About N-[2-fluoro-4-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]-4-(trifluoromethyl)benzenesulfonamide
N-[2-fluoro-4-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]-4-(trifluoromethyl)benzenesulfonamide (PubChem CID 164621637) has the molecular formula C24H22F4N6O2S
and a molecular weight of 534.54 g/mol. Its IUPAC name is N-[2-fluoro-4-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]-4-(trifluoromethyl)benzenesulfonamide.
Molecular Properties
| Compound Name | N-[2-fluoro-4-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]-4-(trifluoromethyl)benzenesulfonamide |
|---|
| PubChem CID | 164621637 |
|---|
| Molecular Formula | C24H22F4N6O2S |
|---|
| Molecular Weight | 534.54 g/mol |
|---|
| Exact Mass | 534.15 |
|---|
| IUPAC Name | N-[2-fluoro-4-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]-4-(trifluoromethyl)benzenesulfonamide |
|---|
| SMILES | Cc1cnc(Nc2ccc(NS(=O)(=O)c3ccc(C(F)(F)F)cc3)c(F)c2)nc1-c1cnn(C(C)C)c1 |
|---|
| InChI | InChI=1S/C24H22F4N6O2S/c1-14(2)34-13-16(12-30-34)22-15(3)11-29-23(32-22)31-18-6-9-21(20(25)10-18)33-37(35,36)19-7-4-17(5-8-19)24(26,27)28/h4-14,33H,1-3H3,(H,29,31,32) |
|---|
| InChIKey | MOOKYUJNQRPDEQ-UHFFFAOYSA-N |
|---|
| XLogP | 5.93 |
|---|
| TPSA | 101.80 Ų |
|---|
| H-Bond Donors | 2 |
|---|
| H-Bond Acceptors | 7 |
|---|
| Rotatable Bonds | 7 |
|---|
| Heavy Atoms | 37 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 534.54 |
| LogP ≤ 5 | 5.93 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Analyze N-[2-fluoro-4-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]-4-(trifluoromethyl)benzenesulfonamide 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-[2-fluoro-4-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]-4-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[2-fluoro-4-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]-4-(trifluoromethyl)benzenesulfonamide (CID 164621637) is N-[2-fluoro-4-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]-4-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[2-fluoro-4-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]-4-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[2-fluoro-4-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]-4-(trifluoromethyl)benzenesulfonamide is Cc1cnc(Nc2ccc(NS(=O)(=O)c3ccc(C(F)(F)F)cc3)c(F)c2)nc1-c1cnn(C(C)C)c1.
What is the InChIKey of N-[2-fluoro-4-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]-4-(trifluoromethyl)benzenesulfonamide?
The InChIKey is MOOKYUJNQRPDEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F4N6O2S/c1-14(2)34-13-16(12-30-34)22-15(3)11-29-23(32-22)31-18-6-9-21(20(25)10-18)33-37(35,36)19-7-4-17(5-8-19)24(26,27)28/h4-14,33H,1-3H3,(H,29,31,32).
What are the key properties of N-[2-fluoro-4-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]-4-(trifluoromethyl)benzenesulfonamide?
N-[2-fluoro-4-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]-4-(trifluoromethyl)benzenesulfonamide has a molecular weight of 534.54 g/mol, XLogP of 5.93, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-fluoro-4-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]-4-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 164621637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).