About (E)-3-[3-[2-(3-chloro-4-fluoroanilino)-4-[3-(difluoromethyl)-5-methylpyrazol-1-yl]pyrimidin-5-yl]phenyl]prop-2-enoic acid
(E)-3-[3-[2-(3-chloro-4-fluoroanilino)-4-[3-(difluoromethyl)-5-methylpyrazol-1-yl]pyrimidin-5-yl]phenyl]prop-2-enoic acid (PubChem CID 59353275) has the molecular formula C24H17ClF3N5O2
and a molecular weight of 499.88 g/mol. Its IUPAC name is (E)-3-[3-[2-(3-chloro-4-fluoroanilino)-4-[3-(difluoromethyl)-5-methylpyrazol-1-yl]pyrimidin-5-yl]phenyl]prop-2-enoic acid.
Molecular Properties
| Compound Name | (E)-3-[3-[2-(3-chloro-4-fluoroanilino)-4-[3-(difluoromethyl)-5-methylpyrazol-1-yl]pyrimidin-5-yl]phenyl]prop-2-enoic acid |
|---|
| PubChem CID | 59353275 |
|---|
| Molecular Formula | C24H17ClF3N5O2 |
|---|
| Molecular Weight | 499.88 g/mol |
|---|
| Exact Mass | 499.10 |
|---|
| IUPAC Name | (E)-3-[3-[2-(3-chloro-4-fluoroanilino)-4-[3-(difluoromethyl)-5-methylpyrazol-1-yl]pyrimidin-5-yl]phenyl]prop-2-enoic acid |
|---|
| SMILES | Cc1cc(C(F)F)nn1-c1nc(Nc2ccc(F)c(Cl)c2)ncc1-c1cccc(/C=C/C(=O)O)c1 |
|---|
| InChI | InChI=1S/C24H17ClF3N5O2/c1-13-9-20(22(27)28)32-33(13)23-17(15-4-2-3-14(10-15)5-8-21(34)35)12-29-24(31-23)30-16-6-7-19(26)18(25)11-16/h2-12,22H,1H3,(H,34,35)(H,29,30,31)/b8-5+ |
|---|
| InChIKey | NXFOKRFTHXOMNB-VMPITWQZSA-N |
|---|
| XLogP | 6.21 |
|---|
| TPSA | 92.93 Ų |
|---|
| H-Bond Donors | 2 |
|---|
| H-Bond Acceptors | 6 |
|---|
| Rotatable Bonds | 7 |
|---|
| Heavy Atoms | 35 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 499.88 |
| LogP ≤ 5 | 6.21 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
|---|
Analyze (E)-3-[3-[2-(3-chloro-4-fluoroanilino)-4-[3-(difluoromethyl)-5-methylpyrazol-1-yl]pyrimidin-5-yl]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-[3-[2-(3-chloro-4-fluoroanilino)-4-[3-(difluoromethyl)-5-methylpyrazol-1-yl]pyrimidin-5-yl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-[2-(3-chloro-4-fluoroanilino)-4-[3-(difluoromethyl)-5-methylpyrazol-1-yl]pyrimidin-5-yl]phenyl]prop-2-enoic acid (CID 59353275) is (E)-3-[3-[2-(3-chloro-4-fluoroanilino)-4-[3-(difluoromethyl)-5-methylpyrazol-1-yl]pyrimidin-5-yl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-[2-(3-chloro-4-fluoroanilino)-4-[3-(difluoromethyl)-5-methylpyrazol-1-yl]pyrimidin-5-yl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-[2-(3-chloro-4-fluoroanilino)-4-[3-(difluoromethyl)-5-methylpyrazol-1-yl]pyrimidin-5-yl]phenyl]prop-2-enoic acid is Cc1cc(C(F)F)nn1-c1nc(Nc2ccc(F)c(Cl)c2)ncc1-c1cccc(/C=C/C(=O)O)c1.
What is the InChIKey of (E)-3-[3-[2-(3-chloro-4-fluoroanilino)-4-[3-(difluoromethyl)-5-methylpyrazol-1-yl]pyrimidin-5-yl]phenyl]prop-2-enoic acid?
The InChIKey is NXFOKRFTHXOMNB-VMPITWQZSA-N. The full InChI is InChI=1S/C24H17ClF3N5O2/c1-13-9-20(22(27)28)32-33(13)23-17(15-4-2-3-14(10-15)5-8-21(34)35)12-29-24(31-23)30-16-6-7-19(26)18(25)11-16/h2-12,22H,1H3,(H,34,35)(H,29,30,31)/b8-5+.
What are the key properties of (E)-3-[3-[2-(3-chloro-4-fluoroanilino)-4-[3-(difluoromethyl)-5-methylpyrazol-1-yl]pyrimidin-5-yl]phenyl]prop-2-enoic acid?
(E)-3-[3-[2-(3-chloro-4-fluoroanilino)-4-[3-(difluoromethyl)-5-methylpyrazol-1-yl]pyrimidin-5-yl]phenyl]prop-2-enoic acid has a molecular weight of 499.88 g/mol, XLogP of 6.21, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-[2-(3-chloro-4-fluoroanilino)-4-[3-(difluoromethyl)-5-methylpyrazol-1-yl]pyrimidin-5-yl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 59353275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).