About [(2S,3S)-1-[2-[5-acetyl-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-5-fluoropyrimidin-4-yl]-3-methylpiperidin-2-yl] formate
[(2S,3S)-1-[2-[5-acetyl-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-5-fluoropyrimidin-4-yl]-3-methylpiperidin-2-yl] formate (PubChem CID 118697555) has the molecular formula C23H23F2N5O3
and a molecular weight of 455.47 g/mol. Its IUPAC name is [(2S,3S)-1-[2-[5-acetyl-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-5-fluoropyrimidin-4-yl]-3-methylpiperidin-2-yl] formate.
Molecular Properties
| Compound Name | [(2S,3S)-1-[2-[5-acetyl-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-5-fluoropyrimidin-4-yl]-3-methylpiperidin-2-yl] formate |
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| PubChem CID | 118697555 |
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| Molecular Formula | C23H23F2N5O3 |
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| Molecular Weight | 455.47 g/mol |
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| Exact Mass | 455.18 |
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| IUPAC Name | [(2S,3S)-1-[2-[5-acetyl-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-5-fluoropyrimidin-4-yl]-3-methylpiperidin-2-yl] formate |
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| SMILES | CC(=O)c1cc(-c2ncc(F)c(N3CCC[C@H](C)[C@@H]3OC=O)n2)nn1Cc1ccccc1F |
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| InChI | InChI=1S/C23H23F2N5O3/c1-14-6-5-9-29(23(14)33-13-31)22-18(25)11-26-21(27-22)19-10-20(15(2)32)30(28-19)12-16-7-3-4-8-17(16)24/h3-4,7-8,10-11,13-14,23H,5-6,9,12H2,1-2H3/t14-,23-/m0/s1 |
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| InChIKey | DMUQDVLSEWZCDN-PSLXWICFSA-N |
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| XLogP | 3.60 |
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| TPSA | 90.21 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 33 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 455.47 |
| LogP ≤ 5 | 3.60 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aldehyde', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [(2S,3S)-1-[2-[5-acetyl-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-5-fluoropyrimidin-4-yl]-3-methylpiperidin-2-yl] formate?
The IUPAC name of [(2S,3S)-1-[2-[5-acetyl-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-5-fluoropyrimidin-4-yl]-3-methylpiperidin-2-yl] formate (CID 118697555) is [(2S,3S)-1-[2-[5-acetyl-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-5-fluoropyrimidin-4-yl]-3-methylpiperidin-2-yl] formate.
What is the SMILES notation for [(2S,3S)-1-[2-[5-acetyl-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-5-fluoropyrimidin-4-yl]-3-methylpiperidin-2-yl] formate?
The canonical SMILES for [(2S,3S)-1-[2-[5-acetyl-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-5-fluoropyrimidin-4-yl]-3-methylpiperidin-2-yl] formate is CC(=O)c1cc(-c2ncc(F)c(N3CCC[C@H](C)[C@@H]3OC=O)n2)nn1Cc1ccccc1F.
What is the InChIKey of [(2S,3S)-1-[2-[5-acetyl-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-5-fluoropyrimidin-4-yl]-3-methylpiperidin-2-yl] formate?
The InChIKey is DMUQDVLSEWZCDN-PSLXWICFSA-N. The full InChI is InChI=1S/C23H23F2N5O3/c1-14-6-5-9-29(23(14)33-13-31)22-18(25)11-26-21(27-22)19-10-20(15(2)32)30(28-19)12-16-7-3-4-8-17(16)24/h3-4,7-8,10-11,13-14,23H,5-6,9,12H2,1-2H3/t14-,23-/m0/s1.
What are the key properties of [(2S,3S)-1-[2-[5-acetyl-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-5-fluoropyrimidin-4-yl]-3-methylpiperidin-2-yl] formate?
[(2S,3S)-1-[2-[5-acetyl-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-5-fluoropyrimidin-4-yl]-3-methylpiperidin-2-yl] formate has a molecular weight of 455.47 g/mol, XLogP of 3.60, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-1-[2-[5-acetyl-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-5-fluoropyrimidin-4-yl]-3-methylpiperidin-2-yl] formate is sourced from PubChem (CID 118697555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).