About N-[5-chloro-6-(1-methylpiperidin-4-yl)oxy-3-pyridinyl]-1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide
N-[5-chloro-6-(1-methylpiperidin-4-yl)oxy-3-pyridinyl]-1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 134610136) has the molecular formula C25H22ClF3N6O2
and a molecular weight of 530.94 g/mol. Its IUPAC name is N-[5-chloro-6-(1-methylpiperidin-4-yl)oxy-3-pyridinyl]-1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide.
Molecular Properties
| Compound Name | N-[5-chloro-6-(1-methylpiperidin-4-yl)oxy-3-pyridinyl]-1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide |
|---|
| PubChem CID | 134610136 |
|---|
| Molecular Formula | C25H22ClF3N6O2 |
|---|
| Molecular Weight | 530.94 g/mol |
|---|
| Exact Mass | 530.14 |
|---|
| IUPAC Name | N-[5-chloro-6-(1-methylpiperidin-4-yl)oxy-3-pyridinyl]-1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide |
|---|
| SMILES | CN1CCC(Oc2ncc(NC(=O)c3cnn(-c4cncc5ccccc45)c3C(F)(F)F)cc2Cl)CC1 |
|---|
| InChI | InChI=1S/C25H22ClF3N6O2/c1-34-8-6-17(7-9-34)37-24-20(26)10-16(12-31-24)33-23(36)19-13-32-35(22(19)25(27,28)29)21-14-30-11-15-4-2-3-5-18(15)21/h2-5,10-14,17H,6-9H2,1H3,(H,33,36) |
|---|
| InChIKey | GYDNRNXLOHGNFW-UHFFFAOYSA-N |
|---|
| XLogP | 5.21 |
|---|
| TPSA | 85.17 Ų |
|---|
| H-Bond Donors | 1 |
|---|
| H-Bond Acceptors | 7 |
|---|
| Rotatable Bonds | 5 |
|---|
| Heavy Atoms | 37 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 530.94 |
| LogP ≤ 5 | 5.21 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
Analyze N-[5-chloro-6-(1-methylpiperidin-4-yl)oxy-3-pyridinyl]-1-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-(1-methylpiperidin-4-yl)oxy-3-pyridinyl]-1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of N-[5-chloro-6-(1-methylpiperidin-4-yl)oxy-3-pyridinyl]-1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide (CID 134610136) is N-[5-chloro-6-(1-methylpiperidin-4-yl)oxy-3-pyridinyl]-1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-[5-chloro-6-(1-methylpiperidin-4-yl)oxy-3-pyridinyl]-1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for N-[5-chloro-6-(1-methylpiperidin-4-yl)oxy-3-pyridinyl]-1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide is CN1CCC(Oc2ncc(NC(=O)c3cnn(-c4cncc5ccccc45)c3C(F)(F)F)cc2Cl)CC1.
What is the InChIKey of N-[5-chloro-6-(1-methylpiperidin-4-yl)oxy-3-pyridinyl]-1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is GYDNRNXLOHGNFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClF3N6O2/c1-34-8-6-17(7-9-34)37-24-20(26)10-16(12-31-24)33-23(36)19-13-32-35(22(19)25(27,28)29)21-14-30-11-15-4-2-3-5-18(15)21/h2-5,10-14,17H,6-9H2,1H3,(H,33,36).
What are the key properties of N-[5-chloro-6-(1-methylpiperidin-4-yl)oxy-3-pyridinyl]-1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide?
N-[5-chloro-6-(1-methylpiperidin-4-yl)oxy-3-pyridinyl]-1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 530.94 g/mol, XLogP of 5.21, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-6-(1-methylpiperidin-4-yl)oxy-3-pyridinyl]-1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 134610136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).