About N-[[3-chloro-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-1-(4-cyanophenyl)sulfanylpyrrolidine-2-carboxamide
N-[[3-chloro-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-1-(4-cyanophenyl)sulfanylpyrrolidine-2-carboxamide (PubChem CID 144826646) has the molecular formula C23H19ClF3N5OS
and a molecular weight of 505.95 g/mol. Its IUPAC name is N-[[3-chloro-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-1-(4-cyanophenyl)sulfanylpyrrolidine-2-carboxamide.
Molecular Properties
| Compound Name | N-[[3-chloro-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-1-(4-cyanophenyl)sulfanylpyrrolidine-2-carboxamide |
|---|
| PubChem CID | 144826646 |
|---|
| Molecular Formula | C23H19ClF3N5OS |
|---|
| Molecular Weight | 505.95 g/mol |
|---|
| Exact Mass | 505.10 |
|---|
| IUPAC Name | N-[[3-chloro-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-1-(4-cyanophenyl)sulfanylpyrrolidine-2-carboxamide |
|---|
| SMILES | N#Cc1ccc(SN2CCCC2C(=O)NCc2cn(-c3ccc(C(F)(F)F)cc3)nc2Cl)cc1 |
|---|
| InChI | InChI=1S/C23H19ClF3N5OS/c24-21-16(14-31(30-21)18-7-5-17(6-8-18)23(25,26)27)13-29-22(33)20-2-1-11-32(20)34-19-9-3-15(12-28)4-10-19/h3-10,14,20H,1-2,11,13H2,(H,29,33) |
|---|
| InChIKey | TXHIQRXQIUWAIN-UHFFFAOYSA-N |
|---|
| XLogP | 5.20 |
|---|
| TPSA | 73.95 Ų |
|---|
| H-Bond Donors | 1 |
|---|
| H-Bond Acceptors | 6 |
|---|
| Rotatable Bonds | 6 |
|---|
| Heavy Atoms | 34 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 505.95 |
| LogP ≤ 5 | 5.20 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'} |
|---|
Analyze N-[[3-chloro-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-1-(4-cyanophenyl)sulfanylpyrrolidine-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 N-[[3-chloro-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-1-(4-cyanophenyl)sulfanylpyrrolidine-2-carboxamide?
The IUPAC name of N-[[3-chloro-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-1-(4-cyanophenyl)sulfanylpyrrolidine-2-carboxamide (CID 144826646) is N-[[3-chloro-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-1-(4-cyanophenyl)sulfanylpyrrolidine-2-carboxamide.
What is the SMILES notation for N-[[3-chloro-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-1-(4-cyanophenyl)sulfanylpyrrolidine-2-carboxamide?
The canonical SMILES for N-[[3-chloro-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-1-(4-cyanophenyl)sulfanylpyrrolidine-2-carboxamide is N#Cc1ccc(SN2CCCC2C(=O)NCc2cn(-c3ccc(C(F)(F)F)cc3)nc2Cl)cc1.
What is the InChIKey of N-[[3-chloro-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-1-(4-cyanophenyl)sulfanylpyrrolidine-2-carboxamide?
The InChIKey is TXHIQRXQIUWAIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClF3N5OS/c24-21-16(14-31(30-21)18-7-5-17(6-8-18)23(25,26)27)13-29-22(33)20-2-1-11-32(20)34-19-9-3-15(12-28)4-10-19/h3-10,14,20H,1-2,11,13H2,(H,29,33).
What are the key properties of N-[[3-chloro-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-1-(4-cyanophenyl)sulfanylpyrrolidine-2-carboxamide?
N-[[3-chloro-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-1-(4-cyanophenyl)sulfanylpyrrolidine-2-carboxamide has a molecular weight of 505.95 g/mol, XLogP of 5.20, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-chloro-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-1-(4-cyanophenyl)sulfanylpyrrolidine-2-carboxamide is sourced from PubChem (CID 144826646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).