About 1-[2-[2-amino-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-4-yl]oxyethyl]-2-oxopyridine-3-carboxylic acid
1-[2-[2-amino-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-4-yl]oxyethyl]-2-oxopyridine-3-carboxylic acid (PubChem CID 162480886) has the molecular formula C25H20F3N5O4
and a molecular weight of 511.46 g/mol. Its IUPAC name is 1-[2-[2-amino-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-4-yl]oxyethyl]-2-oxopyridine-3-carboxylic acid.
Molecular Properties
| Compound Name | 1-[2-[2-amino-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-4-yl]oxyethyl]-2-oxopyridine-3-carboxylic acid |
|---|
| PubChem CID | 162480886 |
|---|
| Molecular Formula | C25H20F3N5O4 |
|---|
| Molecular Weight | 511.46 g/mol |
|---|
| Exact Mass | 511.15 |
|---|
| IUPAC Name | 1-[2-[2-amino-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-4-yl]oxyethyl]-2-oxopyridine-3-carboxylic acid |
|---|
| SMILES | Cc1cc(-c2c(OCCn3cccc(C(=O)O)c3=O)nc(N)nc2-c2ccc(F)cc2)cc(C(F)F)n1 |
|---|
| InChI | InChI=1S/C25H20F3N5O4/c1-13-11-15(12-18(30-13)21(27)28)19-20(14-4-6-16(26)7-5-14)31-25(29)32-22(19)37-10-9-33-8-2-3-17(23(33)34)24(35)36/h2-8,11-12,21H,9-10H2,1H3,(H,35,36)(H2,29,31,32) |
|---|
| InChIKey | NNXLPLNMSIYPFP-UHFFFAOYSA-N |
|---|
| XLogP | 4.11 |
|---|
| TPSA | 133.22 Ų |
|---|
| H-Bond Donors | 2 |
|---|
| H-Bond Acceptors | 8 |
|---|
| Rotatable Bonds | 8 |
|---|
| Heavy Atoms | 37 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 511.46 |
| LogP ≤ 5 | 4.11 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
Analyze 1-[2-[2-amino-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-4-yl]oxyethyl]-2-oxopyridine-3-carboxylic 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 1-[2-[2-amino-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-4-yl]oxyethyl]-2-oxopyridine-3-carboxylic acid?
The IUPAC name of 1-[2-[2-amino-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-4-yl]oxyethyl]-2-oxopyridine-3-carboxylic acid (CID 162480886) is 1-[2-[2-amino-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-4-yl]oxyethyl]-2-oxopyridine-3-carboxylic acid.
What is the SMILES notation for 1-[2-[2-amino-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-4-yl]oxyethyl]-2-oxopyridine-3-carboxylic acid?
The canonical SMILES for 1-[2-[2-amino-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-4-yl]oxyethyl]-2-oxopyridine-3-carboxylic acid is Cc1cc(-c2c(OCCn3cccc(C(=O)O)c3=O)nc(N)nc2-c2ccc(F)cc2)cc(C(F)F)n1.
What is the InChIKey of 1-[2-[2-amino-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-4-yl]oxyethyl]-2-oxopyridine-3-carboxylic acid?
The InChIKey is NNXLPLNMSIYPFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F3N5O4/c1-13-11-15(12-18(30-13)21(27)28)19-20(14-4-6-16(26)7-5-14)31-25(29)32-22(19)37-10-9-33-8-2-3-17(23(33)34)24(35)36/h2-8,11-12,21H,9-10H2,1H3,(H,35,36)(H2,29,31,32).
What are the key properties of 1-[2-[2-amino-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-4-yl]oxyethyl]-2-oxopyridine-3-carboxylic acid?
1-[2-[2-amino-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-4-yl]oxyethyl]-2-oxopyridine-3-carboxylic acid has a molecular weight of 511.46 g/mol, XLogP of 4.11, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-amino-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-4-yl]oxyethyl]-2-oxopyridine-3-carboxylic acid is sourced from PubChem (CID 162480886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).