About [2-tert-butyl-4-[[5-(2-fluorophenyl)-1-(4-phenylphenyl)pyrazol-4-yl]methylamino]piperidin-1-yl] hydrogen carbonate
[2-tert-butyl-4-[[5-(2-fluorophenyl)-1-(4-phenylphenyl)pyrazol-4-yl]methylamino]piperidin-1-yl] hydrogen carbonate (PubChem CID 91257755) has the molecular formula C32H35FN4O3
and a molecular weight of 542.66 g/mol. Its IUPAC name is [2-tert-butyl-4-[[5-(2-fluorophenyl)-1-(4-phenylphenyl)pyrazol-4-yl]methylamino]piperidin-1-yl] hydrogen carbonate.
Molecular Properties
| Compound Name | [2-tert-butyl-4-[[5-(2-fluorophenyl)-1-(4-phenylphenyl)pyrazol-4-yl]methylamino]piperidin-1-yl] hydrogen carbonate |
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| PubChem CID | 91257755 |
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| Molecular Formula | C32H35FN4O3 |
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| Molecular Weight | 542.66 g/mol |
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| Exact Mass | 542.27 |
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| IUPAC Name | [2-tert-butyl-4-[[5-(2-fluorophenyl)-1-(4-phenylphenyl)pyrazol-4-yl]methylamino]piperidin-1-yl] hydrogen carbonate |
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| SMILES | CC(C)(C)C1CC(NCc2cnn(-c3ccc(-c4ccccc4)cc3)c2-c2ccccc2F)CCN1OC(=O)O |
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| InChI | InChI=1S/C32H35FN4O3/c1-32(2,3)29-19-25(17-18-36(29)40-31(38)39)34-20-24-21-35-37(30(24)27-11-7-8-12-28(27)33)26-15-13-23(14-16-26)22-9-5-4-6-10-22/h4-16,21,25,29,34H,17-20H2,1-3H3,(H,38,39) |
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| InChIKey | VRRULJVGTUHOFY-UHFFFAOYSA-N |
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| XLogP | 6.92 |
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| TPSA | 79.62 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 542.66 |
| LogP ≤ 5 | 6.92 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of [2-tert-butyl-4-[[5-(2-fluorophenyl)-1-(4-phenylphenyl)pyrazol-4-yl]methylamino]piperidin-1-yl] hydrogen carbonate?
The IUPAC name of [2-tert-butyl-4-[[5-(2-fluorophenyl)-1-(4-phenylphenyl)pyrazol-4-yl]methylamino]piperidin-1-yl] hydrogen carbonate (CID 91257755) is [2-tert-butyl-4-[[5-(2-fluorophenyl)-1-(4-phenylphenyl)pyrazol-4-yl]methylamino]piperidin-1-yl] hydrogen carbonate.
What is the SMILES notation for [2-tert-butyl-4-[[5-(2-fluorophenyl)-1-(4-phenylphenyl)pyrazol-4-yl]methylamino]piperidin-1-yl] hydrogen carbonate?
The canonical SMILES for [2-tert-butyl-4-[[5-(2-fluorophenyl)-1-(4-phenylphenyl)pyrazol-4-yl]methylamino]piperidin-1-yl] hydrogen carbonate is CC(C)(C)C1CC(NCc2cnn(-c3ccc(-c4ccccc4)cc3)c2-c2ccccc2F)CCN1OC(=O)O.
What is the InChIKey of [2-tert-butyl-4-[[5-(2-fluorophenyl)-1-(4-phenylphenyl)pyrazol-4-yl]methylamino]piperidin-1-yl] hydrogen carbonate?
The InChIKey is VRRULJVGTUHOFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35FN4O3/c1-32(2,3)29-19-25(17-18-36(29)40-31(38)39)34-20-24-21-35-37(30(24)27-11-7-8-12-28(27)33)26-15-13-23(14-16-26)22-9-5-4-6-10-22/h4-16,21,25,29,34H,17-20H2,1-3H3,(H,38,39).
What are the key properties of [2-tert-butyl-4-[[5-(2-fluorophenyl)-1-(4-phenylphenyl)pyrazol-4-yl]methylamino]piperidin-1-yl] hydrogen carbonate?
[2-tert-butyl-4-[[5-(2-fluorophenyl)-1-(4-phenylphenyl)pyrazol-4-yl]methylamino]piperidin-1-yl] hydrogen carbonate has a molecular weight of 542.66 g/mol, XLogP of 6.92, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-tert-butyl-4-[[5-(2-fluorophenyl)-1-(4-phenylphenyl)pyrazol-4-yl]methylamino]piperidin-1-yl] hydrogen carbonate is sourced from PubChem (CID 91257755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).