About (E)-3-[4-[(E)-2-cyclopropyl-2-(6-ethoxy-4-methyl-3-pyridinyl)-1-(3-fluoro-2H-indazol-5-yl)ethenyl]phenyl]prop-2-enoic acid
(E)-3-[4-[(E)-2-cyclopropyl-2-(6-ethoxy-4-methyl-3-pyridinyl)-1-(3-fluoro-2H-indazol-5-yl)ethenyl]phenyl]prop-2-enoic acid (PubChem CID 71745358) has the molecular formula C29H26FN3O3
and a molecular weight of 483.54 g/mol. Its IUPAC name is (E)-3-[4-[(E)-2-cyclopropyl-2-(6-ethoxy-4-methyl-3-pyridinyl)-1-(3-fluoro-2H-indazol-5-yl)ethenyl]phenyl]prop-2-enoic acid.
Molecular Properties
| Compound Name | (E)-3-[4-[(E)-2-cyclopropyl-2-(6-ethoxy-4-methyl-3-pyridinyl)-1-(3-fluoro-2H-indazol-5-yl)ethenyl]phenyl]prop-2-enoic acid |
|---|
| PubChem CID | 71745358 |
|---|
| Molecular Formula | C29H26FN3O3 |
|---|
| Molecular Weight | 483.54 g/mol |
|---|
| Exact Mass | 483.20 |
|---|
| IUPAC Name | (E)-3-[4-[(E)-2-cyclopropyl-2-(6-ethoxy-4-methyl-3-pyridinyl)-1-(3-fluoro-2H-indazol-5-yl)ethenyl]phenyl]prop-2-enoic acid |
|---|
| SMILES | CCOc1cc(C)c(/C(=C(\c2ccc(/C=C/C(=O)O)cc2)c2ccc3n[nH]c(F)c3c2)C2CC2)cn1 |
|---|
| InChI | InChI=1S/C29H26FN3O3/c1-3-36-25-14-17(2)23(16-31-25)28(20-9-10-20)27(19-7-4-18(5-8-19)6-13-26(34)35)21-11-12-24-22(15-21)29(30)33-32-24/h4-8,11-16,20H,3,9-10H2,1-2H3,(H,32,33)(H,34,35)/b13-6+,28-27+ |
|---|
| InChIKey | OKFNXOCTTUFGFU-GWYNGDBJSA-N |
|---|
| XLogP | 6.27 |
|---|
| TPSA | 88.10 Ų |
|---|
| H-Bond Donors | 2 |
|---|
| H-Bond Acceptors | 4 |
|---|
| Rotatable Bonds | 8 |
|---|
| Heavy Atoms | 36 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 483.54 |
| LogP ≤ 5 | 6.27 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
|---|
Analyze (E)-3-[4-[(E)-2-cyclopropyl-2-(6-ethoxy-4-methyl-3-pyridinyl)-1-(3-fluoro-2H-indazol-5-yl)ethenyl]phenyl]prop-2-enoic acid 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 (E)-3-[4-[(E)-2-cyclopropyl-2-(6-ethoxy-4-methyl-3-pyridinyl)-1-(3-fluoro-2H-indazol-5-yl)ethenyl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[(E)-2-cyclopropyl-2-(6-ethoxy-4-methyl-3-pyridinyl)-1-(3-fluoro-2H-indazol-5-yl)ethenyl]phenyl]prop-2-enoic acid (CID 71745358) is (E)-3-[4-[(E)-2-cyclopropyl-2-(6-ethoxy-4-methyl-3-pyridinyl)-1-(3-fluoro-2H-indazol-5-yl)ethenyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[(E)-2-cyclopropyl-2-(6-ethoxy-4-methyl-3-pyridinyl)-1-(3-fluoro-2H-indazol-5-yl)ethenyl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[(E)-2-cyclopropyl-2-(6-ethoxy-4-methyl-3-pyridinyl)-1-(3-fluoro-2H-indazol-5-yl)ethenyl]phenyl]prop-2-enoic acid is CCOc1cc(C)c(/C(=C(\c2ccc(/C=C/C(=O)O)cc2)c2ccc3n[nH]c(F)c3c2)C2CC2)cn1.
What is the InChIKey of (E)-3-[4-[(E)-2-cyclopropyl-2-(6-ethoxy-4-methyl-3-pyridinyl)-1-(3-fluoro-2H-indazol-5-yl)ethenyl]phenyl]prop-2-enoic acid?
The InChIKey is OKFNXOCTTUFGFU-GWYNGDBJSA-N. The full InChI is InChI=1S/C29H26FN3O3/c1-3-36-25-14-17(2)23(16-31-25)28(20-9-10-20)27(19-7-4-18(5-8-19)6-13-26(34)35)21-11-12-24-22(15-21)29(30)33-32-24/h4-8,11-16,20H,3,9-10H2,1-2H3,(H,32,33)(H,34,35)/b13-6+,28-27+.
What are the key properties of (E)-3-[4-[(E)-2-cyclopropyl-2-(6-ethoxy-4-methyl-3-pyridinyl)-1-(3-fluoro-2H-indazol-5-yl)ethenyl]phenyl]prop-2-enoic acid?
(E)-3-[4-[(E)-2-cyclopropyl-2-(6-ethoxy-4-methyl-3-pyridinyl)-1-(3-fluoro-2H-indazol-5-yl)ethenyl]phenyl]prop-2-enoic acid has a molecular weight of 483.54 g/mol, XLogP of 6.27, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[(E)-2-cyclopropyl-2-(6-ethoxy-4-methyl-3-pyridinyl)-1-(3-fluoro-2H-indazol-5-yl)ethenyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 71745358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).