About [(2S)-2-(5-bromo-6-fluoro-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[2-fluoro-3-methyl-6-(triazol-2-yl)phenyl]methanone
[(2S)-2-(5-bromo-6-fluoro-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[2-fluoro-3-methyl-6-(triazol-2-yl)phenyl]methanone (PubChem CID 118127870) has the molecular formula C22H19BrF2N6O
and a molecular weight of 501.34 g/mol. Its IUPAC name is [(2S)-2-(5-bromo-6-fluoro-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[2-fluoro-3-methyl-6-(triazol-2-yl)phenyl]methanone.
Molecular Properties
| Compound Name | [(2S)-2-(5-bromo-6-fluoro-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[2-fluoro-3-methyl-6-(triazol-2-yl)phenyl]methanone |
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| PubChem CID | 118127870 |
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| Molecular Formula | C22H19BrF2N6O |
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| Molecular Weight | 501.34 g/mol |
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| Exact Mass | 500.08 |
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| IUPAC Name | [(2S)-2-(5-bromo-6-fluoro-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[2-fluoro-3-methyl-6-(triazol-2-yl)phenyl]methanone |
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| SMILES | Cc1ccc(-n2nccn2)c(C(=O)N2CCC[C@@]2(C)c2nc3cc(Br)c(F)cc3[nH]2)c1F |
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| InChI | InChI=1S/C22H19BrF2N6O/c1-12-4-5-17(31-26-7-8-27-31)18(19(12)25)20(32)30-9-3-6-22(30,2)21-28-15-10-13(23)14(24)11-16(15)29-21/h4-5,7-8,10-11H,3,6,9H2,1-2H3,(H,28,29)/t22-/m0/s1 |
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| InChIKey | CMOWYCBMGGAOQC-QFIPXVFZSA-N |
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| XLogP | 4.64 |
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| TPSA | 79.70 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 3 |
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| Heavy Atoms | 32 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 501.34 |
| LogP ≤ 5 | 4.64 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 5 |
Analyze [(2S)-2-(5-bromo-6-fluoro-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[2-fluoro-3-methyl-6-(triazol-2-yl)phenyl]methanone with MolForge
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Frequently Asked Questions
What is the IUPAC name of [(2S)-2-(5-bromo-6-fluoro-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[2-fluoro-3-methyl-6-(triazol-2-yl)phenyl]methanone?
The IUPAC name of [(2S)-2-(5-bromo-6-fluoro-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[2-fluoro-3-methyl-6-(triazol-2-yl)phenyl]methanone (CID 118127870) is [(2S)-2-(5-bromo-6-fluoro-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[2-fluoro-3-methyl-6-(triazol-2-yl)phenyl]methanone.
What is the SMILES notation for [(2S)-2-(5-bromo-6-fluoro-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[2-fluoro-3-methyl-6-(triazol-2-yl)phenyl]methanone?
The canonical SMILES for [(2S)-2-(5-bromo-6-fluoro-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[2-fluoro-3-methyl-6-(triazol-2-yl)phenyl]methanone is Cc1ccc(-n2nccn2)c(C(=O)N2CCC[C@@]2(C)c2nc3cc(Br)c(F)cc3[nH]2)c1F.
What is the InChIKey of [(2S)-2-(5-bromo-6-fluoro-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[2-fluoro-3-methyl-6-(triazol-2-yl)phenyl]methanone?
The InChIKey is CMOWYCBMGGAOQC-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H19BrF2N6O/c1-12-4-5-17(31-26-7-8-27-31)18(19(12)25)20(32)30-9-3-6-22(30,2)21-28-15-10-13(23)14(24)11-16(15)29-21/h4-5,7-8,10-11H,3,6,9H2,1-2H3,(H,28,29)/t22-/m0/s1.
What are the key properties of [(2S)-2-(5-bromo-6-fluoro-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[2-fluoro-3-methyl-6-(triazol-2-yl)phenyl]methanone?
[(2S)-2-(5-bromo-6-fluoro-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[2-fluoro-3-methyl-6-(triazol-2-yl)phenyl]methanone has a molecular weight of 501.34 g/mol, XLogP of 4.64, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-(5-bromo-6-fluoro-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[2-fluoro-3-methyl-6-(triazol-2-yl)phenyl]methanone is sourced from PubChem (CID 118127870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).