About methyl 1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-3-[(2S)-1-prop-2-enoylpiperidin-2-yl]imidazo[1,5-a]pyrazine-8-carboxylate
methyl 1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-3-[(2S)-1-prop-2-enoylpiperidin-2-yl]imidazo[1,5-a]pyrazine-8-carboxylate (PubChem CID 139474586) has the molecular formula C29H27FN4O5
and a molecular weight of 530.56 g/mol. Its IUPAC name is methyl 1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-3-[(2S)-1-prop-2-enoylpiperidin-2-yl]imidazo[1,5-a]pyrazine-8-carboxylate.
Molecular Properties
| Compound Name | methyl 1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-3-[(2S)-1-prop-2-enoylpiperidin-2-yl]imidazo[1,5-a]pyrazine-8-carboxylate |
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| PubChem CID | 139474586 |
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| Molecular Formula | C29H27FN4O5 |
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| Molecular Weight | 530.56 g/mol |
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| Exact Mass | 530.20 |
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| IUPAC Name | methyl 1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-3-[(2S)-1-prop-2-enoylpiperidin-2-yl]imidazo[1,5-a]pyrazine-8-carboxylate |
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| SMILES | C=CC(=O)N1CCCC[C@H]1c1nc(-c2ccc(Oc3cccc(OC)c3F)cc2)c2c(C(=O)OC)nccn12 |
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| InChI | InChI=1S/C29H27FN4O5/c1-4-23(35)33-16-6-5-8-20(33)28-32-25(27-26(29(36)38-3)31-15-17-34(27)28)18-11-13-19(14-12-18)39-22-10-7-9-21(37-2)24(22)30/h4,7,9-15,17,20H,1,5-6,8,16H2,2-3H3/t20-/m0/s1 |
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| InChIKey | PDTDBQPRWJBGOE-FQEVSTJZSA-N |
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| XLogP | 5.36 |
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| TPSA | 95.26 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 530.56 |
| LogP ≤ 5 | 5.36 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
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 methyl 1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-3-[(2S)-1-prop-2-enoylpiperidin-2-yl]imidazo[1,5-a]pyrazine-8-carboxylate?
The IUPAC name of methyl 1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-3-[(2S)-1-prop-2-enoylpiperidin-2-yl]imidazo[1,5-a]pyrazine-8-carboxylate (CID 139474586) is methyl 1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-3-[(2S)-1-prop-2-enoylpiperidin-2-yl]imidazo[1,5-a]pyrazine-8-carboxylate.
What is the SMILES notation for methyl 1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-3-[(2S)-1-prop-2-enoylpiperidin-2-yl]imidazo[1,5-a]pyrazine-8-carboxylate?
The canonical SMILES for methyl 1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-3-[(2S)-1-prop-2-enoylpiperidin-2-yl]imidazo[1,5-a]pyrazine-8-carboxylate is C=CC(=O)N1CCCC[C@H]1c1nc(-c2ccc(Oc3cccc(OC)c3F)cc2)c2c(C(=O)OC)nccn12.
What is the InChIKey of methyl 1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-3-[(2S)-1-prop-2-enoylpiperidin-2-yl]imidazo[1,5-a]pyrazine-8-carboxylate?
The InChIKey is PDTDBQPRWJBGOE-FQEVSTJZSA-N. The full InChI is InChI=1S/C29H27FN4O5/c1-4-23(35)33-16-6-5-8-20(33)28-32-25(27-26(29(36)38-3)31-15-17-34(27)28)18-11-13-19(14-12-18)39-22-10-7-9-21(37-2)24(22)30/h4,7,9-15,17,20H,1,5-6,8,16H2,2-3H3/t20-/m0/s1.
What are the key properties of methyl 1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-3-[(2S)-1-prop-2-enoylpiperidin-2-yl]imidazo[1,5-a]pyrazine-8-carboxylate?
methyl 1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-3-[(2S)-1-prop-2-enoylpiperidin-2-yl]imidazo[1,5-a]pyrazine-8-carboxylate has a molecular weight of 530.56 g/mol, XLogP of 5.36, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-3-[(2S)-1-prop-2-enoylpiperidin-2-yl]imidazo[1,5-a]pyrazine-8-carboxylate is sourced from PubChem (CID 139474586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).