About 1-[2-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-5-methoxyimidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one
1-[2-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-5-methoxyimidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 139465836) has the molecular formula C27H25FN4O4
and a molecular weight of 488.52 g/mol. Its IUPAC name is 1-[2-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-5-methoxyimidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one.
Molecular Properties
| Compound Name | 1-[2-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-5-methoxyimidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one |
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| PubChem CID | 139465836 |
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| Molecular Formula | C27H25FN4O4 |
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| Molecular Weight | 488.52 g/mol |
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| Exact Mass | 488.19 |
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| IUPAC Name | 1-[2-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-5-methoxyimidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one |
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| SMILES | C=CC(=O)N1CCCC1c1nc(-c2ccc(Oc3cccc(OC)c3F)cc2)c2cncc(OC)n12 |
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| InChI | InChI=1S/C27H25FN4O4/c1-4-23(33)31-14-6-7-19(31)27-30-26(20-15-29-16-24(35-3)32(20)27)17-10-12-18(13-11-17)36-22-9-5-8-21(34-2)25(22)28/h4-5,8-13,15-16,19H,1,6-7,14H2,2-3H3 |
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| InChIKey | RUOKSYHBICMNEH-UHFFFAOYSA-N |
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| XLogP | 5.19 |
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| TPSA | 78.19 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 488.52 |
| LogP ≤ 5 | 5.19 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Analyze 1-[2-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-5-methoxyimidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one with MolForge
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Frequently Asked Questions
What is the IUPAC name of 1-[2-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-5-methoxyimidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[2-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-5-methoxyimidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one (CID 139465836) is 1-[2-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-5-methoxyimidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[2-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-5-methoxyimidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[2-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-5-methoxyimidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCCC1c1nc(-c2ccc(Oc3cccc(OC)c3F)cc2)c2cncc(OC)n12.
What is the InChIKey of 1-[2-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-5-methoxyimidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one?
The InChIKey is RUOKSYHBICMNEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN4O4/c1-4-23(33)31-14-6-7-19(31)27-30-26(20-15-29-16-24(35-3)32(20)27)17-10-12-18(13-11-17)36-22-9-5-8-21(34-2)25(22)28/h4-5,8-13,15-16,19H,1,6-7,14H2,2-3H3.
What are the key properties of 1-[2-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-5-methoxyimidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one?
1-[2-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-5-methoxyimidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 488.52 g/mol, XLogP of 5.19, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-5-methoxyimidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 139465836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).