About [1-[3-(4-cyano-3-fluorophenyl)-4-(6-fluoro-1-methylbenzotriazol-5-yl)benzoyl]pyrrolidin-3-yl]-ethylcarbamic acid
[1-[3-(4-cyano-3-fluorophenyl)-4-(6-fluoro-1-methylbenzotriazol-5-yl)benzoyl]pyrrolidin-3-yl]-ethylcarbamic acid (PubChem CID 135339398) has the molecular formula C28H24F2N6O3
and a molecular weight of 530.54 g/mol. Its IUPAC name is [1-[3-(4-cyano-3-fluorophenyl)-4-(6-fluoro-1-methylbenzotriazol-5-yl)benzoyl]pyrrolidin-3-yl]-ethylcarbamic acid.
Molecular Properties
| Compound Name | [1-[3-(4-cyano-3-fluorophenyl)-4-(6-fluoro-1-methylbenzotriazol-5-yl)benzoyl]pyrrolidin-3-yl]-ethylcarbamic acid |
|---|
| PubChem CID | 135339398 |
|---|
| Molecular Formula | C28H24F2N6O3 |
|---|
| Molecular Weight | 530.54 g/mol |
|---|
| Exact Mass | 530.19 |
|---|
| IUPAC Name | [1-[3-(4-cyano-3-fluorophenyl)-4-(6-fluoro-1-methylbenzotriazol-5-yl)benzoyl]pyrrolidin-3-yl]-ethylcarbamic acid |
|---|
| SMILES | CCN(C(=O)O)C1CCN(C(=O)c2ccc(-c3cc4nnn(C)c4cc3F)c(-c3ccc(C#N)c(F)c3)c2)C1 |
|---|
| InChI | InChI=1S/C28H24F2N6O3/c1-3-36(28(38)39)19-8-9-35(15-19)27(37)17-6-7-20(21(10-17)16-4-5-18(14-31)23(29)11-16)22-12-25-26(13-24(22)30)34(2)33-32-25/h4-7,10-13,19H,3,8-9,15H2,1-2H3,(H,38,39) |
|---|
| InChIKey | ZCAJJAGGUHBPLG-UHFFFAOYSA-N |
|---|
| XLogP | 4.67 |
|---|
| TPSA | 115.35 Ų |
|---|
| H-Bond Donors | 1 |
|---|
| H-Bond Acceptors | 6 |
|---|
| Rotatable Bonds | 5 |
|---|
| Heavy Atoms | 39 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 530.54 |
| LogP ≤ 5 | 4.67 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
Analyze [1-[3-(4-cyano-3-fluorophenyl)-4-(6-fluoro-1-methylbenzotriazol-5-yl)benzoyl]pyrrolidin-3-yl]-ethylcarbamic acid 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-[3-(4-cyano-3-fluorophenyl)-4-(6-fluoro-1-methylbenzotriazol-5-yl)benzoyl]pyrrolidin-3-yl]-ethylcarbamic acid?
The IUPAC name of [1-[3-(4-cyano-3-fluorophenyl)-4-(6-fluoro-1-methylbenzotriazol-5-yl)benzoyl]pyrrolidin-3-yl]-ethylcarbamic acid (CID 135339398) is [1-[3-(4-cyano-3-fluorophenyl)-4-(6-fluoro-1-methylbenzotriazol-5-yl)benzoyl]pyrrolidin-3-yl]-ethylcarbamic acid.
What is the SMILES notation for [1-[3-(4-cyano-3-fluorophenyl)-4-(6-fluoro-1-methylbenzotriazol-5-yl)benzoyl]pyrrolidin-3-yl]-ethylcarbamic acid?
The canonical SMILES for [1-[3-(4-cyano-3-fluorophenyl)-4-(6-fluoro-1-methylbenzotriazol-5-yl)benzoyl]pyrrolidin-3-yl]-ethylcarbamic acid is CCN(C(=O)O)C1CCN(C(=O)c2ccc(-c3cc4nnn(C)c4cc3F)c(-c3ccc(C#N)c(F)c3)c2)C1.
What is the InChIKey of [1-[3-(4-cyano-3-fluorophenyl)-4-(6-fluoro-1-methylbenzotriazol-5-yl)benzoyl]pyrrolidin-3-yl]-ethylcarbamic acid?
The InChIKey is ZCAJJAGGUHBPLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F2N6O3/c1-3-36(28(38)39)19-8-9-35(15-19)27(37)17-6-7-20(21(10-17)16-4-5-18(14-31)23(29)11-16)22-12-25-26(13-24(22)30)34(2)33-32-25/h4-7,10-13,19H,3,8-9,15H2,1-2H3,(H,38,39).
What are the key properties of [1-[3-(4-cyano-3-fluorophenyl)-4-(6-fluoro-1-methylbenzotriazol-5-yl)benzoyl]pyrrolidin-3-yl]-ethylcarbamic acid?
[1-[3-(4-cyano-3-fluorophenyl)-4-(6-fluoro-1-methylbenzotriazol-5-yl)benzoyl]pyrrolidin-3-yl]-ethylcarbamic acid has a molecular weight of 530.54 g/mol, XLogP of 4.67, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-(4-cyano-3-fluorophenyl)-4-(6-fluoro-1-methylbenzotriazol-5-yl)benzoyl]pyrrolidin-3-yl]-ethylcarbamic acid is sourced from PubChem (CID 135339398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).