About [4-[5-amino-6-(4-fluoro-1H-benzimidazol-2-yl)pyrazin-2-yl]-2-fluorophenyl]-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methanone
[4-[5-amino-6-(4-fluoro-1H-benzimidazol-2-yl)pyrazin-2-yl]-2-fluorophenyl]-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methanone (PubChem CID 156907442) has the molecular formula C24H23F2N7O
and a molecular weight of 463.49 g/mol. Its IUPAC name is [4-[5-amino-6-(4-fluoro-1H-benzimidazol-2-yl)pyrazin-2-yl]-2-fluorophenyl]-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methanone.
Molecular Properties
| Compound Name | [4-[5-amino-6-(4-fluoro-1H-benzimidazol-2-yl)pyrazin-2-yl]-2-fluorophenyl]-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methanone |
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| PubChem CID | 156907442 |
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| Molecular Formula | C24H23F2N7O |
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| Molecular Weight | 463.49 g/mol |
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| Exact Mass | 463.19 |
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| IUPAC Name | [4-[5-amino-6-(4-fluoro-1H-benzimidazol-2-yl)pyrazin-2-yl]-2-fluorophenyl]-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methanone |
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| SMILES | CN(C)[C@H]1CCN(C(=O)c2ccc(-c3cnc(N)c(-c4nc5c(F)cccc5[nH]4)n3)cc2F)C1 |
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| InChI | InChI=1S/C24H23F2N7O/c1-32(2)14-8-9-33(12-14)24(34)15-7-6-13(10-17(15)26)19-11-28-22(27)21(29-19)23-30-18-5-3-4-16(25)20(18)31-23/h3-7,10-11,14H,8-9,12H2,1-2H3,(H2,27,28)(H,30,31)/t14-/m0/s1 |
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| InChIKey | KPZKYHMCBINFCL-AWEZNQCLSA-N |
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| XLogP | 3.32 |
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| TPSA | 104.03 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 34 |
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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 | 463.49 |
| LogP ≤ 5 | 3.32 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of [4-[5-amino-6-(4-fluoro-1H-benzimidazol-2-yl)pyrazin-2-yl]-2-fluorophenyl]-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methanone?
The IUPAC name of [4-[5-amino-6-(4-fluoro-1H-benzimidazol-2-yl)pyrazin-2-yl]-2-fluorophenyl]-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methanone (CID 156907442) is [4-[5-amino-6-(4-fluoro-1H-benzimidazol-2-yl)pyrazin-2-yl]-2-fluorophenyl]-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methanone.
What is the SMILES notation for [4-[5-amino-6-(4-fluoro-1H-benzimidazol-2-yl)pyrazin-2-yl]-2-fluorophenyl]-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methanone?
The canonical SMILES for [4-[5-amino-6-(4-fluoro-1H-benzimidazol-2-yl)pyrazin-2-yl]-2-fluorophenyl]-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methanone is CN(C)[C@H]1CCN(C(=O)c2ccc(-c3cnc(N)c(-c4nc5c(F)cccc5[nH]4)n3)cc2F)C1.
What is the InChIKey of [4-[5-amino-6-(4-fluoro-1H-benzimidazol-2-yl)pyrazin-2-yl]-2-fluorophenyl]-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methanone?
The InChIKey is KPZKYHMCBINFCL-AWEZNQCLSA-N. The full InChI is InChI=1S/C24H23F2N7O/c1-32(2)14-8-9-33(12-14)24(34)15-7-6-13(10-17(15)26)19-11-28-22(27)21(29-19)23-30-18-5-3-4-16(25)20(18)31-23/h3-7,10-11,14H,8-9,12H2,1-2H3,(H2,27,28)(H,30,31)/t14-/m0/s1.
What are the key properties of [4-[5-amino-6-(4-fluoro-1H-benzimidazol-2-yl)pyrazin-2-yl]-2-fluorophenyl]-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methanone?
[4-[5-amino-6-(4-fluoro-1H-benzimidazol-2-yl)pyrazin-2-yl]-2-fluorophenyl]-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methanone has a molecular weight of 463.49 g/mol, XLogP of 3.32, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-amino-6-(4-fluoro-1H-benzimidazol-2-yl)pyrazin-2-yl]-2-fluorophenyl]-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 156907442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).