About (2S)-N-[2-[3-cyano-4-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]phenyl]benzoyl]pyrrolidine-2-carboxamide
(2S)-N-[2-[3-cyano-4-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]phenyl]benzoyl]pyrrolidine-2-carboxamide (PubChem CID 90018487) has the molecular formula C31H39FN4O3
and a molecular weight of 534.68 g/mol. Its IUPAC name is (2S)-N-[2-[3-cyano-4-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]phenyl]benzoyl]pyrrolidine-2-carboxamide.
Molecular Properties
| Compound Name | (2S)-N-[2-[3-cyano-4-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]phenyl]benzoyl]pyrrolidine-2-carboxamide |
|---|
| PubChem CID | 90018487 |
|---|
| Molecular Formula | C31H39FN4O3 |
|---|
| Molecular Weight | 534.68 g/mol |
|---|
| Exact Mass | 534.30 |
|---|
| IUPAC Name | (2S)-N-[2-[3-cyano-4-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]phenyl]benzoyl]pyrrolidine-2-carboxamide |
|---|
| SMILES | CCC(F)(CC)CN1CCC(COc2ccc(-c3ccccc3C(=O)NC(=O)[C@@H]3CCCN3)cc2C#N)CC1 |
|---|
| InChI | InChI=1S/C31H39FN4O3/c1-3-31(32,4-2)21-36-16-13-22(14-17-36)20-39-28-12-11-23(18-24(28)19-33)25-8-5-6-9-26(25)29(37)35-30(38)27-10-7-15-34-27/h5-6,8-9,11-12,18,22,27,34H,3-4,7,10,13-17,20-21H2,1-2H3,(H,35,37,38)/t27-/m0/s1 |
|---|
| InChIKey | KSYLNFRINYGWBO-MHZLTWQESA-N |
|---|
| XLogP | 4.85 |
|---|
| TPSA | 94.46 Ų |
|---|
| H-Bond Donors | 2 |
|---|
| H-Bond Acceptors | 6 |
|---|
| Rotatable Bonds | 10 |
|---|
| Heavy Atoms | 39 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 534.68 |
| LogP ≤ 5 | 4.85 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'phthalimide', 'substructure': 'N/A'} |
|---|
Analyze (2S)-N-[2-[3-cyano-4-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]phenyl]benzoyl]pyrrolidine-2-carboxamide 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 (2S)-N-[2-[3-cyano-4-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]phenyl]benzoyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[2-[3-cyano-4-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]phenyl]benzoyl]pyrrolidine-2-carboxamide (CID 90018487) is (2S)-N-[2-[3-cyano-4-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]phenyl]benzoyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[2-[3-cyano-4-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]phenyl]benzoyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[2-[3-cyano-4-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]phenyl]benzoyl]pyrrolidine-2-carboxamide is CCC(F)(CC)CN1CCC(COc2ccc(-c3ccccc3C(=O)NC(=O)[C@@H]3CCCN3)cc2C#N)CC1.
What is the InChIKey of (2S)-N-[2-[3-cyano-4-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]phenyl]benzoyl]pyrrolidine-2-carboxamide?
The InChIKey is KSYLNFRINYGWBO-MHZLTWQESA-N. The full InChI is InChI=1S/C31H39FN4O3/c1-3-31(32,4-2)21-36-16-13-22(14-17-36)20-39-28-12-11-23(18-24(28)19-33)25-8-5-6-9-26(25)29(37)35-30(38)27-10-7-15-34-27/h5-6,8-9,11-12,18,22,27,34H,3-4,7,10,13-17,20-21H2,1-2H3,(H,35,37,38)/t27-/m0/s1.
What are the key properties of (2S)-N-[2-[3-cyano-4-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]phenyl]benzoyl]pyrrolidine-2-carboxamide?
(2S)-N-[2-[3-cyano-4-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]phenyl]benzoyl]pyrrolidine-2-carboxamide has a molecular weight of 534.68 g/mol, XLogP of 4.85, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[2-[3-cyano-4-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]phenyl]benzoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 90018487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).