About [(2S)-2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-methylpyrrolidin-1-yl]-(2-pyrazol-1-ylphenyl)methanone
[(2S)-2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-methylpyrrolidin-1-yl]-(2-pyrazol-1-ylphenyl)methanone (PubChem CID 118127424) has the molecular formula C23H19ClF3N5O
and a molecular weight of 473.89 g/mol. Its IUPAC name is [(2S)-2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-methylpyrrolidin-1-yl]-(2-pyrazol-1-ylphenyl)methanone.
Molecular Properties
| Compound Name | [(2S)-2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-methylpyrrolidin-1-yl]-(2-pyrazol-1-ylphenyl)methanone |
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| PubChem CID | 118127424 |
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| Molecular Formula | C23H19ClF3N5O |
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| Molecular Weight | 473.89 g/mol |
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| Exact Mass | 473.12 |
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| IUPAC Name | [(2S)-2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-methylpyrrolidin-1-yl]-(2-pyrazol-1-ylphenyl)methanone |
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| SMILES | C[C@@]1(c2nc3cc(Cl)c(C(F)(F)F)cc3[nH]2)CCCN1C(=O)c1ccccc1-n1cccn1 |
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| InChI | InChI=1S/C23H19ClF3N5O/c1-22(21-29-17-12-15(23(25,26)27)16(24)13-18(17)30-21)8-4-10-31(22)20(33)14-6-2-3-7-19(14)32-11-5-9-28-32/h2-3,5-7,9,11-13H,4,8,10H2,1H3,(H,29,30)/t22-/m0/s1 |
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| InChIKey | ABECTXIJNHIGAY-QFIPXVFZSA-N |
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| XLogP | 5.57 |
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| TPSA | 66.81 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 3 |
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| Heavy Atoms | 33 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 473.89 |
| LogP ≤ 5 | 5.57 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 4 |
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Frequently Asked Questions
What is the IUPAC name of [(2S)-2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-methylpyrrolidin-1-yl]-(2-pyrazol-1-ylphenyl)methanone?
The IUPAC name of [(2S)-2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-methylpyrrolidin-1-yl]-(2-pyrazol-1-ylphenyl)methanone (CID 118127424) is [(2S)-2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-methylpyrrolidin-1-yl]-(2-pyrazol-1-ylphenyl)methanone.
What is the SMILES notation for [(2S)-2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-methylpyrrolidin-1-yl]-(2-pyrazol-1-ylphenyl)methanone?
The canonical SMILES for [(2S)-2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-methylpyrrolidin-1-yl]-(2-pyrazol-1-ylphenyl)methanone is C[C@@]1(c2nc3cc(Cl)c(C(F)(F)F)cc3[nH]2)CCCN1C(=O)c1ccccc1-n1cccn1.
What is the InChIKey of [(2S)-2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-methylpyrrolidin-1-yl]-(2-pyrazol-1-ylphenyl)methanone?
The InChIKey is ABECTXIJNHIGAY-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H19ClF3N5O/c1-22(21-29-17-12-15(23(25,26)27)16(24)13-18(17)30-21)8-4-10-31(22)20(33)14-6-2-3-7-19(14)32-11-5-9-28-32/h2-3,5-7,9,11-13H,4,8,10H2,1H3,(H,29,30)/t22-/m0/s1.
What are the key properties of [(2S)-2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-methylpyrrolidin-1-yl]-(2-pyrazol-1-ylphenyl)methanone?
[(2S)-2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-methylpyrrolidin-1-yl]-(2-pyrazol-1-ylphenyl)methanone has a molecular weight of 473.89 g/mol, XLogP of 5.57, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-methylpyrrolidin-1-yl]-(2-pyrazol-1-ylphenyl)methanone is sourced from PubChem (CID 118127424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).