About 1-[4-[1-[diphenyl(phosphanyl)methyl]-5-(1-methylpyrazol-4-yl)indazol-3-yl]-2-pyridinyl]piperidine-4-carboxylic acid
1-[4-[1-[diphenyl(phosphanyl)methyl]-5-(1-methylpyrazol-4-yl)indazol-3-yl]-2-pyridinyl]piperidine-4-carboxylic acid (PubChem CID 90401043) has the molecular formula C35H33N6O2P
and a molecular weight of 600.66 g/mol. Its IUPAC name is 1-[4-[1-[diphenyl(phosphanyl)methyl]-5-(1-methylpyrazol-4-yl)indazol-3-yl]-2-pyridinyl]piperidine-4-carboxylic acid.
Molecular Properties
| Compound Name | 1-[4-[1-[diphenyl(phosphanyl)methyl]-5-(1-methylpyrazol-4-yl)indazol-3-yl]-2-pyridinyl]piperidine-4-carboxylic acid |
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| PubChem CID | 90401043 |
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| Molecular Formula | C35H33N6O2P |
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| Molecular Weight | 600.66 g/mol |
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| Exact Mass | 600.24 |
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| IUPAC Name | 1-[4-[1-[diphenyl(phosphanyl)methyl]-5-(1-methylpyrazol-4-yl)indazol-3-yl]-2-pyridinyl]piperidine-4-carboxylic acid |
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| SMILES | Cn1cc(-c2ccc3c(c2)c(-c2ccnc(N4CCC(C(=O)O)CC4)c2)nn3C(P)(c2ccccc2)c2ccccc2)cn1 |
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| InChI | InChI=1S/C35H33N6O2P/c1-39-23-27(22-37-39)25-12-13-31-30(20-25)33(26-14-17-36-32(21-26)40-18-15-24(16-19-40)34(42)43)38-41(31)35(44,28-8-4-2-5-9-28)29-10-6-3-7-11-29/h2-14,17,20-24H,15-16,18-19,44H2,1H3,(H,42,43) |
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| InChIKey | JKDKPSLHQYZBDK-UHFFFAOYSA-N |
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| XLogP | 6.42 |
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| TPSA | 89.07 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 44 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 600.66 |
| LogP ≤ 5 | 6.42 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'phosphor', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 1-[4-[1-[diphenyl(phosphanyl)methyl]-5-(1-methylpyrazol-4-yl)indazol-3-yl]-2-pyridinyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[4-[1-[diphenyl(phosphanyl)methyl]-5-(1-methylpyrazol-4-yl)indazol-3-yl]-2-pyridinyl]piperidine-4-carboxylic acid (CID 90401043) is 1-[4-[1-[diphenyl(phosphanyl)methyl]-5-(1-methylpyrazol-4-yl)indazol-3-yl]-2-pyridinyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[4-[1-[diphenyl(phosphanyl)methyl]-5-(1-methylpyrazol-4-yl)indazol-3-yl]-2-pyridinyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[4-[1-[diphenyl(phosphanyl)methyl]-5-(1-methylpyrazol-4-yl)indazol-3-yl]-2-pyridinyl]piperidine-4-carboxylic acid is Cn1cc(-c2ccc3c(c2)c(-c2ccnc(N4CCC(C(=O)O)CC4)c2)nn3C(P)(c2ccccc2)c2ccccc2)cn1.
What is the InChIKey of 1-[4-[1-[diphenyl(phosphanyl)methyl]-5-(1-methylpyrazol-4-yl)indazol-3-yl]-2-pyridinyl]piperidine-4-carboxylic acid?
The InChIKey is JKDKPSLHQYZBDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33N6O2P/c1-39-23-27(22-37-39)25-12-13-31-30(20-25)33(26-14-17-36-32(21-26)40-18-15-24(16-19-40)34(42)43)38-41(31)35(44,28-8-4-2-5-9-28)29-10-6-3-7-11-29/h2-14,17,20-24H,15-16,18-19,44H2,1H3,(H,42,43).
What are the key properties of 1-[4-[1-[diphenyl(phosphanyl)methyl]-5-(1-methylpyrazol-4-yl)indazol-3-yl]-2-pyridinyl]piperidine-4-carboxylic acid?
1-[4-[1-[diphenyl(phosphanyl)methyl]-5-(1-methylpyrazol-4-yl)indazol-3-yl]-2-pyridinyl]piperidine-4-carboxylic acid has a molecular weight of 600.66 g/mol, XLogP of 6.42, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[1-[diphenyl(phosphanyl)methyl]-5-(1-methylpyrazol-4-yl)indazol-3-yl]-2-pyridinyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 90401043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).