About (2S)-2-benzyl-4-[[1-[2-[4-(3-fluorophenoxy)piperidin-1-yl]-3-pyridinyl]pyrazol-3-yl]methyl]-2-methylpiperazine-1-carboxylic acid
(2S)-2-benzyl-4-[[1-[2-[4-(3-fluorophenoxy)piperidin-1-yl]-3-pyridinyl]pyrazol-3-yl]methyl]-2-methylpiperazine-1-carboxylic acid (PubChem CID 67246446) has the molecular formula C33H37FN6O3
and a molecular weight of 584.70 g/mol. Its IUPAC name is (2S)-2-benzyl-4-[[1-[2-[4-(3-fluorophenoxy)piperidin-1-yl]-3-pyridinyl]pyrazol-3-yl]methyl]-2-methylpiperazine-1-carboxylic acid.
Molecular Properties
| Compound Name | (2S)-2-benzyl-4-[[1-[2-[4-(3-fluorophenoxy)piperidin-1-yl]-3-pyridinyl]pyrazol-3-yl]methyl]-2-methylpiperazine-1-carboxylic acid |
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| PubChem CID | 67246446 |
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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 | (2S)-2-benzyl-4-[[1-[2-[4-(3-fluorophenoxy)piperidin-1-yl]-3-pyridinyl]pyrazol-3-yl]methyl]-2-methylpiperazine-1-carboxylic acid |
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| SMILES | C[C@]1(Cc2ccccc2)CN(Cc2ccn(-c3cccnc3N3CCC(Oc4cccc(F)c4)CC3)n2)CCN1C(=O)O |
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| InChI | InChI=1S/C33H37FN6O3/c1-33(22-25-7-3-2-4-8-25)24-37(19-20-39(33)32(41)42)23-27-12-18-40(36-27)30-11-6-15-35-31(30)38-16-13-28(14-17-38)43-29-10-5-9-26(34)21-29/h2-12,15,18,21,28H,13-14,16-17,19-20,22-24H2,1H3,(H,41,42)/t33-/m0/s1 |
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| InChIKey | HZHHSBCNKVWOPK-XIFFEERXSA-N |
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| XLogP | 5.25 |
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| TPSA | 86.96 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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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 |
|---|
| MW ≤ 500 | 584.70 |
| LogP ≤ 5 | 5.25 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of (2S)-2-benzyl-4-[[1-[2-[4-(3-fluorophenoxy)piperidin-1-yl]-3-pyridinyl]pyrazol-3-yl]methyl]-2-methylpiperazine-1-carboxylic acid?
The IUPAC name of (2S)-2-benzyl-4-[[1-[2-[4-(3-fluorophenoxy)piperidin-1-yl]-3-pyridinyl]pyrazol-3-yl]methyl]-2-methylpiperazine-1-carboxylic acid (CID 67246446) is (2S)-2-benzyl-4-[[1-[2-[4-(3-fluorophenoxy)piperidin-1-yl]-3-pyridinyl]pyrazol-3-yl]methyl]-2-methylpiperazine-1-carboxylic acid.
What is the SMILES notation for (2S)-2-benzyl-4-[[1-[2-[4-(3-fluorophenoxy)piperidin-1-yl]-3-pyridinyl]pyrazol-3-yl]methyl]-2-methylpiperazine-1-carboxylic acid?
The canonical SMILES for (2S)-2-benzyl-4-[[1-[2-[4-(3-fluorophenoxy)piperidin-1-yl]-3-pyridinyl]pyrazol-3-yl]methyl]-2-methylpiperazine-1-carboxylic acid is C[C@]1(Cc2ccccc2)CN(Cc2ccn(-c3cccnc3N3CCC(Oc4cccc(F)c4)CC3)n2)CCN1C(=O)O.
What is the InChIKey of (2S)-2-benzyl-4-[[1-[2-[4-(3-fluorophenoxy)piperidin-1-yl]-3-pyridinyl]pyrazol-3-yl]methyl]-2-methylpiperazine-1-carboxylic acid?
The InChIKey is HZHHSBCNKVWOPK-XIFFEERXSA-N. The full InChI is InChI=1S/C33H37FN6O3/c1-33(22-25-7-3-2-4-8-25)24-37(19-20-39(33)32(41)42)23-27-12-18-40(36-27)30-11-6-15-35-31(30)38-16-13-28(14-17-38)43-29-10-5-9-26(34)21-29/h2-12,15,18,21,28H,13-14,16-17,19-20,22-24H2,1H3,(H,41,42)/t33-/m0/s1.
What are the key properties of (2S)-2-benzyl-4-[[1-[2-[4-(3-fluorophenoxy)piperidin-1-yl]-3-pyridinyl]pyrazol-3-yl]methyl]-2-methylpiperazine-1-carboxylic acid?
(2S)-2-benzyl-4-[[1-[2-[4-(3-fluorophenoxy)piperidin-1-yl]-3-pyridinyl]pyrazol-3-yl]methyl]-2-methylpiperazine-1-carboxylic acid has a molecular weight of 584.70 g/mol, XLogP of 5.25, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-benzyl-4-[[1-[2-[4-(3-fluorophenoxy)piperidin-1-yl]-3-pyridinyl]pyrazol-3-yl]methyl]-2-methylpiperazine-1-carboxylic acid is sourced from PubChem (CID 67246446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).