About 3-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonyl-5-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine
3-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonyl-5-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine (PubChem CID 71818268) has the molecular formula C28H23FN6O2S
and a molecular weight of 526.60 g/mol. Its IUPAC name is 3-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonyl-5-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine.
Molecular Properties
| Compound Name | 3-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonyl-5-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine |
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| PubChem CID | 71818268 |
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| Molecular Formula | C28H23FN6O2S |
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| Molecular Weight | 526.60 g/mol |
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| Exact Mass | 526.16 |
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| IUPAC Name | 3-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonyl-5-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine |
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| SMILES | Cc1ccc(S(=O)(=O)n2cc(-c3cnn(Cc4ccccc4F)c3)c3cc(-c4cnn(C)c4)cnc32)cc1 |
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| InChI | InChI=1S/C28H23FN6O2S/c1-19-7-9-24(10-8-19)38(36,37)35-18-26(23-14-32-34(17-23)16-20-5-3-4-6-27(20)29)25-11-21(12-30-28(25)35)22-13-31-33(2)15-22/h3-15,17-18H,16H2,1-2H3 |
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| InChIKey | BXXCXCIYKBYURD-UHFFFAOYSA-N |
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| XLogP | 5.03 |
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| TPSA | 87.60 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 526.60 |
| LogP ≤ 5 | 5.03 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of 3-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonyl-5-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine?
The IUPAC name of 3-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonyl-5-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine (CID 71818268) is 3-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonyl-5-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 3-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonyl-5-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine?
The canonical SMILES for 3-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonyl-5-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine is Cc1ccc(S(=O)(=O)n2cc(-c3cnn(Cc4ccccc4F)c3)c3cc(-c4cnn(C)c4)cnc32)cc1.
What is the InChIKey of 3-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonyl-5-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine?
The InChIKey is BXXCXCIYKBYURD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23FN6O2S/c1-19-7-9-24(10-8-19)38(36,37)35-18-26(23-14-32-34(17-23)16-20-5-3-4-6-27(20)29)25-11-21(12-30-28(25)35)22-13-31-33(2)15-22/h3-15,17-18H,16H2,1-2H3.
What are the key properties of 3-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonyl-5-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine?
3-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonyl-5-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine has a molecular weight of 526.60 g/mol, XLogP of 5.03, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonyl-5-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 71818268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).