About 2-[4-[5-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]piperazin-1-yl]acetonitrile
2-[4-[5-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]piperazin-1-yl]acetonitrile (PubChem CID 90031508) has the molecular formula C35H31FN8O2S
and a molecular weight of 646.75 g/mol. Its IUPAC name is 2-[4-[5-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]piperazin-1-yl]acetonitrile.
Molecular Properties
| Compound Name | 2-[4-[5-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]piperazin-1-yl]acetonitrile |
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| PubChem CID | 90031508 |
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| Molecular Formula | C35H31FN8O2S |
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| Molecular Weight | 646.75 g/mol |
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| Exact Mass | 646.23 |
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| IUPAC Name | 2-[4-[5-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]piperazin-1-yl]acetonitrile |
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| SMILES | Cc1ccc(S(=O)(=O)n2cc(-c3cnn(Cc4cccc(F)c4)c3)c3cc(-c4ccc(N5CCN(CC#N)CC5)nc4)cnc32)cc1 |
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| InChI | InChI=1S/C35H31FN8O2S/c1-25-5-8-31(9-6-25)47(45,46)44-24-33(29-21-40-43(23-29)22-26-3-2-4-30(36)17-26)32-18-28(20-39-35(32)44)27-7-10-34(38-19-27)42-15-13-41(12-11-37)14-16-42/h2-10,17-21,23-24H,12-16,22H2,1H3 |
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| InChIKey | MVENANVMRQQHAW-UHFFFAOYSA-N |
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| XLogP | 5.34 |
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| TPSA | 112.94 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 47 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 646.75 |
| LogP ≤ 5 | 5.34 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 10 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'cyanamide', 'substructure': 'N/A'} |
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Analyze 2-[4-[5-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]piperazin-1-yl]acetonitrile with MolForge
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Frequently Asked Questions
What is the IUPAC name of 2-[4-[5-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]piperazin-1-yl]acetonitrile?
The IUPAC name of 2-[4-[5-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]piperazin-1-yl]acetonitrile (CID 90031508) is 2-[4-[5-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]piperazin-1-yl]acetonitrile.
What is the SMILES notation for 2-[4-[5-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]piperazin-1-yl]acetonitrile?
The canonical SMILES for 2-[4-[5-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]piperazin-1-yl]acetonitrile is Cc1ccc(S(=O)(=O)n2cc(-c3cnn(Cc4cccc(F)c4)c3)c3cc(-c4ccc(N5CCN(CC#N)CC5)nc4)cnc32)cc1.
What is the InChIKey of 2-[4-[5-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]piperazin-1-yl]acetonitrile?
The InChIKey is MVENANVMRQQHAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H31FN8O2S/c1-25-5-8-31(9-6-25)47(45,46)44-24-33(29-21-40-43(23-29)22-26-3-2-4-30(36)17-26)32-18-28(20-39-35(32)44)27-7-10-34(38-19-27)42-15-13-41(12-11-37)14-16-42/h2-10,17-21,23-24H,12-16,22H2,1H3.
What are the key properties of 2-[4-[5-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]piperazin-1-yl]acetonitrile?
2-[4-[5-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]piperazin-1-yl]acetonitrile has a molecular weight of 646.75 g/mol, XLogP of 5.34, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]piperazin-1-yl]acetonitrile is sourced from PubChem (CID 90031508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).