About 4-chloro-N-[5-chloro-2-(7-methylpyrrolo[2,3-d]pyrimidine-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide
4-chloro-N-[5-chloro-2-(7-methylpyrrolo[2,3-d]pyrimidine-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide (PubChem CID 25171029) has the molecular formula C20H12Cl2F3N5O3S
and a molecular weight of 530.32 g/mol. Its IUPAC name is 4-chloro-N-[5-chloro-2-(7-methylpyrrolo[2,3-d]pyrimidine-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide.
Molecular Properties
| Compound Name | 4-chloro-N-[5-chloro-2-(7-methylpyrrolo[2,3-d]pyrimidine-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide |
|---|
| PubChem CID | 25171029 |
|---|
| Molecular Formula | C20H12Cl2F3N5O3S |
|---|
| Molecular Weight | 530.32 g/mol |
|---|
| Exact Mass | 529.00 |
|---|
| IUPAC Name | 4-chloro-N-[5-chloro-2-(7-methylpyrrolo[2,3-d]pyrimidine-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide |
|---|
| SMILES | Cn1ccc2c(C(=O)c3ncc(Cl)cc3NS(=O)(=O)c3ccc(Cl)c(C(F)(F)F)c3)ncnc21 |
|---|
| InChI | InChI=1S/C20H12Cl2F3N5O3S/c1-30-5-4-12-16(27-9-28-19(12)30)18(31)17-15(6-10(21)8-26-17)29-34(32,33)11-2-3-14(22)13(7-11)20(23,24)25/h2-9,29H,1H3 |
|---|
| InChIKey | MIGIAWCGEFRREZ-UHFFFAOYSA-N |
|---|
| XLogP | 4.72 |
|---|
| TPSA | 106.84 Ų |
|---|
| H-Bond Donors | 1 |
|---|
| H-Bond Acceptors | 7 |
|---|
| Rotatable Bonds | 5 |
|---|
| Heavy Atoms | 34 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 530.32 |
| LogP ≤ 5 | 4.72 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'} |
|---|
Analyze 4-chloro-N-[5-chloro-2-(7-methylpyrrolo[2,3-d]pyrimidine-4-carbonyl)-3-pyridinyl]-3-(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 4-chloro-N-[5-chloro-2-(7-methylpyrrolo[2,3-d]pyrimidine-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of 4-chloro-N-[5-chloro-2-(7-methylpyrrolo[2,3-d]pyrimidine-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide (CID 25171029) is 4-chloro-N-[5-chloro-2-(7-methylpyrrolo[2,3-d]pyrimidine-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[5-chloro-2-(7-methylpyrrolo[2,3-d]pyrimidine-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for 4-chloro-N-[5-chloro-2-(7-methylpyrrolo[2,3-d]pyrimidine-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide is Cn1ccc2c(C(=O)c3ncc(Cl)cc3NS(=O)(=O)c3ccc(Cl)c(C(F)(F)F)c3)ncnc21.
What is the InChIKey of 4-chloro-N-[5-chloro-2-(7-methylpyrrolo[2,3-d]pyrimidine-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide?
The InChIKey is MIGIAWCGEFRREZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12Cl2F3N5O3S/c1-30-5-4-12-16(27-9-28-19(12)30)18(31)17-15(6-10(21)8-26-17)29-34(32,33)11-2-3-14(22)13(7-11)20(23,24)25/h2-9,29H,1H3.
What are the key properties of 4-chloro-N-[5-chloro-2-(7-methylpyrrolo[2,3-d]pyrimidine-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide?
4-chloro-N-[5-chloro-2-(7-methylpyrrolo[2,3-d]pyrimidine-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide has a molecular weight of 530.32 g/mol, XLogP of 4.72, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[5-chloro-2-(7-methylpyrrolo[2,3-d]pyrimidine-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 25171029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).