About N-[2-fluoro-5-(trifluoromethyl)phenyl]-4-methyl-3-[(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)amino]benzamide
N-[2-fluoro-5-(trifluoromethyl)phenyl]-4-methyl-3-[(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)amino]benzamide (PubChem CID 146621457) has the molecular formula C26H18F4N6O
and a molecular weight of 506.46 g/mol. Its IUPAC name is N-[2-fluoro-5-(trifluoromethyl)phenyl]-4-methyl-3-[(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)amino]benzamide.
Molecular Properties
| Compound Name | N-[2-fluoro-5-(trifluoromethyl)phenyl]-4-methyl-3-[(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)amino]benzamide |
|---|
| PubChem CID | 146621457 |
|---|
| Molecular Formula | C26H18F4N6O |
|---|
| Molecular Weight | 506.46 g/mol |
|---|
| Exact Mass | 506.15 |
|---|
| IUPAC Name | N-[2-fluoro-5-(trifluoromethyl)phenyl]-4-methyl-3-[(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)amino]benzamide |
|---|
| SMILES | Cc1ccc(C(=O)Nc2cc(C(F)(F)F)ccc2F)cc1Nc1nc(-c2cccnc2)c2[nH]ccc2n1 |
|---|
| InChI | InChI=1S/C26H18F4N6O/c1-14-4-5-15(24(37)33-21-12-17(26(28,29)30)6-7-18(21)27)11-20(14)35-25-34-19-8-10-32-23(19)22(36-25)16-3-2-9-31-13-16/h2-13,32H,1H3,(H,33,37)(H,34,35,36) |
|---|
| InChIKey | HMCBMRWVRJOFCE-UHFFFAOYSA-N |
|---|
| XLogP | 6.48 |
|---|
| TPSA | 95.59 Ų |
|---|
| H-Bond Donors | 3 |
|---|
| H-Bond Acceptors | 5 |
|---|
| Rotatable Bonds | 5 |
|---|
| Heavy Atoms | 37 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 506.46 |
| LogP ≤ 5 | 6.48 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 5 |
Analyze N-[2-fluoro-5-(trifluoromethyl)phenyl]-4-methyl-3-[(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)amino]benzamide 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-5-(trifluoromethyl)phenyl]-4-methyl-3-[(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)amino]benzamide?
The IUPAC name of N-[2-fluoro-5-(trifluoromethyl)phenyl]-4-methyl-3-[(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)amino]benzamide (CID 146621457) is N-[2-fluoro-5-(trifluoromethyl)phenyl]-4-methyl-3-[(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)amino]benzamide.
What is the SMILES notation for N-[2-fluoro-5-(trifluoromethyl)phenyl]-4-methyl-3-[(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)amino]benzamide?
The canonical SMILES for N-[2-fluoro-5-(trifluoromethyl)phenyl]-4-methyl-3-[(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)amino]benzamide is Cc1ccc(C(=O)Nc2cc(C(F)(F)F)ccc2F)cc1Nc1nc(-c2cccnc2)c2[nH]ccc2n1.
What is the InChIKey of N-[2-fluoro-5-(trifluoromethyl)phenyl]-4-methyl-3-[(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)amino]benzamide?
The InChIKey is HMCBMRWVRJOFCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18F4N6O/c1-14-4-5-15(24(37)33-21-12-17(26(28,29)30)6-7-18(21)27)11-20(14)35-25-34-19-8-10-32-23(19)22(36-25)16-3-2-9-31-13-16/h2-13,32H,1H3,(H,33,37)(H,34,35,36).
What are the key properties of N-[2-fluoro-5-(trifluoromethyl)phenyl]-4-methyl-3-[(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)amino]benzamide?
N-[2-fluoro-5-(trifluoromethyl)phenyl]-4-methyl-3-[(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)amino]benzamide has a molecular weight of 506.46 g/mol, XLogP of 6.48, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-fluoro-5-(trifluoromethyl)phenyl]-4-methyl-3-[(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)amino]benzamide is sourced from PubChem (CID 146621457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).