About [4-[3-(4-cyano-3-fluorophenyl)-4-(3-fluoro-4-methoxyphenyl)-5-(oxolan-3-yloxy)pyrazol-1-yl]cyclohexyl] carbamate
[4-[3-(4-cyano-3-fluorophenyl)-4-(3-fluoro-4-methoxyphenyl)-5-(oxolan-3-yloxy)pyrazol-1-yl]cyclohexyl] carbamate (PubChem CID 175479181) has the molecular formula C28H28F2N4O5
and a molecular weight of 538.55 g/mol. Its IUPAC name is [4-[3-(4-cyano-3-fluorophenyl)-4-(3-fluoro-4-methoxyphenyl)-5-(oxolan-3-yloxy)pyrazol-1-yl]cyclohexyl] carbamate.
Molecular Properties
| Compound Name | [4-[3-(4-cyano-3-fluorophenyl)-4-(3-fluoro-4-methoxyphenyl)-5-(oxolan-3-yloxy)pyrazol-1-yl]cyclohexyl] carbamate |
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| PubChem CID | 175479181 |
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| Molecular Formula | C28H28F2N4O5 |
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| Molecular Weight | 538.55 g/mol |
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| Exact Mass | 538.20 |
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| IUPAC Name | [4-[3-(4-cyano-3-fluorophenyl)-4-(3-fluoro-4-methoxyphenyl)-5-(oxolan-3-yloxy)pyrazol-1-yl]cyclohexyl] carbamate |
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| SMILES | COc1ccc(-c2c(-c3ccc(C#N)c(F)c3)nn(C3CCC(OC(N)=O)CC3)c2OC2CCOC2)cc1F |
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| InChI | InChI=1S/C28H28F2N4O5/c1-36-24-9-4-16(12-23(24)30)25-26(17-2-3-18(14-31)22(29)13-17)33-34(27(25)38-21-10-11-37-15-21)19-5-7-20(8-6-19)39-28(32)35/h2-4,9,12-13,19-21H,5-8,10-11,15H2,1H3,(H2,32,35) |
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| InChIKey | ZDDOVIZKDQVFQY-UHFFFAOYSA-N |
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| XLogP | 5.12 |
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| TPSA | 121.62 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 538.55 |
| LogP ≤ 5 | 5.12 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of [4-[3-(4-cyano-3-fluorophenyl)-4-(3-fluoro-4-methoxyphenyl)-5-(oxolan-3-yloxy)pyrazol-1-yl]cyclohexyl] carbamate?
The IUPAC name of [4-[3-(4-cyano-3-fluorophenyl)-4-(3-fluoro-4-methoxyphenyl)-5-(oxolan-3-yloxy)pyrazol-1-yl]cyclohexyl] carbamate (CID 175479181) is [4-[3-(4-cyano-3-fluorophenyl)-4-(3-fluoro-4-methoxyphenyl)-5-(oxolan-3-yloxy)pyrazol-1-yl]cyclohexyl] carbamate.
What is the SMILES notation for [4-[3-(4-cyano-3-fluorophenyl)-4-(3-fluoro-4-methoxyphenyl)-5-(oxolan-3-yloxy)pyrazol-1-yl]cyclohexyl] carbamate?
The canonical SMILES for [4-[3-(4-cyano-3-fluorophenyl)-4-(3-fluoro-4-methoxyphenyl)-5-(oxolan-3-yloxy)pyrazol-1-yl]cyclohexyl] carbamate is COc1ccc(-c2c(-c3ccc(C#N)c(F)c3)nn(C3CCC(OC(N)=O)CC3)c2OC2CCOC2)cc1F.
What is the InChIKey of [4-[3-(4-cyano-3-fluorophenyl)-4-(3-fluoro-4-methoxyphenyl)-5-(oxolan-3-yloxy)pyrazol-1-yl]cyclohexyl] carbamate?
The InChIKey is ZDDOVIZKDQVFQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F2N4O5/c1-36-24-9-4-16(12-23(24)30)25-26(17-2-3-18(14-31)22(29)13-17)33-34(27(25)38-21-10-11-37-15-21)19-5-7-20(8-6-19)39-28(32)35/h2-4,9,12-13,19-21H,5-8,10-11,15H2,1H3,(H2,32,35).
What are the key properties of [4-[3-(4-cyano-3-fluorophenyl)-4-(3-fluoro-4-methoxyphenyl)-5-(oxolan-3-yloxy)pyrazol-1-yl]cyclohexyl] carbamate?
[4-[3-(4-cyano-3-fluorophenyl)-4-(3-fluoro-4-methoxyphenyl)-5-(oxolan-3-yloxy)pyrazol-1-yl]cyclohexyl] carbamate has a molecular weight of 538.55 g/mol, XLogP of 5.12, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(4-cyano-3-fluorophenyl)-4-(3-fluoro-4-methoxyphenyl)-5-(oxolan-3-yloxy)pyrazol-1-yl]cyclohexyl] carbamate is sourced from PubChem (CID 175479181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).