About N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-[1-(1,1-difluoroethyl)isoquinolin-4-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide
N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-[1-(1,1-difluoroethyl)isoquinolin-4-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 134609870) has the molecular formula C23H14ClF5N8O
and a molecular weight of 548.86 g/mol. Its IUPAC name is N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-[1-(1,1-difluoroethyl)isoquinolin-4-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide.
Molecular Properties
| Compound Name | N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-[1-(1,1-difluoroethyl)isoquinolin-4-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide |
|---|
| PubChem CID | 134609870 |
|---|
| Molecular Formula | C23H14ClF5N8O |
|---|
| Molecular Weight | 548.86 g/mol |
|---|
| Exact Mass | 548.09 |
|---|
| IUPAC Name | N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-[1-(1,1-difluoroethyl)isoquinolin-4-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide |
|---|
| SMILES | CC(F)(F)c1ncc(-n2ncc(C(=O)Nc3cnc(-n4nccn4)c(Cl)c3)c2C(F)(F)F)c2ccccc12 |
|---|
| InChI | InChI=1S/C23H14ClF5N8O/c1-22(25,26)18-14-5-3-2-4-13(14)17(11-30-18)36-19(23(27,28)29)15(10-34-36)21(38)35-12-8-16(24)20(31-9-12)37-32-6-7-33-37/h2-11H,1H3,(H,35,38) |
|---|
| InChIKey | PGHITADRPOJYJI-UHFFFAOYSA-N |
|---|
| XLogP | 5.43 |
|---|
| TPSA | 103.41 Ų |
|---|
| H-Bond Donors | 1 |
|---|
| H-Bond Acceptors | 8 |
|---|
| Rotatable Bonds | 5 |
|---|
| Heavy Atoms | 38 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 548.86 |
| LogP ≤ 5 | 5.43 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
Analyze N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-[1-(1,1-difluoroethyl)isoquinolin-4-yl]-5-(trifluoromethyl)pyrazole-4-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-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-[1-(1,1-difluoroethyl)isoquinolin-4-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-[1-(1,1-difluoroethyl)isoquinolin-4-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide (CID 134609870) is N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-[1-(1,1-difluoroethyl)isoquinolin-4-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-[1-(1,1-difluoroethyl)isoquinolin-4-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-[1-(1,1-difluoroethyl)isoquinolin-4-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide is CC(F)(F)c1ncc(-n2ncc(C(=O)Nc3cnc(-n4nccn4)c(Cl)c3)c2C(F)(F)F)c2ccccc12.
What is the InChIKey of N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-[1-(1,1-difluoroethyl)isoquinolin-4-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is PGHITADRPOJYJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14ClF5N8O/c1-22(25,26)18-14-5-3-2-4-13(14)17(11-30-18)36-19(23(27,28)29)15(10-34-36)21(38)35-12-8-16(24)20(31-9-12)37-32-6-7-33-37/h2-11H,1H3,(H,35,38).
What are the key properties of N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-[1-(1,1-difluoroethyl)isoquinolin-4-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide?
N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-[1-(1,1-difluoroethyl)isoquinolin-4-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 548.86 g/mol, XLogP of 5.43, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-[1-(1,1-difluoroethyl)isoquinolin-4-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 134609870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).