About 1-[(2S)-2-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-8-methylimidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]prop-2-en-1-one
1-[(2S)-2-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-8-methylimidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]prop-2-en-1-one (PubChem CID 135337455) has the molecular formula C28H27FN4O3
and a molecular weight of 486.55 g/mol. Its IUPAC name is 1-[(2S)-2-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-8-methylimidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]prop-2-en-1-one.
Molecular Properties
| Compound Name | 1-[(2S)-2-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-8-methylimidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]prop-2-en-1-one |
|---|
| PubChem CID | 135337455 |
|---|
| Molecular Formula | C28H27FN4O3 |
|---|
| Molecular Weight | 486.55 g/mol |
|---|
| Exact Mass | 486.21 |
|---|
| IUPAC Name | 1-[(2S)-2-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-8-methylimidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]prop-2-en-1-one |
|---|
| SMILES | C=CC(=O)N1CCCC[C@H]1c1nc(-c2ccc(Oc3cccc(OC)c3F)cc2)c2c(C)nccn12 |
|---|
| InChI | InChI=1S/C28H27FN4O3/c1-4-24(34)32-16-6-5-8-21(32)28-31-26(27-18(2)30-15-17-33(27)28)19-11-13-20(14-12-19)36-23-10-7-9-22(35-3)25(23)29/h4,7,9-15,17,21H,1,5-6,8,16H2,2-3H3/t21-/m0/s1 |
|---|
| InChIKey | LAVICBXNQHDFND-NRFANRHFSA-N |
|---|
| XLogP | 5.88 |
|---|
| TPSA | 68.96 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 6 |
|---|
| Rotatable Bonds | 6 |
|---|
| Heavy Atoms | 36 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 486.55 |
| LogP ≤ 5 | 5.88 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
|---|
Analyze 1-[(2S)-2-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-8-methylimidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]prop-2-en-1-one with MolForge
Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.
Launch Full Analysis
Frequently Asked Questions
What is the IUPAC name of 1-[(2S)-2-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-8-methylimidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[(2S)-2-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-8-methylimidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]prop-2-en-1-one (CID 135337455) is 1-[(2S)-2-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-8-methylimidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(2S)-2-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-8-methylimidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(2S)-2-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-8-methylimidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCCC[C@H]1c1nc(-c2ccc(Oc3cccc(OC)c3F)cc2)c2c(C)nccn12.
What is the InChIKey of 1-[(2S)-2-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-8-methylimidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]prop-2-en-1-one?
The InChIKey is LAVICBXNQHDFND-NRFANRHFSA-N. The full InChI is InChI=1S/C28H27FN4O3/c1-4-24(34)32-16-6-5-8-21(32)28-31-26(27-18(2)30-15-17-33(27)28)19-11-13-20(14-12-19)36-23-10-7-9-22(35-3)25(23)29/h4,7,9-15,17,21H,1,5-6,8,16H2,2-3H3/t21-/m0/s1.
What are the key properties of 1-[(2S)-2-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-8-methylimidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]prop-2-en-1-one?
1-[(2S)-2-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-8-methylimidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 486.55 g/mol, XLogP of 5.88, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-8-methylimidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 135337455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).