N-[3-(3,5-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-oxazole-4-carboxamide;N-[5-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-oxazole-4-carboxamide;2-(1H-pyrazol-4-yl)-N-[3-pyridin-2-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide
C65H62F7N21O9 — CID 159036383
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPACN-[3-(3,5-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-oxazole-4-carboxamide;N-[5-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-oxazole-4-carboxamide;2-(1H-pyrazol-4-yl)-N-[3-pyridin-2-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide
SMILESCCOC1CCC(n2cc(NC(=O)c3coc(-c4cn[nH]c4)n3)c(-c3ncc(F)cc3F)n2)CC1.CCOC1CCC(n2ncc(NC(=O)c3coc(-c4cn[nH]c4)n3)c2-c2nc(F)ccc2F)CC1.O=C(Nc1cn(CCOCC(F)(F)F)nc1-c1ccccn1)c1coc(-c2cn[nH]c2)n1
InChIInChI=1S/2C23H23F2N7O3.C19H16F3N7O3/c1-2-34-16-5-3-15(4-6-16)32-11-18(21(31-32)20-17(25)7-14(24)10-26-20)29-22(33)19-12-35-23(30-19)13-8-27-28-9-13;1-2-34-15-5-3-14(4-6-15)32-21(20-16(24)7-8-19(25)31-20)17(11-28-32)29-22(33)18-12-35-23(30-18)13-9-26-27-10-13;20-19(21,22)11-31-6-5-29-9-14(16(28-29)13-3-1-2-4-23-13)26-17(30)15-10-32-18(27-15)12-7-24-25-8-12/h7-12,15-16H,2-6H2,1H3,(H,27,28)(H,29,33);7-12,14-15H,2-6H2,1H3,(H,26,27)(H,29,33);1-4,7-10H,5-6,11H2,(H,24,25)(H,26,30)
InChIKeyJVMVERRMTWYOCU-UHFFFAOYSA-N
MW1414.33 g/mol
LogP11.90
Rot. Bonds22
About N-[3-(3,5-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-oxazole-4-carboxamide;N-[5-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-oxazole-4-carboxamide;2-(1H-pyrazol-4-yl)-N-[3-pyridin-2-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide
N-[3-(3,5-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-oxazole-4-carboxamide;N-[5-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-oxazole-4-carboxamide;2-(1H-pyrazol-4-yl)-N-[3-pyridin-2-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide (PubChem CID 159036383) has the molecular formula C65H62F7N21O9 and a molecular weight of 1414.33 g/mol. Its IUPAC name is N-[3-(3,5-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-oxazole-4-carboxamide;N-[5-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-oxazole-4-carboxamide;2-(1H-pyrazol-4-yl)-N-[3-pyridin-2-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide.
Molecular Properties
| Compound Name | N-[3-(3,5-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-oxazole-4-carboxamide;N-[5-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-oxazole-4-carboxamide;2-(1H-pyrazol-4-yl)-N-[3-pyridin-2-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide |
|---|---|
| PubChem CID | 159036383 |
| Molecular Formula | C65H62F7N21O9 |
| Molecular Weight | 1414.33 g/mol |
| Exact Mass | 1413.49 |
| IUPAC Name | N-[3-(3,5-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-oxazole-4-carboxamide;N-[5-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-oxazole-4-carboxamide;2-(1H-pyrazol-4-yl)-N-[3-pyridin-2-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide |
| SMILES | CCOC1CCC(n2cc(NC(=O)c3coc(-c4cn[nH]c4)n3)c(-c3ncc(F)cc3F)n2)CC1.CCOC1CCC(n2ncc(NC(=O)c3coc(-c4cn[nH]c4)n3)c2-c2nc(F)ccc2F)CC1.O=C(Nc1cn(CCOCC(F)(F)F)nc1-c1ccccn1)c1coc(-c2cn[nH]c2)n1 |
| InChI | InChI=1S/2C23H23F2N7O3.C19H16F3N7O3/c1-2-34-16-5-3-15(4-6-16)32-11-18(21(31-32)20-17(25)7-14(24)10-26-20)29-22(33)19-12-35-23(30-19)13-8-27-28-9-13;1-2-34-15-5-3-14(4-6-15)32-21(20-16(24)7-8-19(25)31-20)17(11-28-32)29-22(33)18-12-35-23(30-18)13-9-26-27-10-13;20-19(21,22)11-31-6-5-29-9-14(16(28-29)13-3-1-2-4-23-13)26-17(30)15-10-32-18(27-15)12-7-24-25-8-12/h7-12,15-16H,2-6H2,1H3,(H,27,28)(H,29,33);7-12,14-15H,2-6H2,1H3,(H,26,27)(H,29,33);1-4,7-10H,5-6,11H2,(H,24,25)(H,26,30) |
| InChIKey | JVMVERRMTWYOCU-UHFFFAOYSA-N |
| XLogP | 11.90 |
| TPSA | 371.25 Ų |
| H-Bond Donors | 6 |
| H-Bond Acceptors | 24 |
| Rotatable Bonds | 22 |
| Heavy Atoms | 102 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1414.33 |
| LogP ≤ 5 | 11.90 |
| H-Bond Donors ≤ 5 | 6 |
| H-Bond Acceptors ≤ 10 | 24 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of N-[3-(3,5-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-oxazole-4-carboxamide;N-[5-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-oxazole-4-carboxamide;2-(1H-pyrazol-4-yl)-N-[3-pyridin-2-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide?
The IUPAC name of N-[3-(3,5-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-oxazole-4-carboxamide;N-[5-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-oxazole-4-carboxamide;2-(1H-pyrazol-4-yl)-N-[3-pyridin-2-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide (CID 159036383) is N-[3-(3,5-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-oxazole-4-carboxamide;N-[5-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-oxazole-4-carboxamide;2-(1H-pyrazol-4-yl)-N-[3-pyridin-2-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide.
What is the SMILES notation for N-[3-(3,5-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-oxazole-4-carboxamide;N-[5-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-oxazole-4-carboxamide;2-(1H-pyrazol-4-yl)-N-[3-pyridin-2-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide?
The canonical SMILES for N-[3-(3,5-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-oxazole-4-carboxamide;N-[5-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-oxazole-4-carboxamide;2-(1H-pyrazol-4-yl)-N-[3-pyridin-2-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide is CCOC1CCC(n2cc(NC(=O)c3coc(-c4cn[nH]c4)n3)c(-c3ncc(F)cc3F)n2)CC1.CCOC1CCC(n2ncc(NC(=O)c3coc(-c4cn[nH]c4)n3)c2-c2nc(F)ccc2F)CC1.O=C(Nc1cn(CCOCC(F)(F)F)nc1-c1ccccn1)c1coc(-c2cn[nH]c2)n1.
What is the InChIKey of N-[3-(3,5-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-oxazole-4-carboxamide;N-[5-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-oxazole-4-carboxamide;2-(1H-pyrazol-4-yl)-N-[3-pyridin-2-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide?
The InChIKey is JVMVERRMTWYOCU-UHFFFAOYSA-N. The full InChI is InChI=1S/2C23H23F2N7O3.C19H16F3N7O3/c1-2-34-16-5-3-15(4-6-16)32-11-18(21(31-32)20-17(25)7-14(24)10-26-20)29-22(33)19-12-35-23(30-19)13-8-27-28-9-13;1-2-34-15-5-3-14(4-6-15)32-21(20-16(24)7-8-19(25)31-20)17(11-28-32)29-22(33)18-12-35-23(30-18)13-9-26-27-10-13;20-19(21,22)11-31-6-5-29-9-14(16(28-29)13-3-1-2-4-23-13)26-17(30)15-10-32-18(27-15)12-7-24-25-8-12/h7-12,15-16H,2-6H2,1H3,(H,27,28)(H,29,33);7-12,14-15H,2-6H2,1H3,(H,26,27)(H,29,33);1-4,7-10H,5-6,11H2,(H,24,25)(H,26,30).
What are the key properties of N-[3-(3,5-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-oxazole-4-carboxamide;N-[5-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-oxazole-4-carboxamide;2-(1H-pyrazol-4-yl)-N-[3-pyridin-2-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide?
N-[3-(3,5-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-oxazole-4-carboxamide;N-[5-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-oxazole-4-carboxamide;2-(1H-pyrazol-4-yl)-N-[3-pyridin-2-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide has a molecular weight of 1414.33 g/mol, XLogP of 11.90, 22 rotatable bonds, 6 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3,5-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-oxazole-4-carboxamide;N-[5-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-oxazole-4-carboxamide;2-(1H-pyrazol-4-yl)-N-[3-pyridin-2-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 159036383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 159036383 — identifiers, structure, computed properties (public domain)
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