About 5-amino-3-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]-1-(1-prop-2-enoylpiperidin-3-yl)pyrazole-4-carboxamide
5-amino-3-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]-1-(1-prop-2-enoylpiperidin-3-yl)pyrazole-4-carboxamide (PubChem CID 118445281) has the molecular formula C23H22ClFN6O3
and a molecular weight of 484.92 g/mol. Its IUPAC name is 5-amino-3-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]-1-(1-prop-2-enoylpiperidin-3-yl)pyrazole-4-carboxamide.
Molecular Properties
| Compound Name | 5-amino-3-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]-1-(1-prop-2-enoylpiperidin-3-yl)pyrazole-4-carboxamide |
|---|
| PubChem CID | 118445281 |
|---|
| Molecular Formula | C23H22ClFN6O3 |
|---|
| Molecular Weight | 484.92 g/mol |
|---|
| Exact Mass | 484.14 |
|---|
| IUPAC Name | 5-amino-3-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]-1-(1-prop-2-enoylpiperidin-3-yl)pyrazole-4-carboxamide |
|---|
| SMILES | C=CC(=O)N1CCCC(n2nc(-c3ccc(Oc4ncc(Cl)cc4F)cc3)c(C(N)=O)c2N)C1 |
|---|
| InChI | InChI=1S/C23H22ClFN6O3/c1-2-18(32)30-9-3-4-15(12-30)31-21(26)19(22(27)33)20(29-31)13-5-7-16(8-6-13)34-23-17(25)10-14(24)11-28-23/h2,5-8,10-11,15H,1,3-4,9,12,26H2,(H2,27,33) |
|---|
| InChIKey | YMFKLMVUBGVUPG-UHFFFAOYSA-N |
|---|
| XLogP | 3.56 |
|---|
| TPSA | 129.36 Ų |
|---|
| H-Bond Donors | 2 |
|---|
| H-Bond Acceptors | 7 |
|---|
| Rotatable Bonds | 6 |
|---|
| Heavy Atoms | 34 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 484.92 |
| LogP ≤ 5 | 3.56 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
|---|
Analyze 5-amino-3-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]-1-(1-prop-2-enoylpiperidin-3-yl)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 5-amino-3-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]-1-(1-prop-2-enoylpiperidin-3-yl)pyrazole-4-carboxamide?
The IUPAC name of 5-amino-3-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]-1-(1-prop-2-enoylpiperidin-3-yl)pyrazole-4-carboxamide (CID 118445281) is 5-amino-3-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]-1-(1-prop-2-enoylpiperidin-3-yl)pyrazole-4-carboxamide.
What is the SMILES notation for 5-amino-3-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]-1-(1-prop-2-enoylpiperidin-3-yl)pyrazole-4-carboxamide?
The canonical SMILES for 5-amino-3-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]-1-(1-prop-2-enoylpiperidin-3-yl)pyrazole-4-carboxamide is C=CC(=O)N1CCCC(n2nc(-c3ccc(Oc4ncc(Cl)cc4F)cc3)c(C(N)=O)c2N)C1.
What is the InChIKey of 5-amino-3-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]-1-(1-prop-2-enoylpiperidin-3-yl)pyrazole-4-carboxamide?
The InChIKey is YMFKLMVUBGVUPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClFN6O3/c1-2-18(32)30-9-3-4-15(12-30)31-21(26)19(22(27)33)20(29-31)13-5-7-16(8-6-13)34-23-17(25)10-14(24)11-28-23/h2,5-8,10-11,15H,1,3-4,9,12,26H2,(H2,27,33).
What are the key properties of 5-amino-3-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]-1-(1-prop-2-enoylpiperidin-3-yl)pyrazole-4-carboxamide?
5-amino-3-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]-1-(1-prop-2-enoylpiperidin-3-yl)pyrazole-4-carboxamide has a molecular weight of 484.92 g/mol, XLogP of 3.56, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]-1-(1-prop-2-enoylpiperidin-3-yl)pyrazole-4-carboxamide is sourced from PubChem (CID 118445281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).