N-[1-(4-ethoxycyclohexyl)-3-[3-fluoro-6-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-oxazole-4-carboxamide;N-[1-(4-ethoxycyclohexyl)-3-pyrazin-2-ylpyrazol-4-yl]-2-(5-fluoro-1H-pyrazol-4-yl)-1,3-oxazole-4-carboxamide;N-[1-(3-morpholin-4-ylcyclobutyl)-3-pyrazin-2-ylpyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-oxazole-4-carboxamide;N-[1-(4-morpholin-4-ylcyclohexyl)-3-pyrazin-2-ylpyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-oxazole-4-carboxamide
C92H96F5N33O12 — CID 158670498
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPACN-[1-(4-ethoxycyclohexyl)-3-[3-fluoro-6-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-oxazole-4-carboxamide;N-[1-(4-ethoxycyclohexyl)-3-pyrazin-2-ylpyrazol-4-yl]-2-(5-fluoro-1H-pyrazol-4-yl)-1,3-oxazole-4-carboxamide;N-[1-(3-morpholin-4-ylcyclobutyl)-3-pyrazin-2-ylpyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-oxazole-4-carboxamide;N-[1-(4-morpholin-4-ylcyclohexyl)-3-pyrazin-2-ylpyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-oxazole-4-carboxamide
SMILESCCOC1CCC(n2cc(NC(=O)c3coc(-c4cn[nH]c4)n3)c(-c3nc(C(F)(F)F)ccc3F)n2)CC1.CCOC1CCC(n2cc(NC(=O)c3coc(-c4cn[nH]c4F)n3)c(-c3cnccn3)n2)CC1.O=C(Nc1cn(C2CC(N3CCOCC3)C2)nc1-c1cnccn1)c1coc(-c2cn[nH]c2)n1.O=C(Nc1cn(C2CCC(N3CCOCC3)CC2)nc1-c1cnccn1)c1coc(-c2cn[nH]c2)n1
InChIInChI=1S/C24H23F4N7O3.C24H27N9O3.C22H23FN8O3.C22H23N9O3/c1-2-37-15-5-3-14(4-6-15)35-11-17(21(34-35)20-16(25)7-8-19(33-20)24(26,27)28)31-22(36)18-12-38-23(32-18)13-9-29-30-10-13;34-23(21-15-36-24(30-21)16-11-27-28-12-16)29-20-14-33(31-22(20)19-13-25-5-6-26-19)18-3-1-17(2-4-18)32-7-9-35-10-8-32;1-2-33-14-5-3-13(4-6-14)31-11-17(19(30-31)16-10-24-7-8-25-16)27-21(32)18-12-34-22(28-18)15-9-26-29-20(15)23;32-21(19-13-34-22(28-19)14-9-25-26-10-14)27-18-12-31(29-20(18)17-11-23-1-2-24-17)16-7-15(8-16)30-3-5-33-6-4-30/h7-12,14-15H,2-6H2,1H3,(H,29,30)(H,31,36);5-6,11-15,17-18H,1-4,7-10H2,(H,27,28)(H,29,34);7-14H,2-6H2,1H3,(H,26,29)(H,27,32);1-2,9-13,15-16H,3-8H2,(H,25,26)(H,27,32)
InChIKeyIDWUXTAJJMIEKV-UHFFFAOYSA-N
MW1950.99 g/mol
LogP13.68
Rot. Bonds26
About N-[1-(4-ethoxycyclohexyl)-3-[3-fluoro-6-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-oxazole-4-carboxamide;N-[1-(4-ethoxycyclohexyl)-3-pyrazin-2-ylpyrazol-4-yl]-2-(5-fluoro-1H-pyrazol-4-yl)-1,3-oxazole-4-carboxamide;N-[1-(3-morpholin-4-ylcyclobutyl)-3-pyrazin-2-ylpyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-oxazole-4-carboxamide;N-[1-(4-morpholin-4-ylcyclohexyl)-3-pyrazin-2-ylpyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-oxazole-4-carboxamide
N-[1-(4-ethoxycyclohexyl)-3-[3-fluoro-6-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-oxazole-4-carboxamide;N-[1-(4-ethoxycyclohexyl)-3-pyrazin-2-ylpyrazol-4-yl]-2-(5-fluoro-1H-pyrazol-4-yl)-1,3-oxazole-4-carboxamide;N-[1-(3-morpholin-4-ylcyclobutyl)-3-pyrazin-2-ylpyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-oxazole-4-carboxamide;N-[1-(4-morpholin-4-ylcyclohexyl)-3-pyrazin-2-ylpyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-oxazole-4-carboxamide (PubChem CID 158670498) has the molecular formula C92H96F5N33O12 and a molecular weight of 1950.99 g/mol. Its IUPAC name is N-[1-(4-ethoxycyclohexyl)-3-[3-fluoro-6-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-oxazole-4-carboxamide;N-[1-(4-ethoxycyclohexyl)-3-pyrazin-2-ylpyrazol-4-yl]-2-(5-fluoro-1H-pyrazol-4-yl)-1,3-oxazole-4-carboxamide;N-[1-(3-morpholin-4-ylcyclobutyl)-3-pyrazin-2-ylpyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-oxazole-4-carboxamide;N-[1-(4-morpholin-4-ylcyclohexyl)-3-pyrazin-2-ylpyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-oxazole-4-carboxamide.
Molecular Properties
| Compound Name | N-[1-(4-ethoxycyclohexyl)-3-[3-fluoro-6-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-oxazole-4-carboxamide;N-[1-(4-ethoxycyclohexyl)-3-pyrazin-2-ylpyrazol-4-yl]-2-(5-fluoro-1H-pyrazol-4-yl)-1,3-oxazole-4-carboxamide;N-[1-(3-morpholin-4-ylcyclobutyl)-3-pyrazin-2-ylpyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-oxazole-4-carboxamide;N-[1-(4-morpholin-4-ylcyclohexyl)-3-pyrazin-2-ylpyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-oxazole-4-carboxamide |
|---|---|
| PubChem CID | 158670498 |
| Molecular Formula | C92H96F5N33O12 |
| Molecular Weight | 1950.99 g/mol |
| Exact Mass | 1949.78 |
| IUPAC Name | N-[1-(4-ethoxycyclohexyl)-3-[3-fluoro-6-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-oxazole-4-carboxamide;N-[1-(4-ethoxycyclohexyl)-3-pyrazin-2-ylpyrazol-4-yl]-2-(5-fluoro-1H-pyrazol-4-yl)-1,3-oxazole-4-carboxamide;N-[1-(3-morpholin-4-ylcyclobutyl)-3-pyrazin-2-ylpyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-oxazole-4-carboxamide;N-[1-(4-morpholin-4-ylcyclohexyl)-3-pyrazin-2-ylpyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-oxazole-4-carboxamide |
| SMILES | CCOC1CCC(n2cc(NC(=O)c3coc(-c4cn[nH]c4)n3)c(-c3nc(C(F)(F)F)ccc3F)n2)CC1.CCOC1CCC(n2cc(NC(=O)c3coc(-c4cn[nH]c4F)n3)c(-c3cnccn3)n2)CC1.O=C(Nc1cn(C2CC(N3CCOCC3)C2)nc1-c1cnccn1)c1coc(-c2cn[nH]c2)n1.O=C(Nc1cn(C2CCC(N3CCOCC3)CC2)nc1-c1cnccn1)c1coc(-c2cn[nH]c2)n1 |
| InChI | InChI=1S/C24H23F4N7O3.C24H27N9O3.C22H23FN8O3.C22H23N9O3/c1-2-37-15-5-3-14(4-6-15)35-11-17(21(34-35)20-16(25)7-8-19(33-20)24(26,27)28)31-22(36)18-12-38-23(32-18)13-9-29-30-10-13;34-23(21-15-36-24(30-21)16-11-27-28-12-16)29-20-14-33(31-22(20)19-13-25-5-6-26-19)18-3-1-17(2-4-18)32-7-9-35-10-8-32;1-2-33-14-5-3-13(4-6-14)31-11-17(19(30-31)16-10-24-7-8-25-16)27-21(32)18-12-34-22(28-18)15-9-26-29-20(15)23;32-21(19-13-34-22(28-19)14-9-25-26-10-14)27-18-12-31(29-20(18)17-11-23-1-2-24-17)16-7-15(8-16)30-3-5-33-6-4-30/h7-12,14-15H,2-6H2,1H3,(H,29,30)(H,31,36);5-6,11-15,17-18H,1-4,7-10H2,(H,27,28)(H,29,34);7-14H,2-6H2,1H3,(H,26,29)(H,27,32);1-2,9-13,15-16H,3-8H2,(H,25,26)(H,27,32) |
| InChIKey | IDWUXTAJJMIEKV-UHFFFAOYSA-N |
| XLogP | 13.68 |
| TPSA | 540.15 Ų |
| H-Bond Donors | 8 |
| H-Bond Acceptors | 37 |
| Rotatable Bonds | 26 |
| Heavy Atoms | 142 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1950.99 |
| LogP ≤ 5 | 13.68 |
| H-Bond Donors ≤ 5 | 8 |
| H-Bond Acceptors ≤ 10 | 37 |
Frequently Asked Questions
What is the IUPAC name of N-[1-(4-ethoxycyclohexyl)-3-[3-fluoro-6-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-oxazole-4-carboxamide;N-[1-(4-ethoxycyclohexyl)-3-pyrazin-2-ylpyrazol-4-yl]-2-(5-fluoro-1H-pyrazol-4-yl)-1,3-oxazole-4-carboxamide;N-[1-(3-morpholin-4-ylcyclobutyl)-3-pyrazin-2-ylpyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-oxazole-4-carboxamide;N-[1-(4-morpholin-4-ylcyclohexyl)-3-pyrazin-2-ylpyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-oxazole-4-carboxamide?
The IUPAC name of N-[1-(4-ethoxycyclohexyl)-3-[3-fluoro-6-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-oxazole-4-carboxamide;N-[1-(4-ethoxycyclohexyl)-3-pyrazin-2-ylpyrazol-4-yl]-2-(5-fluoro-1H-pyrazol-4-yl)-1,3-oxazole-4-carboxamide;N-[1-(3-morpholin-4-ylcyclobutyl)-3-pyrazin-2-ylpyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-oxazole-4-carboxamide;N-[1-(4-morpholin-4-ylcyclohexyl)-3-pyrazin-2-ylpyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-oxazole-4-carboxamide (CID 158670498) is N-[1-(4-ethoxycyclohexyl)-3-[3-fluoro-6-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-oxazole-4-carboxamide;N-[1-(4-ethoxycyclohexyl)-3-pyrazin-2-ylpyrazol-4-yl]-2-(5-fluoro-1H-pyrazol-4-yl)-1,3-oxazole-4-carboxamide;N-[1-(3-morpholin-4-ylcyclobutyl)-3-pyrazin-2-ylpyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-oxazole-4-carboxamide;N-[1-(4-morpholin-4-ylcyclohexyl)-3-pyrazin-2-ylpyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-oxazole-4-carboxamide.
What is the SMILES notation for N-[1-(4-ethoxycyclohexyl)-3-[3-fluoro-6-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-oxazole-4-carboxamide;N-[1-(4-ethoxycyclohexyl)-3-pyrazin-2-ylpyrazol-4-yl]-2-(5-fluoro-1H-pyrazol-4-yl)-1,3-oxazole-4-carboxamide;N-[1-(3-morpholin-4-ylcyclobutyl)-3-pyrazin-2-ylpyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-oxazole-4-carboxamide;N-[1-(4-morpholin-4-ylcyclohexyl)-3-pyrazin-2-ylpyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-oxazole-4-carboxamide?
The canonical SMILES for N-[1-(4-ethoxycyclohexyl)-3-[3-fluoro-6-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-oxazole-4-carboxamide;N-[1-(4-ethoxycyclohexyl)-3-pyrazin-2-ylpyrazol-4-yl]-2-(5-fluoro-1H-pyrazol-4-yl)-1,3-oxazole-4-carboxamide;N-[1-(3-morpholin-4-ylcyclobutyl)-3-pyrazin-2-ylpyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-oxazole-4-carboxamide;N-[1-(4-morpholin-4-ylcyclohexyl)-3-pyrazin-2-ylpyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-oxazole-4-carboxamide is CCOC1CCC(n2cc(NC(=O)c3coc(-c4cn[nH]c4)n3)c(-c3nc(C(F)(F)F)ccc3F)n2)CC1.CCOC1CCC(n2cc(NC(=O)c3coc(-c4cn[nH]c4F)n3)c(-c3cnccn3)n2)CC1.O=C(Nc1cn(C2CC(N3CCOCC3)C2)nc1-c1cnccn1)c1coc(-c2cn[nH]c2)n1.O=C(Nc1cn(C2CCC(N3CCOCC3)CC2)nc1-c1cnccn1)c1coc(-c2cn[nH]c2)n1.
What is the InChIKey of N-[1-(4-ethoxycyclohexyl)-3-[3-fluoro-6-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-oxazole-4-carboxamide;N-[1-(4-ethoxycyclohexyl)-3-pyrazin-2-ylpyrazol-4-yl]-2-(5-fluoro-1H-pyrazol-4-yl)-1,3-oxazole-4-carboxamide;N-[1-(3-morpholin-4-ylcyclobutyl)-3-pyrazin-2-ylpyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-oxazole-4-carboxamide;N-[1-(4-morpholin-4-ylcyclohexyl)-3-pyrazin-2-ylpyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-oxazole-4-carboxamide?
The InChIKey is IDWUXTAJJMIEKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F4N7O3.C24H27N9O3.C22H23FN8O3.C22H23N9O3/c1-2-37-15-5-3-14(4-6-15)35-11-17(21(34-35)20-16(25)7-8-19(33-20)24(26,27)28)31-22(36)18-12-38-23(32-18)13-9-29-30-10-13;34-23(21-15-36-24(30-21)16-11-27-28-12-16)29-20-14-33(31-22(20)19-13-25-5-6-26-19)18-3-1-17(2-4-18)32-7-9-35-10-8-32;1-2-33-14-5-3-13(4-6-14)31-11-17(19(30-31)16-10-24-7-8-25-16)27-21(32)18-12-34-22(28-18)15-9-26-29-20(15)23;32-21(19-13-34-22(28-19)14-9-25-26-10-14)27-18-12-31(29-20(18)17-11-23-1-2-24-17)16-7-15(8-16)30-3-5-33-6-4-30/h7-12,14-15H,2-6H2,1H3,(H,29,30)(H,31,36);5-6,11-15,17-18H,1-4,7-10H2,(H,27,28)(H,29,34);7-14H,2-6H2,1H3,(H,26,29)(H,27,32);1-2,9-13,15-16H,3-8H2,(H,25,26)(H,27,32).
What are the key properties of N-[1-(4-ethoxycyclohexyl)-3-[3-fluoro-6-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-oxazole-4-carboxamide;N-[1-(4-ethoxycyclohexyl)-3-pyrazin-2-ylpyrazol-4-yl]-2-(5-fluoro-1H-pyrazol-4-yl)-1,3-oxazole-4-carboxamide;N-[1-(3-morpholin-4-ylcyclobutyl)-3-pyrazin-2-ylpyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-oxazole-4-carboxamide;N-[1-(4-morpholin-4-ylcyclohexyl)-3-pyrazin-2-ylpyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-oxazole-4-carboxamide?
N-[1-(4-ethoxycyclohexyl)-3-[3-fluoro-6-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-oxazole-4-carboxamide;N-[1-(4-ethoxycyclohexyl)-3-pyrazin-2-ylpyrazol-4-yl]-2-(5-fluoro-1H-pyrazol-4-yl)-1,3-oxazole-4-carboxamide;N-[1-(3-morpholin-4-ylcyclobutyl)-3-pyrazin-2-ylpyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-oxazole-4-carboxamide;N-[1-(4-morpholin-4-ylcyclohexyl)-3-pyrazin-2-ylpyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-oxazole-4-carboxamide has a molecular weight of 1950.99 g/mol, XLogP of 13.68, 26 rotatable bonds, 8 hydrogen bond donors, and 37 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-ethoxycyclohexyl)-3-[3-fluoro-6-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-oxazole-4-carboxamide;N-[1-(4-ethoxycyclohexyl)-3-pyrazin-2-ylpyrazol-4-yl]-2-(5-fluoro-1H-pyrazol-4-yl)-1,3-oxazole-4-carboxamide;N-[1-(3-morpholin-4-ylcyclobutyl)-3-pyrazin-2-ylpyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-oxazole-4-carboxamide;N-[1-(4-morpholin-4-ylcyclohexyl)-3-pyrazin-2-ylpyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 158670498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 158670498 — identifiers, structure, computed properties (public domain)
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