About 3-[[4-(1H-benzimidazol-2-ylmethoxy)-2-chloro-5-fluorophenyl]methyl]-5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine
3-[[4-(1H-benzimidazol-2-ylmethoxy)-2-chloro-5-fluorophenyl]methyl]-5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine (PubChem CID 24956295) has the molecular formula C26H20ClFN6O
and a molecular weight of 486.94 g/mol. Its IUPAC name is 3-[[4-(1H-benzimidazol-2-ylmethoxy)-2-chloro-5-fluorophenyl]methyl]-5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine.
Molecular Properties
| Compound Name | 3-[[4-(1H-benzimidazol-2-ylmethoxy)-2-chloro-5-fluorophenyl]methyl]-5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine |
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| PubChem CID | 24956295 |
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| Molecular Formula | C26H20ClFN6O |
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| Molecular Weight | 486.94 g/mol |
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| Exact Mass | 486.14 |
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| IUPAC Name | 3-[[4-(1H-benzimidazol-2-ylmethoxy)-2-chloro-5-fluorophenyl]methyl]-5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine |
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| SMILES | Cn1cc(-c2cnc3[nH]cc(Cc4cc(F)c(OCc5nc6ccccc6[nH]5)cc4Cl)c3c2)cn1 |
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| InChI | InChI=1S/C26H20ClFN6O/c1-34-13-18(12-31-34)16-7-19-17(11-30-26(19)29-10-16)6-15-8-21(28)24(9-20(15)27)35-14-25-32-22-4-2-3-5-23(22)33-25/h2-5,7-13H,6,14H2,1H3,(H,29,30)(H,32,33) |
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| InChIKey | RCTWUPQMPJEKLV-UHFFFAOYSA-N |
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| XLogP | 5.80 |
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| TPSA | 84.41 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 486.94 |
| LogP ≤ 5 | 5.80 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
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Frequently Asked Questions
What is the IUPAC name of 3-[[4-(1H-benzimidazol-2-ylmethoxy)-2-chloro-5-fluorophenyl]methyl]-5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine?
The IUPAC name of 3-[[4-(1H-benzimidazol-2-ylmethoxy)-2-chloro-5-fluorophenyl]methyl]-5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine (CID 24956295) is 3-[[4-(1H-benzimidazol-2-ylmethoxy)-2-chloro-5-fluorophenyl]methyl]-5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 3-[[4-(1H-benzimidazol-2-ylmethoxy)-2-chloro-5-fluorophenyl]methyl]-5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine?
The canonical SMILES for 3-[[4-(1H-benzimidazol-2-ylmethoxy)-2-chloro-5-fluorophenyl]methyl]-5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine is Cn1cc(-c2cnc3[nH]cc(Cc4cc(F)c(OCc5nc6ccccc6[nH]5)cc4Cl)c3c2)cn1.
What is the InChIKey of 3-[[4-(1H-benzimidazol-2-ylmethoxy)-2-chloro-5-fluorophenyl]methyl]-5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine?
The InChIKey is RCTWUPQMPJEKLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20ClFN6O/c1-34-13-18(12-31-34)16-7-19-17(11-30-26(19)29-10-16)6-15-8-21(28)24(9-20(15)27)35-14-25-32-22-4-2-3-5-23(22)33-25/h2-5,7-13H,6,14H2,1H3,(H,29,30)(H,32,33).
What are the key properties of 3-[[4-(1H-benzimidazol-2-ylmethoxy)-2-chloro-5-fluorophenyl]methyl]-5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine?
3-[[4-(1H-benzimidazol-2-ylmethoxy)-2-chloro-5-fluorophenyl]methyl]-5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 486.94 g/mol, XLogP of 5.80, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(1H-benzimidazol-2-ylmethoxy)-2-chloro-5-fluorophenyl]methyl]-5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 24956295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).