About (5R)-2-amino-5-[3-(2-cyclopropylethynyl)-4-fluorophenyl]-5-[4-(difluoromethoxy)-3-methylphenyl]-3-methylimidazol-4-one
(5R)-2-amino-5-[3-(2-cyclopropylethynyl)-4-fluorophenyl]-5-[4-(difluoromethoxy)-3-methylphenyl]-3-methylimidazol-4-one (PubChem CID 25070193) has the molecular formula C23H20F3N3O2
and a molecular weight of 427.43 g/mol. Its IUPAC name is (5R)-2-amino-5-[3-(2-cyclopropylethynyl)-4-fluorophenyl]-5-[4-(difluoromethoxy)-3-methylphenyl]-3-methylimidazol-4-one.
Molecular Properties
| Compound Name | (5R)-2-amino-5-[3-(2-cyclopropylethynyl)-4-fluorophenyl]-5-[4-(difluoromethoxy)-3-methylphenyl]-3-methylimidazol-4-one |
|---|
| PubChem CID | 25070193 |
|---|
| Molecular Formula | C23H20F3N3O2 |
|---|
| Molecular Weight | 427.43 g/mol |
|---|
| Exact Mass | 427.15 |
|---|
| IUPAC Name | (5R)-2-amino-5-[3-(2-cyclopropylethynyl)-4-fluorophenyl]-5-[4-(difluoromethoxy)-3-methylphenyl]-3-methylimidazol-4-one |
|---|
| SMILES | Cc1cc([C@]2(c3ccc(F)c(C#CC4CC4)c3)N=C(N)N(C)C2=O)ccc1OC(F)F |
|---|
| InChI | InChI=1S/C23H20F3N3O2/c1-13-11-16(8-10-19(13)31-21(25)26)23(20(30)29(2)22(27)28-23)17-7-9-18(24)15(12-17)6-5-14-3-4-14/h7-12,14,21H,3-4H2,1-2H3,(H2,27,28)/t23-/m1/s1 |
|---|
| InChIKey | JWLSQAAJQTZDQT-HSZRJFAPSA-N |
|---|
| XLogP | 3.53 |
|---|
| TPSA | 67.92 Ų |
|---|
| H-Bond Donors | 1 |
|---|
| H-Bond Acceptors | 4 |
|---|
| Rotatable Bonds | 4 |
|---|
| Heavy Atoms | 31 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 427.43 |
| LogP ≤ 5 | 3.53 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
|---|
Analyze (5R)-2-amino-5-[3-(2-cyclopropylethynyl)-4-fluorophenyl]-5-[4-(difluoromethoxy)-3-methylphenyl]-3-methylimidazol-4-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 (5R)-2-amino-5-[3-(2-cyclopropylethynyl)-4-fluorophenyl]-5-[4-(difluoromethoxy)-3-methylphenyl]-3-methylimidazol-4-one?
The IUPAC name of (5R)-2-amino-5-[3-(2-cyclopropylethynyl)-4-fluorophenyl]-5-[4-(difluoromethoxy)-3-methylphenyl]-3-methylimidazol-4-one (CID 25070193) is (5R)-2-amino-5-[3-(2-cyclopropylethynyl)-4-fluorophenyl]-5-[4-(difluoromethoxy)-3-methylphenyl]-3-methylimidazol-4-one.
What is the SMILES notation for (5R)-2-amino-5-[3-(2-cyclopropylethynyl)-4-fluorophenyl]-5-[4-(difluoromethoxy)-3-methylphenyl]-3-methylimidazol-4-one?
The canonical SMILES for (5R)-2-amino-5-[3-(2-cyclopropylethynyl)-4-fluorophenyl]-5-[4-(difluoromethoxy)-3-methylphenyl]-3-methylimidazol-4-one is Cc1cc([C@]2(c3ccc(F)c(C#CC4CC4)c3)N=C(N)N(C)C2=O)ccc1OC(F)F.
What is the InChIKey of (5R)-2-amino-5-[3-(2-cyclopropylethynyl)-4-fluorophenyl]-5-[4-(difluoromethoxy)-3-methylphenyl]-3-methylimidazol-4-one?
The InChIKey is JWLSQAAJQTZDQT-HSZRJFAPSA-N. The full InChI is InChI=1S/C23H20F3N3O2/c1-13-11-16(8-10-19(13)31-21(25)26)23(20(30)29(2)22(27)28-23)17-7-9-18(24)15(12-17)6-5-14-3-4-14/h7-12,14,21H,3-4H2,1-2H3,(H2,27,28)/t23-/m1/s1.
What are the key properties of (5R)-2-amino-5-[3-(2-cyclopropylethynyl)-4-fluorophenyl]-5-[4-(difluoromethoxy)-3-methylphenyl]-3-methylimidazol-4-one?
(5R)-2-amino-5-[3-(2-cyclopropylethynyl)-4-fluorophenyl]-5-[4-(difluoromethoxy)-3-methylphenyl]-3-methylimidazol-4-one has a molecular weight of 427.43 g/mol, XLogP of 3.53, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-2-amino-5-[3-(2-cyclopropylethynyl)-4-fluorophenyl]-5-[4-(difluoromethoxy)-3-methylphenyl]-3-methylimidazol-4-one is sourced from PubChem (CID 25070193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).