About 1-[5-[5-[(1S)-1-(8-amino-1-chloroimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-6-propan-2-yloxyphenyl]-2-pyridinyl]ethenol
1-[5-[5-[(1S)-1-(8-amino-1-chloroimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-6-propan-2-yloxyphenyl]-2-pyridinyl]ethenol (PubChem CID 158979401) has the molecular formula C24H22Cl2FN5O2
and a molecular weight of 502.38 g/mol. Its IUPAC name is 1-[5-[5-[(1S)-1-(8-amino-1-chloroimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-6-propan-2-yloxyphenyl]-2-pyridinyl]ethenol.
Molecular Properties
| Compound Name | 1-[5-[5-[(1S)-1-(8-amino-1-chloroimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-6-propan-2-yloxyphenyl]-2-pyridinyl]ethenol |
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| PubChem CID | 158979401 |
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| Molecular Formula | C24H22Cl2FN5O2 |
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| Molecular Weight | 502.38 g/mol |
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| Exact Mass | 501.11 |
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| IUPAC Name | 1-[5-[5-[(1S)-1-(8-amino-1-chloroimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-6-propan-2-yloxyphenyl]-2-pyridinyl]ethenol |
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| SMILES | C=C(O)c1ccc(-c2c(F)c(Cl)cc([C@H](C)c3nc(Cl)c4c(N)nccn34)c2OC(C)C)cn1 |
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| InChI | InChI=1S/C24H22Cl2FN5O2/c1-11(2)34-21-15(12(3)24-31-22(26)20-23(28)29-7-8-32(20)24)9-16(25)19(27)18(21)14-5-6-17(13(4)33)30-10-14/h5-12,33H,4H2,1-3H3,(H2,28,29)/t12-/m0/s1 |
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| InChIKey | RYPPKNBIXMNSGH-LBPRGKRZSA-N |
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| XLogP | 6.29 |
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| TPSA | 98.56 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 502.38 |
| LogP ≤ 5 | 6.29 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'} |
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Analyze 1-[5-[5-[(1S)-1-(8-amino-1-chloroimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-6-propan-2-yloxyphenyl]-2-pyridinyl]ethenol with MolForge
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Frequently Asked Questions
What is the IUPAC name of 1-[5-[5-[(1S)-1-(8-amino-1-chloroimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-6-propan-2-yloxyphenyl]-2-pyridinyl]ethenol?
The IUPAC name of 1-[5-[5-[(1S)-1-(8-amino-1-chloroimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-6-propan-2-yloxyphenyl]-2-pyridinyl]ethenol (CID 158979401) is 1-[5-[5-[(1S)-1-(8-amino-1-chloroimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-6-propan-2-yloxyphenyl]-2-pyridinyl]ethenol.
What is the SMILES notation for 1-[5-[5-[(1S)-1-(8-amino-1-chloroimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-6-propan-2-yloxyphenyl]-2-pyridinyl]ethenol?
The canonical SMILES for 1-[5-[5-[(1S)-1-(8-amino-1-chloroimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-6-propan-2-yloxyphenyl]-2-pyridinyl]ethenol is C=C(O)c1ccc(-c2c(F)c(Cl)cc([C@H](C)c3nc(Cl)c4c(N)nccn34)c2OC(C)C)cn1.
What is the InChIKey of 1-[5-[5-[(1S)-1-(8-amino-1-chloroimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-6-propan-2-yloxyphenyl]-2-pyridinyl]ethenol?
The InChIKey is RYPPKNBIXMNSGH-LBPRGKRZSA-N. The full InChI is InChI=1S/C24H22Cl2FN5O2/c1-11(2)34-21-15(12(3)24-31-22(26)20-23(28)29-7-8-32(20)24)9-16(25)19(27)18(21)14-5-6-17(13(4)33)30-10-14/h5-12,33H,4H2,1-3H3,(H2,28,29)/t12-/m0/s1.
What are the key properties of 1-[5-[5-[(1S)-1-(8-amino-1-chloroimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-6-propan-2-yloxyphenyl]-2-pyridinyl]ethenol?
1-[5-[5-[(1S)-1-(8-amino-1-chloroimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-6-propan-2-yloxyphenyl]-2-pyridinyl]ethenol has a molecular weight of 502.38 g/mol, XLogP of 6.29, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[5-[(1S)-1-(8-amino-1-chloroimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-6-propan-2-yloxyphenyl]-2-pyridinyl]ethenol is sourced from PubChem (CID 158979401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).