About [(2S)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-(2-fluoro-6-pyridin-2-ylphenyl)methanone
[(2S)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-(2-fluoro-6-pyridin-2-ylphenyl)methanone (PubChem CID 118128208) has the molecular formula C25H22ClFN4O
and a molecular weight of 448.93 g/mol. Its IUPAC name is [(2S)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-(2-fluoro-6-pyridin-2-ylphenyl)methanone.
Molecular Properties
| Compound Name | [(2S)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-(2-fluoro-6-pyridin-2-ylphenyl)methanone |
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| PubChem CID | 118128208 |
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| Molecular Formula | C25H22ClFN4O |
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| Molecular Weight | 448.93 g/mol |
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| Exact Mass | 448.15 |
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| IUPAC Name | [(2S)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-(2-fluoro-6-pyridin-2-ylphenyl)methanone |
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| SMILES | Cc1c(Cl)ccc2[nH]c([C@]3(C)CCCN3C(=O)c3c(F)cccc3-c3ccccn3)nc12 |
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| InChI | InChI=1S/C25H22ClFN4O/c1-15-17(26)10-11-20-22(15)30-24(29-20)25(2)12-6-14-31(25)23(32)21-16(7-5-8-18(21)27)19-9-3-4-13-28-19/h3-5,7-11,13H,6,12,14H2,1-2H3,(H,29,30)/t25-/m0/s1 |
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| InChIKey | JGPPTWMAUDXPKB-VWLOTQADSA-N |
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| XLogP | 5.88 |
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| TPSA | 61.88 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 3 |
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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 | 448.93 |
| LogP ≤ 5 | 5.88 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 3 |
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Frequently Asked Questions
What is the IUPAC name of [(2S)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-(2-fluoro-6-pyridin-2-ylphenyl)methanone?
The IUPAC name of [(2S)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-(2-fluoro-6-pyridin-2-ylphenyl)methanone (CID 118128208) is [(2S)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-(2-fluoro-6-pyridin-2-ylphenyl)methanone.
What is the SMILES notation for [(2S)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-(2-fluoro-6-pyridin-2-ylphenyl)methanone?
The canonical SMILES for [(2S)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-(2-fluoro-6-pyridin-2-ylphenyl)methanone is Cc1c(Cl)ccc2[nH]c([C@]3(C)CCCN3C(=O)c3c(F)cccc3-c3ccccn3)nc12.
What is the InChIKey of [(2S)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-(2-fluoro-6-pyridin-2-ylphenyl)methanone?
The InChIKey is JGPPTWMAUDXPKB-VWLOTQADSA-N. The full InChI is InChI=1S/C25H22ClFN4O/c1-15-17(26)10-11-20-22(15)30-24(29-20)25(2)12-6-14-31(25)23(32)21-16(7-5-8-18(21)27)19-9-3-4-13-28-19/h3-5,7-11,13H,6,12,14H2,1-2H3,(H,29,30)/t25-/m0/s1.
What are the key properties of [(2S)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-(2-fluoro-6-pyridin-2-ylphenyl)methanone?
[(2S)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-(2-fluoro-6-pyridin-2-ylphenyl)methanone has a molecular weight of 448.93 g/mol, XLogP of 5.88, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-(2-fluoro-6-pyridin-2-ylphenyl)methanone is sourced from PubChem (CID 118128208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).