About [(2S,4R)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-4-methoxypyrrolidin-1-yl]-[2-fluoro-3-methyl-6-(triazol-2-yl)phenyl]methanone
[(2S,4R)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-4-methoxypyrrolidin-1-yl]-[2-fluoro-3-methyl-6-(triazol-2-yl)phenyl]methanone (PubChem CID 118127609) has the molecular formula C23H22ClFN6O2
and a molecular weight of 468.92 g/mol. Its IUPAC name is [(2S,4R)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-4-methoxypyrrolidin-1-yl]-[2-fluoro-3-methyl-6-(triazol-2-yl)phenyl]methanone.
Molecular Properties
| Compound Name | [(2S,4R)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-4-methoxypyrrolidin-1-yl]-[2-fluoro-3-methyl-6-(triazol-2-yl)phenyl]methanone |
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| PubChem CID | 118127609 |
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| Molecular Formula | C23H22ClFN6O2 |
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| Molecular Weight | 468.92 g/mol |
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| Exact Mass | 468.15 |
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| IUPAC Name | [(2S,4R)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-4-methoxypyrrolidin-1-yl]-[2-fluoro-3-methyl-6-(triazol-2-yl)phenyl]methanone |
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| SMILES | CO[C@@H]1C[C@@H](c2nc3c(C)c(Cl)ccc3[nH]2)N(C(=O)c2c(-n3nccn3)ccc(C)c2F)C1 |
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| InChI | InChI=1S/C23H22ClFN6O2/c1-12-4-7-17(31-26-8-9-27-31)19(20(12)25)23(32)30-11-14(33-3)10-18(30)22-28-16-6-5-15(24)13(2)21(16)29-22/h4-9,14,18H,10-11H2,1-3H3,(H,28,29)/t14-,18+/m1/s1 |
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| InChIKey | OHDRBNXNNCSTBA-KDOFPFPSSA-N |
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| XLogP | 4.16 |
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| TPSA | 88.93 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 33 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 468.92 |
| LogP ≤ 5 | 4.16 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
Analyze [(2S,4R)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-4-methoxypyrrolidin-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,4R)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-4-methoxypyrrolidin-1-yl]-[2-fluoro-3-methyl-6-(triazol-2-yl)phenyl]methanone?
The IUPAC name of [(2S,4R)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-4-methoxypyrrolidin-1-yl]-[2-fluoro-3-methyl-6-(triazol-2-yl)phenyl]methanone (CID 118127609) is [(2S,4R)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-4-methoxypyrrolidin-1-yl]-[2-fluoro-3-methyl-6-(triazol-2-yl)phenyl]methanone.
What is the SMILES notation for [(2S,4R)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-4-methoxypyrrolidin-1-yl]-[2-fluoro-3-methyl-6-(triazol-2-yl)phenyl]methanone?
The canonical SMILES for [(2S,4R)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-4-methoxypyrrolidin-1-yl]-[2-fluoro-3-methyl-6-(triazol-2-yl)phenyl]methanone is CO[C@@H]1C[C@@H](c2nc3c(C)c(Cl)ccc3[nH]2)N(C(=O)c2c(-n3nccn3)ccc(C)c2F)C1.
What is the InChIKey of [(2S,4R)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-4-methoxypyrrolidin-1-yl]-[2-fluoro-3-methyl-6-(triazol-2-yl)phenyl]methanone?
The InChIKey is OHDRBNXNNCSTBA-KDOFPFPSSA-N. The full InChI is InChI=1S/C23H22ClFN6O2/c1-12-4-7-17(31-26-8-9-27-31)19(20(12)25)23(32)30-11-14(33-3)10-18(30)22-28-16-6-5-15(24)13(2)21(16)29-22/h4-9,14,18H,10-11H2,1-3H3,(H,28,29)/t14-,18+/m1/s1.
What are the key properties of [(2S,4R)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-4-methoxypyrrolidin-1-yl]-[2-fluoro-3-methyl-6-(triazol-2-yl)phenyl]methanone?
[(2S,4R)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-4-methoxypyrrolidin-1-yl]-[2-fluoro-3-methyl-6-(triazol-2-yl)phenyl]methanone has a molecular weight of 468.92 g/mol, XLogP of 4.16, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4R)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-4-methoxypyrrolidin-1-yl]-[2-fluoro-3-methyl-6-(triazol-2-yl)phenyl]methanone is sourced from PubChem (CID 118127609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).