About 2-[[4-methyl-5-phenyl-1-(trifluoromethyl)pyrrolo[2,3-d]imidazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione
2-[[4-methyl-5-phenyl-1-(trifluoromethyl)pyrrolo[2,3-d]imidazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione (PubChem CID 168736018) has the molecular formula C27H16F3N3O2
and a molecular weight of 471.44 g/mol. Its IUPAC name is 2-[[4-methyl-5-phenyl-1-(trifluoromethyl)pyrrolo[2,3-d]imidazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione.
Molecular Properties
| Compound Name | 2-[[4-methyl-5-phenyl-1-(trifluoromethyl)pyrrolo[2,3-d]imidazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione |
|---|
| PubChem CID | 168736018 |
|---|
| Molecular Formula | C27H16F3N3O2 |
|---|
| Molecular Weight | 471.44 g/mol |
|---|
| Exact Mass | 471.12 |
|---|
| IUPAC Name | 2-[[4-methyl-5-phenyl-1-(trifluoromethyl)pyrrolo[2,3-d]imidazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione |
|---|
| SMILES | Cn1c(-c2ccccc2)cc2c1nc(C=C1C(=O)c3cc4ccccc4cc3C1=O)n2C(F)(F)F |
|---|
| InChI | InChI=1S/C27H16F3N3O2/c1-32-21(15-7-3-2-4-8-15)14-22-26(32)31-23(33(22)27(28,29)30)13-20-24(34)18-11-16-9-5-6-10-17(16)12-19(18)25(20)35/h2-14H,1H3 |
|---|
| InChIKey | NEPADWWQONGJSG-UHFFFAOYSA-N |
|---|
| XLogP | 6.13 |
|---|
| TPSA | 56.89 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 5 |
|---|
| Rotatable Bonds | 2 |
|---|
| Heavy Atoms | 35 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 471.44 |
| LogP ≤ 5 | 6.13 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'ene_five_one_A(55)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'} |
|---|
Analyze 2-[[4-methyl-5-phenyl-1-(trifluoromethyl)pyrrolo[2,3-d]imidazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione 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 2-[[4-methyl-5-phenyl-1-(trifluoromethyl)pyrrolo[2,3-d]imidazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione?
The IUPAC name of 2-[[4-methyl-5-phenyl-1-(trifluoromethyl)pyrrolo[2,3-d]imidazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione (CID 168736018) is 2-[[4-methyl-5-phenyl-1-(trifluoromethyl)pyrrolo[2,3-d]imidazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione.
What is the SMILES notation for 2-[[4-methyl-5-phenyl-1-(trifluoromethyl)pyrrolo[2,3-d]imidazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione?
The canonical SMILES for 2-[[4-methyl-5-phenyl-1-(trifluoromethyl)pyrrolo[2,3-d]imidazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione is Cn1c(-c2ccccc2)cc2c1nc(C=C1C(=O)c3cc4ccccc4cc3C1=O)n2C(F)(F)F.
What is the InChIKey of 2-[[4-methyl-5-phenyl-1-(trifluoromethyl)pyrrolo[2,3-d]imidazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione?
The InChIKey is NEPADWWQONGJSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H16F3N3O2/c1-32-21(15-7-3-2-4-8-15)14-22-26(32)31-23(33(22)27(28,29)30)13-20-24(34)18-11-16-9-5-6-10-17(16)12-19(18)25(20)35/h2-14H,1H3.
What are the key properties of 2-[[4-methyl-5-phenyl-1-(trifluoromethyl)pyrrolo[2,3-d]imidazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione?
2-[[4-methyl-5-phenyl-1-(trifluoromethyl)pyrrolo[2,3-d]imidazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione has a molecular weight of 471.44 g/mol, XLogP of 6.13, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-methyl-5-phenyl-1-(trifluoromethyl)pyrrolo[2,3-d]imidazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione is sourced from PubChem (CID 168736018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).