN3CCC(F)CC3)cc2c1-c1nc(-c2ccccc2)c(-c2ncc[nH]2)s1.Cc1nn2ccc(OCCN3CCN(C)CC3)cc2c1-c1nc(-c2ccccc2)c(-c2ncc[nH]2)s1 |
| InChI | InChI=1S/C27H26F2N6OS.C27H27FN6OS.C27H29N7OS.C27H28N6O2S/c1-18-22(26-32-23(19-5-3-2-4-6-19)24(37-26)25-30-10-11-31-25)21-17-20(7-12-35(21)33-18)36-16-15-34-13-8-27(28,29)9-14-34;1-18-23(27-31-24(19-5-3-2-4-6-19)25(36-27)26-29-10-11-30-26)22-17-21(9-14-34(22)32-18)35-16-15-33-12-7-20(28)8-13-33;1-19-23(27-30-24(20-6-4-3-5-7-20)25(36-27)26-28-9-10-29-26)22-18-21(8-11-34(22)31-19)35-17-16-33-14-12-32(2)13-15-33;1-19-23(27-30-24(20-6-3-2-4-7-20)25(36-27)26-28-9-10-29-26)22-18-21(8-12-33(22)31-19)35-15-5-11-32-13-16-34-17-14-32/h2-7,10-12,17H,8-9,13-16H2,1H3,(H,30,31);2-6,9-11,14,17,20H,7-8,12-13,15-16H2,1H3,(H,29,30);3-11,18H,12-17H2,1-2H3,(H,28,29);2-4,6-10,12,18H,5,11,13-17H2,1H3,(H,28,29) |
| InChIKey | GVJPSCDVIFEAMI-UHFFFAOYSA-N |
| XLogP | 20.94 |
| TPSA | 297.83 Ų |
| H-Bond Donors | 4 |
| H-Bond Acceptors | 30 |
| Rotatable Bonds | 29 |
| Heavy Atoms | 145 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2023.50 |
| LogP ≤ 5 | 20.94 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 30 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of 2-[5-[2-(4,4-difluoropiperidin-1-yl)ethoxy]-2-methylpyrazolo[1,5-a]pyridin-3-yl]-5-(1H-imidazol-2-yl)-4-phenyl-1,3-thiazole;2-[5-[2-(4-fluoropiperidin-1-yl)ethoxy]-2-methylpyrazolo[1,5-a]pyridin-3-yl]-5-(1H-imidazol-2-yl)-4-phenyl-1,3-thiazole;5-(1H-imidazol-2-yl)-2-[2-methyl-5-[2-(4-methylpiperazin-1-yl)ethoxy]pyrazolo[1,5-a]pyridin-3-yl]-4-phenyl-1,3-thiazole;4-[3-[3-[5-(1H-imidazol-2-yl)-4-phenyl-1,3-thiazol-2-yl]-2-methylpyrazolo[1,5-a]pyridin-5-yl]oxypropyl]morpholine?
The IUPAC name of 2-[5-[2-(4,4-difluoropiperidin-1-yl)ethoxy]-2-methylpyrazolo[1,5-a]pyridin-3-yl]-5-(1H-imidazol-2-yl)-4-phenyl-1,3-thiazole;2-[5-[2-(4-fluoropiperidin-1-yl)ethoxy]-2-methylpyrazolo[1,5-a]pyridin-3-yl]-5-(1H-imidazol-2-yl)-4-phenyl-1,3-thiazole;5-(1H-imidazol-2-yl)-2-[2-methyl-5-[2-(4-methylpiperazin-1-yl)ethoxy]pyrazolo[1,5-a]pyridin-3-yl]-4-phenyl-1,3-thiazole;4-[3-[3-[5-(1H-imidazol-2-yl)-4-phenyl-1,3-thiazol-2-yl]-2-methylpyrazolo[1,5-a]pyridin-5-yl]oxypropyl]morpholine (CID 158377509) is 2-[5-[2-(4,4-difluoropiperidin-1-yl)ethoxy]-2-methylpyrazolo[1,5-a]pyridin-3-yl]-5-(1H-imidazol-2-yl)-4-phenyl-1,3-thiazole;2-[5-[2-(4-fluoropiperidin-1-yl)ethoxy]-2-methylpyrazolo[1,5-a]pyridin-3-yl]-5-(1H-imidazol-2-yl)-4-phenyl-1,3-thiazole;5-(1H-imidazol-2-yl)-2-[2-methyl-5-[2-(4-methylpiperazin-1-yl)ethoxy]pyrazolo[1,5-a]pyridin-3-yl]-4-phenyl-1,3-thiazole;4-[3-[3-[5-(1H-imidazol-2-yl)-4-phenyl-1,3-thiazol-2-yl]-2-methylpyrazolo[1,5-a]pyridin-5-yl]oxypropyl]morpholine.
What is the SMILES notation for 2-[5-[2-(4,4-difluoropiperidin-1-yl)ethoxy]-2-methylpyrazolo[1,5-a]pyridin-3-yl]-5-(1H-imidazol-2-yl)-4-phenyl-1,3-thiazole;2-[5-[2-(4-fluoropiperidin-1-yl)ethoxy]-2-methylpyrazolo[1,5-a]pyridin-3-yl]-5-(1H-imidazol-2-yl)-4-phenyl-1,3-thiazole;5-(1H-imidazol-2-yl)-2-[2-methyl-5-[2-(4-methylpiperazin-1-yl)ethoxy]pyrazolo[1,5-a]pyridin-3-yl]-4-phenyl-1,3-thiazole;4-[3-[3-[5-(1H-imidazol-2-yl)-4-phenyl-1,3-thiazol-2-yl]-2-methylpyrazolo[1,5-a]pyridin-5-yl]oxypropyl]morpholine?
The canonical SMILES for 2-[5-[2-(4,4-difluoropiperidin-1-yl)ethoxy]-2-methylpyrazolo[1,5-a]pyridin-3-yl]-5-(1H-imidazol-2-yl)-4-phenyl-1,3-thiazole;2-[5-[2-(4-fluoropiperidin-1-yl)ethoxy]-2-methylpyrazolo[1,5-a]pyridin-3-yl]-5-(1H-imidazol-2-yl)-4-phenyl-1,3-thiazole;5-(1H-imidazol-2-yl)-2-[2-methyl-5-[2-(4-methylpiperazin-1-yl)ethoxy]pyrazolo[1,5-a]pyridin-3-yl]-4-phenyl-1,3-thiazole;4-[3-[3-[5-(1H-imidazol-2-yl)-4-phenyl-1,3-thiazol-2-yl]-2-methylpyrazolo[1,5-a]pyridin-5-yl]oxypropyl]morpholine is Cc1nn2ccc(OCCCN3CCOCC3)cc2c1-c1nc(-c2ccccc2)c(-c2ncc[nH]2)s1.Cc1nn2ccc(OCCN3CCC(F)(F)CC3)cc2c1-c1nc(-c2ccccc2)c(-c2ncc[nH]2)s1.Cc1nn2ccc(OCCN3CCC(F)CC3)cc2c1-c1nc(-c2ccccc2)c(-c2ncc[nH]2)s1.Cc1nn2ccc(OCCN3CCN(C)CC3)cc2c1-c1nc(-c2ccccc2)c(-c2ncc[nH]2)s1.
What is the InChIKey of 2-[5-[2-(4,4-difluoropiperidin-1-yl)ethoxy]-2-methylpyrazolo[1,5-a]pyridin-3-yl]-5-(1H-imidazol-2-yl)-4-phenyl-1,3-thiazole;2-[5-[2-(4-fluoropiperidin-1-yl)ethoxy]-2-methylpyrazolo[1,5-a]pyridin-3-yl]-5-(1H-imidazol-2-yl)-4-phenyl-1,3-thiazole;5-(1H-imidazol-2-yl)-2-[2-methyl-5-[2-(4-methylpiperazin-1-yl)ethoxy]pyrazolo[1,5-a]pyridin-3-yl]-4-phenyl-1,3-thiazole;4-[3-[3-[5-(1H-imidazol-2-yl)-4-phenyl-1,3-thiazol-2-yl]-2-methylpyrazolo[1,5-a]pyridin-5-yl]oxypropyl]morpholine?
The InChIKey is GVJPSCDVIFEAMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F2N6OS.C27H27FN6OS.C27H29N7OS.C27H28N6O2S/c1-18-22(26-32-23(19-5-3-2-4-6-19)24(37-26)25-30-10-11-31-25)21-17-20(7-12-35(21)33-18)36-16-15-34-13-8-27(28,29)9-14-34;1-18-23(27-31-24(19-5-3-2-4-6-19)25(36-27)26-29-10-11-30-26)22-17-21(9-14-34(22)32-18)35-16-15-33-12-7-20(28)8-13-33;1-19-23(27-30-24(20-6-4-3-5-7-20)25(36-27)26-28-9-10-29-26)22-18-21(8-11-34(22)31-19)35-17-16-33-14-12-32(2)13-15-33;1-19-23(27-30-24(20-6-3-2-4-7-20)25(36-27)26-28-9-10-29-26)22-18-21(8-12-33(22)31-19)35-15-5-11-32-13-16-34-17-14-32/h2-7,10-12,17H,8-9,13-16H2,1H3,(H,30,31);2-6,9-11,14,17,20H,7-8,12-13,15-16H2,1H3,(H,29,30);3-11,18H,12-17H2,1-2H3,(H,28,29);2-4,6-10,12,18H,5,11,13-17H2,1H3,(H,28,29).
What are the key properties of 2-[5-[2-(4,4-difluoropiperidin-1-yl)ethoxy]-2-methylpyrazolo[1,5-a]pyridin-3-yl]-5-(1H-imidazol-2-yl)-4-phenyl-1,3-thiazole;2-[5-[2-(4-fluoropiperidin-1-yl)ethoxy]-2-methylpyrazolo[1,5-a]pyridin-3-yl]-5-(1H-imidazol-2-yl)-4-phenyl-1,3-thiazole;5-(1H-imidazol-2-yl)-2-[2-methyl-5-[2-(4-methylpiperazin-1-yl)ethoxy]pyrazolo[1,5-a]pyridin-3-yl]-4-phenyl-1,3-thiazole;4-[3-[3-[5-(1H-imidazol-2-yl)-4-phenyl-1,3-thiazol-2-yl]-2-methylpyrazolo[1,5-a]pyridin-5-yl]oxypropyl]morpholine?
2-[5-[2-(4,4-difluoropiperidin-1-yl)ethoxy]-2-methylpyrazolo[1,5-a]pyridin-3-yl]-5-(1H-imidazol-2-yl)-4-phenyl-1,3-thiazole;2-[5-[2-(4-fluoropiperidin-1-yl)ethoxy]-2-methylpyrazolo[1,5-a]pyridin-3-yl]-5-(1H-imidazol-2-yl)-4-phenyl-1,3-thiazole;5-(1H-imidazol-2-yl)-2-[2-methyl-5-[2-(4-methylpiperazin-1-yl)ethoxy]pyrazolo[1,5-a]pyridin-3-yl]-4-phenyl-1,3-thiazole;4-[3-[3-[5-(1H-imidazol-2-yl)-4-phenyl-1,3-thiazol-2-yl]-2-methylpyrazolo[1,5-a]pyridin-5-yl]oxypropyl]morpholine has a molecular weight of 2023.50 g/mol, XLogP of 20.94, 29 rotatable bonds, 4 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2-(4,4-difluoropiperidin-1-yl)ethoxy]-2-methylpyrazolo[1,5-a]pyridin-3-yl]-5-(1H-imidazol-2-yl)-4-phenyl-1,3-thiazole;2-[5-[2-(4-fluoropiperidin-1-yl)ethoxy]-2-methylpyrazolo[1,5-a]pyridin-3-yl]-5-(1H-imidazol-2-yl)-4-phenyl-1,3-thiazole;5-(1H-imidazol-2-yl)-2-[2-methyl-5-[2-(4-methylpiperazin-1-yl)ethoxy]pyrazolo[1,5-a]pyridin-3-yl]-4-phenyl-1,3-thiazole;4-[3-[3-[5-(1H-imidazol-2-yl)-4-phenyl-1,3-thiazol-2-yl]-2-methylpyrazolo[1,5-a]pyridin-5-yl]oxypropyl]morpholine is sourced from PubChem (CID 158377509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 158377509 — identifiers, structure, computed properties (public domain)
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