About 4-[[(2S)-2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]propanoyl]amino]-2-fluorobenzamide
4-[[(2S)-2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]propanoyl]amino]-2-fluorobenzamide (PubChem CID 135205642) has the molecular formula C24H19Cl2FN6O4
and a molecular weight of 545.36 g/mol. Its IUPAC name is 4-[[(2S)-2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]propanoyl]amino]-2-fluorobenzamide.
Molecular Properties
| Compound Name | 4-[[(2S)-2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]propanoyl]amino]-2-fluorobenzamide |
|---|
| PubChem CID | 135205642 |
|---|
| Molecular Formula | C24H19Cl2FN6O4 |
|---|
| Molecular Weight | 545.36 g/mol |
|---|
| Exact Mass | 544.08 |
|---|
| IUPAC Name | 4-[[(2S)-2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]propanoyl]amino]-2-fluorobenzamide |
|---|
| SMILES | COc1cn([C@@H](C)C(=O)Nc2ccc(C(N)=O)c(F)c2)c(=O)cc1-c1cc(Cl)ccc1-n1cc(Cl)nn1 |
|---|
| InChI | InChI=1S/C24H19Cl2FN6O4/c1-12(24(36)29-14-4-5-15(23(28)35)18(27)8-14)32-10-20(37-2)17(9-22(32)34)16-7-13(25)3-6-19(16)33-11-21(26)30-31-33/h3-12H,1-2H3,(H2,28,35)(H,29,36)/t12-/m0/s1 |
|---|
| InChIKey | QGNJMTPKSKWTBQ-LBPRGKRZSA-N |
|---|
| XLogP | 3.85 |
|---|
| TPSA | 134.13 Ų |
|---|
| H-Bond Donors | 2 |
|---|
| H-Bond Acceptors | 8 |
|---|
| Rotatable Bonds | 7 |
|---|
| Heavy Atoms | 37 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 545.36 |
| LogP ≤ 5 | 3.85 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
Analyze 4-[[(2S)-2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]propanoyl]amino]-2-fluorobenzamide 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 4-[[(2S)-2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]propanoyl]amino]-2-fluorobenzamide?
The IUPAC name of 4-[[(2S)-2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]propanoyl]amino]-2-fluorobenzamide (CID 135205642) is 4-[[(2S)-2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]propanoyl]amino]-2-fluorobenzamide.
What is the SMILES notation for 4-[[(2S)-2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]propanoyl]amino]-2-fluorobenzamide?
The canonical SMILES for 4-[[(2S)-2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]propanoyl]amino]-2-fluorobenzamide is COc1cn([C@@H](C)C(=O)Nc2ccc(C(N)=O)c(F)c2)c(=O)cc1-c1cc(Cl)ccc1-n1cc(Cl)nn1.
What is the InChIKey of 4-[[(2S)-2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]propanoyl]amino]-2-fluorobenzamide?
The InChIKey is QGNJMTPKSKWTBQ-LBPRGKRZSA-N. The full InChI is InChI=1S/C24H19Cl2FN6O4/c1-12(24(36)29-14-4-5-15(23(28)35)18(27)8-14)32-10-20(37-2)17(9-22(32)34)16-7-13(25)3-6-19(16)33-11-21(26)30-31-33/h3-12H,1-2H3,(H2,28,35)(H,29,36)/t12-/m0/s1.
What are the key properties of 4-[[(2S)-2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]propanoyl]amino]-2-fluorobenzamide?
4-[[(2S)-2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]propanoyl]amino]-2-fluorobenzamide has a molecular weight of 545.36 g/mol, XLogP of 3.85, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S)-2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]propanoyl]amino]-2-fluorobenzamide is sourced from PubChem (CID 135205642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).