About benzyl (2S)-4-[[1-[2-[4-(4-fluorophenoxy)piperidin-1-yl]-3-pyridinyl]pyrazol-3-yl]methyl]-2-methylpiperazine-1-carboxylate
benzyl (2S)-4-[[1-[2-[4-(4-fluorophenoxy)piperidin-1-yl]-3-pyridinyl]pyrazol-3-yl]methyl]-2-methylpiperazine-1-carboxylate (PubChem CID 67247587) has the molecular formula C33H37FN6O3
and a molecular weight of 584.70 g/mol. Its IUPAC name is benzyl (2S)-4-[[1-[2-[4-(4-fluorophenoxy)piperidin-1-yl]-3-pyridinyl]pyrazol-3-yl]methyl]-2-methylpiperazine-1-carboxylate.
Molecular Properties
| Compound Name | benzyl (2S)-4-[[1-[2-[4-(4-fluorophenoxy)piperidin-1-yl]-3-pyridinyl]pyrazol-3-yl]methyl]-2-methylpiperazine-1-carboxylate |
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| PubChem CID | 67247587 |
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| Molecular Formula | C33H37FN6O3 |
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| Molecular Weight | 584.70 g/mol |
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| Exact Mass | 584.29 |
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| IUPAC Name | benzyl (2S)-4-[[1-[2-[4-(4-fluorophenoxy)piperidin-1-yl]-3-pyridinyl]pyrazol-3-yl]methyl]-2-methylpiperazine-1-carboxylate |
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| SMILES | C[C@H]1CN(Cc2ccn(-c3cccnc3N3CCC(Oc4ccc(F)cc4)CC3)n2)CCN1C(=O)OCc1ccccc1 |
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| InChI | InChI=1S/C33H37FN6O3/c1-25-22-37(20-21-39(25)33(41)42-24-26-6-3-2-4-7-26)23-28-13-19-40(36-28)31-8-5-16-35-32(31)38-17-14-30(15-18-38)43-29-11-9-27(34)10-12-29/h2-13,16,19,25,30H,14-15,17-18,20-24H2,1H3/t25-/m0/s1 |
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| InChIKey | TXJNQFXARNXQJH-VWLOTQADSA-N |
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| XLogP | 5.30 |
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| TPSA | 75.96 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 43 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 584.70 |
| LogP ≤ 5 | 5.30 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of benzyl (2S)-4-[[1-[2-[4-(4-fluorophenoxy)piperidin-1-yl]-3-pyridinyl]pyrazol-3-yl]methyl]-2-methylpiperazine-1-carboxylate?
The IUPAC name of benzyl (2S)-4-[[1-[2-[4-(4-fluorophenoxy)piperidin-1-yl]-3-pyridinyl]pyrazol-3-yl]methyl]-2-methylpiperazine-1-carboxylate (CID 67247587) is benzyl (2S)-4-[[1-[2-[4-(4-fluorophenoxy)piperidin-1-yl]-3-pyridinyl]pyrazol-3-yl]methyl]-2-methylpiperazine-1-carboxylate.
What is the SMILES notation for benzyl (2S)-4-[[1-[2-[4-(4-fluorophenoxy)piperidin-1-yl]-3-pyridinyl]pyrazol-3-yl]methyl]-2-methylpiperazine-1-carboxylate?
The canonical SMILES for benzyl (2S)-4-[[1-[2-[4-(4-fluorophenoxy)piperidin-1-yl]-3-pyridinyl]pyrazol-3-yl]methyl]-2-methylpiperazine-1-carboxylate is C[C@H]1CN(Cc2ccn(-c3cccnc3N3CCC(Oc4ccc(F)cc4)CC3)n2)CCN1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-4-[[1-[2-[4-(4-fluorophenoxy)piperidin-1-yl]-3-pyridinyl]pyrazol-3-yl]methyl]-2-methylpiperazine-1-carboxylate?
The InChIKey is TXJNQFXARNXQJH-VWLOTQADSA-N. The full InChI is InChI=1S/C33H37FN6O3/c1-25-22-37(20-21-39(25)33(41)42-24-26-6-3-2-4-7-26)23-28-13-19-40(36-28)31-8-5-16-35-32(31)38-17-14-30(15-18-38)43-29-11-9-27(34)10-12-29/h2-13,16,19,25,30H,14-15,17-18,20-24H2,1H3/t25-/m0/s1.
What are the key properties of benzyl (2S)-4-[[1-[2-[4-(4-fluorophenoxy)piperidin-1-yl]-3-pyridinyl]pyrazol-3-yl]methyl]-2-methylpiperazine-1-carboxylate?
benzyl (2S)-4-[[1-[2-[4-(4-fluorophenoxy)piperidin-1-yl]-3-pyridinyl]pyrazol-3-yl]methyl]-2-methylpiperazine-1-carboxylate has a molecular weight of 584.70 g/mol, XLogP of 5.30, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-4-[[1-[2-[4-(4-fluorophenoxy)piperidin-1-yl]-3-pyridinyl]pyrazol-3-yl]methyl]-2-methylpiperazine-1-carboxylate is sourced from PubChem (CID 67247587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).