About 1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-3-[(2S)-1-prop-2-enoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazine-8-carboxamide
1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-3-[(2S)-1-prop-2-enoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazine-8-carboxamide (PubChem CID 135338107) has the molecular formula C27H24FN5O4
and a molecular weight of 501.52 g/mol. Its IUPAC name is 1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-3-[(2S)-1-prop-2-enoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazine-8-carboxamide.
Molecular Properties
| Compound Name | 1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-3-[(2S)-1-prop-2-enoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazine-8-carboxamide |
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| PubChem CID | 135338107 |
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| Molecular Formula | C27H24FN5O4 |
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| Molecular Weight | 501.52 g/mol |
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| Exact Mass | 501.18 |
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| IUPAC Name | 1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-3-[(2S)-1-prop-2-enoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazine-8-carboxamide |
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| SMILES | C=CC(=O)N1CCC[C@H]1c1nc(-c2ccc(Oc3cccc(OC)c3F)cc2)c2c(C(N)=O)nccn12 |
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| InChI | InChI=1S/C27H24FN5O4/c1-3-21(34)32-14-5-6-18(32)27-31-23(25-24(26(29)35)30-13-15-33(25)27)16-9-11-17(12-10-16)37-20-8-4-7-19(36-2)22(20)28/h3-4,7-13,15,18H,1,5-6,14H2,2H3,(H2,29,35)/t18-/m0/s1 |
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| InChIKey | FLZZXGXTKSSZAP-SFHVURJKSA-N |
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| XLogP | 4.28 |
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| TPSA | 112.05 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 501.52 |
| LogP ≤ 5 | 4.28 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-3-[(2S)-1-prop-2-enoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazine-8-carboxamide?
The IUPAC name of 1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-3-[(2S)-1-prop-2-enoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazine-8-carboxamide (CID 135338107) is 1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-3-[(2S)-1-prop-2-enoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazine-8-carboxamide.
What is the SMILES notation for 1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-3-[(2S)-1-prop-2-enoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazine-8-carboxamide?
The canonical SMILES for 1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-3-[(2S)-1-prop-2-enoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazine-8-carboxamide is C=CC(=O)N1CCC[C@H]1c1nc(-c2ccc(Oc3cccc(OC)c3F)cc2)c2c(C(N)=O)nccn12.
What is the InChIKey of 1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-3-[(2S)-1-prop-2-enoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazine-8-carboxamide?
The InChIKey is FLZZXGXTKSSZAP-SFHVURJKSA-N. The full InChI is InChI=1S/C27H24FN5O4/c1-3-21(34)32-14-5-6-18(32)27-31-23(25-24(26(29)35)30-13-15-33(25)27)16-9-11-17(12-10-16)37-20-8-4-7-19(36-2)22(20)28/h3-4,7-13,15,18H,1,5-6,14H2,2H3,(H2,29,35)/t18-/m0/s1.
What are the key properties of 1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-3-[(2S)-1-prop-2-enoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazine-8-carboxamide?
1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-3-[(2S)-1-prop-2-enoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazine-8-carboxamide has a molecular weight of 501.52 g/mol, XLogP of 4.28, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-3-[(2S)-1-prop-2-enoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazine-8-carboxamide is sourced from PubChem (CID 135338107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).