About 1-chloro-3-[(1S)-1-[5-chloro-4-fluoro-2-propoxy-3-[6-(trifluoromethyl)-3-pyridinyl]phenyl]ethyl]imidazo[1,5-a]pyrazin-8-amine
1-chloro-3-[(1S)-1-[5-chloro-4-fluoro-2-propoxy-3-[6-(trifluoromethyl)-3-pyridinyl]phenyl]ethyl]imidazo[1,5-a]pyrazin-8-amine (PubChem CID 134600661) has the molecular formula C23H19Cl2F4N5O
and a molecular weight of 528.34 g/mol. Its IUPAC name is 1-chloro-3-[(1S)-1-[5-chloro-4-fluoro-2-propoxy-3-[6-(trifluoromethyl)-3-pyridinyl]phenyl]ethyl]imidazo[1,5-a]pyrazin-8-amine.
Molecular Properties
| Compound Name | 1-chloro-3-[(1S)-1-[5-chloro-4-fluoro-2-propoxy-3-[6-(trifluoromethyl)-3-pyridinyl]phenyl]ethyl]imidazo[1,5-a]pyrazin-8-amine |
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| PubChem CID | 134600661 |
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| Molecular Formula | C23H19Cl2F4N5O |
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| Molecular Weight | 528.34 g/mol |
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| Exact Mass | 527.09 |
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| IUPAC Name | 1-chloro-3-[(1S)-1-[5-chloro-4-fluoro-2-propoxy-3-[6-(trifluoromethyl)-3-pyridinyl]phenyl]ethyl]imidazo[1,5-a]pyrazin-8-amine |
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| SMILES | CCCOc1c([C@H](C)c2nc(Cl)c3c(N)nccn23)cc(Cl)c(F)c1-c1ccc(C(F)(F)F)nc1 |
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| InChI | InChI=1S/C23H19Cl2F4N5O/c1-3-8-35-19-13(11(2)22-33-20(25)18-21(30)31-6-7-34(18)22)9-14(24)17(26)16(19)12-4-5-15(32-10-12)23(27,28)29/h4-7,9-11H,3,8H2,1-2H3,(H2,30,31)/t11-/m0/s1 |
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| InChIKey | AJCKAPCUPQCDFK-NSHDSACASA-N |
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| XLogP | 6.78 |
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| TPSA | 78.33 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 528.34 |
| LogP ≤ 5 | 6.78 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
Analyze 1-chloro-3-[(1S)-1-[5-chloro-4-fluoro-2-propoxy-3-[6-(trifluoromethyl)-3-pyridinyl]phenyl]ethyl]imidazo[1,5-a]pyrazin-8-amine with MolForge
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Frequently Asked Questions
What is the IUPAC name of 1-chloro-3-[(1S)-1-[5-chloro-4-fluoro-2-propoxy-3-[6-(trifluoromethyl)-3-pyridinyl]phenyl]ethyl]imidazo[1,5-a]pyrazin-8-amine?
The IUPAC name of 1-chloro-3-[(1S)-1-[5-chloro-4-fluoro-2-propoxy-3-[6-(trifluoromethyl)-3-pyridinyl]phenyl]ethyl]imidazo[1,5-a]pyrazin-8-amine (CID 134600661) is 1-chloro-3-[(1S)-1-[5-chloro-4-fluoro-2-propoxy-3-[6-(trifluoromethyl)-3-pyridinyl]phenyl]ethyl]imidazo[1,5-a]pyrazin-8-amine.
What is the SMILES notation for 1-chloro-3-[(1S)-1-[5-chloro-4-fluoro-2-propoxy-3-[6-(trifluoromethyl)-3-pyridinyl]phenyl]ethyl]imidazo[1,5-a]pyrazin-8-amine?
The canonical SMILES for 1-chloro-3-[(1S)-1-[5-chloro-4-fluoro-2-propoxy-3-[6-(trifluoromethyl)-3-pyridinyl]phenyl]ethyl]imidazo[1,5-a]pyrazin-8-amine is CCCOc1c([C@H](C)c2nc(Cl)c3c(N)nccn23)cc(Cl)c(F)c1-c1ccc(C(F)(F)F)nc1.
What is the InChIKey of 1-chloro-3-[(1S)-1-[5-chloro-4-fluoro-2-propoxy-3-[6-(trifluoromethyl)-3-pyridinyl]phenyl]ethyl]imidazo[1,5-a]pyrazin-8-amine?
The InChIKey is AJCKAPCUPQCDFK-NSHDSACASA-N. The full InChI is InChI=1S/C23H19Cl2F4N5O/c1-3-8-35-19-13(11(2)22-33-20(25)18-21(30)31-6-7-34(18)22)9-14(24)17(26)16(19)12-4-5-15(32-10-12)23(27,28)29/h4-7,9-11H,3,8H2,1-2H3,(H2,30,31)/t11-/m0/s1.
What are the key properties of 1-chloro-3-[(1S)-1-[5-chloro-4-fluoro-2-propoxy-3-[6-(trifluoromethyl)-3-pyridinyl]phenyl]ethyl]imidazo[1,5-a]pyrazin-8-amine?
1-chloro-3-[(1S)-1-[5-chloro-4-fluoro-2-propoxy-3-[6-(trifluoromethyl)-3-pyridinyl]phenyl]ethyl]imidazo[1,5-a]pyrazin-8-amine has a molecular weight of 528.34 g/mol, XLogP of 6.78, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-[(1S)-1-[5-chloro-4-fluoro-2-propoxy-3-[6-(trifluoromethyl)-3-pyridinyl]phenyl]ethyl]imidazo[1,5-a]pyrazin-8-amine is sourced from PubChem (CID 134600661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).