About 2-[2-fluoro-4-(1-methylindazol-5-yl)phenyl]-5,5-dimethyl-3-[[1-(1-methylcyclopropanecarbonyl)pyrrolidin-3-yl]methyl]imidazol-4-one
2-[2-fluoro-4-(1-methylindazol-5-yl)phenyl]-5,5-dimethyl-3-[[1-(1-methylcyclopropanecarbonyl)pyrrolidin-3-yl]methyl]imidazol-4-one (PubChem CID 118125397) has the molecular formula C29H32FN5O2
and a molecular weight of 501.61 g/mol. Its IUPAC name is 2-[2-fluoro-4-(1-methylindazol-5-yl)phenyl]-5,5-dimethyl-3-[[1-(1-methylcyclopropanecarbonyl)pyrrolidin-3-yl]methyl]imidazol-4-one.
Molecular Properties
| Compound Name | 2-[2-fluoro-4-(1-methylindazol-5-yl)phenyl]-5,5-dimethyl-3-[[1-(1-methylcyclopropanecarbonyl)pyrrolidin-3-yl]methyl]imidazol-4-one |
|---|
| PubChem CID | 118125397 |
|---|
| Molecular Formula | C29H32FN5O2 |
|---|
| Molecular Weight | 501.61 g/mol |
|---|
| Exact Mass | 501.25 |
|---|
| IUPAC Name | 2-[2-fluoro-4-(1-methylindazol-5-yl)phenyl]-5,5-dimethyl-3-[[1-(1-methylcyclopropanecarbonyl)pyrrolidin-3-yl]methyl]imidazol-4-one |
|---|
| SMILES | Cn1ncc2cc(-c3ccc(C4=NC(C)(C)C(=O)N4CC4CCN(C(=O)C5(C)CC5)C4)c(F)c3)ccc21 |
|---|
| InChI | InChI=1S/C29H32FN5O2/c1-28(2)26(36)35(17-18-9-12-34(16-18)27(37)29(3)10-11-29)25(32-28)22-7-5-20(14-23(22)30)19-6-8-24-21(13-19)15-31-33(24)4/h5-8,13-15,18H,9-12,16-17H2,1-4H3 |
|---|
| InChIKey | DNECODVNOXZDNR-UHFFFAOYSA-N |
|---|
| XLogP | 4.40 |
|---|
| TPSA | 70.80 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 5 |
|---|
| Rotatable Bonds | 5 |
|---|
| Heavy Atoms | 37 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 501.61 |
| LogP ≤ 5 | 4.40 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
Analyze 2-[2-fluoro-4-(1-methylindazol-5-yl)phenyl]-5,5-dimethyl-3-[[1-(1-methylcyclopropanecarbonyl)pyrrolidin-3-yl]methyl]imidazol-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 2-[2-fluoro-4-(1-methylindazol-5-yl)phenyl]-5,5-dimethyl-3-[[1-(1-methylcyclopropanecarbonyl)pyrrolidin-3-yl]methyl]imidazol-4-one?
The IUPAC name of 2-[2-fluoro-4-(1-methylindazol-5-yl)phenyl]-5,5-dimethyl-3-[[1-(1-methylcyclopropanecarbonyl)pyrrolidin-3-yl]methyl]imidazol-4-one (CID 118125397) is 2-[2-fluoro-4-(1-methylindazol-5-yl)phenyl]-5,5-dimethyl-3-[[1-(1-methylcyclopropanecarbonyl)pyrrolidin-3-yl]methyl]imidazol-4-one.
What is the SMILES notation for 2-[2-fluoro-4-(1-methylindazol-5-yl)phenyl]-5,5-dimethyl-3-[[1-(1-methylcyclopropanecarbonyl)pyrrolidin-3-yl]methyl]imidazol-4-one?
The canonical SMILES for 2-[2-fluoro-4-(1-methylindazol-5-yl)phenyl]-5,5-dimethyl-3-[[1-(1-methylcyclopropanecarbonyl)pyrrolidin-3-yl]methyl]imidazol-4-one is Cn1ncc2cc(-c3ccc(C4=NC(C)(C)C(=O)N4CC4CCN(C(=O)C5(C)CC5)C4)c(F)c3)ccc21.
What is the InChIKey of 2-[2-fluoro-4-(1-methylindazol-5-yl)phenyl]-5,5-dimethyl-3-[[1-(1-methylcyclopropanecarbonyl)pyrrolidin-3-yl]methyl]imidazol-4-one?
The InChIKey is DNECODVNOXZDNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32FN5O2/c1-28(2)26(36)35(17-18-9-12-34(16-18)27(37)29(3)10-11-29)25(32-28)22-7-5-20(14-23(22)30)19-6-8-24-21(13-19)15-31-33(24)4/h5-8,13-15,18H,9-12,16-17H2,1-4H3.
What are the key properties of 2-[2-fluoro-4-(1-methylindazol-5-yl)phenyl]-5,5-dimethyl-3-[[1-(1-methylcyclopropanecarbonyl)pyrrolidin-3-yl]methyl]imidazol-4-one?
2-[2-fluoro-4-(1-methylindazol-5-yl)phenyl]-5,5-dimethyl-3-[[1-(1-methylcyclopropanecarbonyl)pyrrolidin-3-yl]methyl]imidazol-4-one has a molecular weight of 501.61 g/mol, XLogP of 4.40, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-fluoro-4-(1-methylindazol-5-yl)phenyl]-5,5-dimethyl-3-[[1-(1-methylcyclopropanecarbonyl)pyrrolidin-3-yl]methyl]imidazol-4-one is sourced from PubChem (CID 118125397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).