About 2-[5-[[2-benzyl-3-(9H-fluoren-9-ylmethoxy)-3-oxopropanoyl]amino]-3-pyridin-4-ylpyrazol-1-yl]acetic acid
2-[5-[[2-benzyl-3-(9H-fluoren-9-ylmethoxy)-3-oxopropanoyl]amino]-3-pyridin-4-ylpyrazol-1-yl]acetic acid (PubChem CID 67497625) has the molecular formula C34H28N4O5
and a molecular weight of 572.62 g/mol. Its IUPAC name is 2-[5-[[2-benzyl-3-(9H-fluoren-9-ylmethoxy)-3-oxopropanoyl]amino]-3-pyridin-4-ylpyrazol-1-yl]acetic acid.
Molecular Properties
| Compound Name | 2-[5-[[2-benzyl-3-(9H-fluoren-9-ylmethoxy)-3-oxopropanoyl]amino]-3-pyridin-4-ylpyrazol-1-yl]acetic acid |
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| PubChem CID | 67497625 |
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| Molecular Formula | C34H28N4O5 |
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| Molecular Weight | 572.62 g/mol |
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| Exact Mass | 572.21 |
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| IUPAC Name | 2-[5-[[2-benzyl-3-(9H-fluoren-9-ylmethoxy)-3-oxopropanoyl]amino]-3-pyridin-4-ylpyrazol-1-yl]acetic acid |
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| SMILES | O=C(O)Cn1nc(-c2ccncc2)cc1NC(=O)C(Cc1ccccc1)C(=O)OCC1c2ccccc2-c2ccccc21 |
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| InChI | InChI=1S/C34H28N4O5/c39-32(40)20-38-31(19-30(37-38)23-14-16-35-17-15-23)36-33(41)28(18-22-8-2-1-3-9-22)34(42)43-21-29-26-12-6-4-10-24(26)25-11-5-7-13-27(25)29/h1-17,19,28-29H,18,20-21H2,(H,36,41)(H,39,40) |
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| InChIKey | BOXCFLYDTMWRLG-UHFFFAOYSA-N |
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| XLogP | 5.18 |
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| TPSA | 123.41 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 10 |
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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 | 572.62 |
| LogP ≤ 5 | 5.18 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[5-[[2-benzyl-3-(9H-fluoren-9-ylmethoxy)-3-oxopropanoyl]amino]-3-pyridin-4-ylpyrazol-1-yl]acetic acid?
The IUPAC name of 2-[5-[[2-benzyl-3-(9H-fluoren-9-ylmethoxy)-3-oxopropanoyl]amino]-3-pyridin-4-ylpyrazol-1-yl]acetic acid (CID 67497625) is 2-[5-[[2-benzyl-3-(9H-fluoren-9-ylmethoxy)-3-oxopropanoyl]amino]-3-pyridin-4-ylpyrazol-1-yl]acetic acid.
What is the SMILES notation for 2-[5-[[2-benzyl-3-(9H-fluoren-9-ylmethoxy)-3-oxopropanoyl]amino]-3-pyridin-4-ylpyrazol-1-yl]acetic acid?
The canonical SMILES for 2-[5-[[2-benzyl-3-(9H-fluoren-9-ylmethoxy)-3-oxopropanoyl]amino]-3-pyridin-4-ylpyrazol-1-yl]acetic acid is O=C(O)Cn1nc(-c2ccncc2)cc1NC(=O)C(Cc1ccccc1)C(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 2-[5-[[2-benzyl-3-(9H-fluoren-9-ylmethoxy)-3-oxopropanoyl]amino]-3-pyridin-4-ylpyrazol-1-yl]acetic acid?
The InChIKey is BOXCFLYDTMWRLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H28N4O5/c39-32(40)20-38-31(19-30(37-38)23-14-16-35-17-15-23)36-33(41)28(18-22-8-2-1-3-9-22)34(42)43-21-29-26-12-6-4-10-24(26)25-11-5-7-13-27(25)29/h1-17,19,28-29H,18,20-21H2,(H,36,41)(H,39,40).
What are the key properties of 2-[5-[[2-benzyl-3-(9H-fluoren-9-ylmethoxy)-3-oxopropanoyl]amino]-3-pyridin-4-ylpyrazol-1-yl]acetic acid?
2-[5-[[2-benzyl-3-(9H-fluoren-9-ylmethoxy)-3-oxopropanoyl]amino]-3-pyridin-4-ylpyrazol-1-yl]acetic acid has a molecular weight of 572.62 g/mol, XLogP of 5.18, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[2-benzyl-3-(9H-fluoren-9-ylmethoxy)-3-oxopropanoyl]amino]-3-pyridin-4-ylpyrazol-1-yl]acetic acid is sourced from PubChem (CID 67497625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).