About 4-[[6-(5-chloro-2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-1-en-2-yl-4-pyridinyl]amino]pyridine-3-carboxylic acid
4-[[6-(5-chloro-2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-1-en-2-yl-4-pyridinyl]amino]pyridine-3-carboxylic acid (PubChem CID 118211213) has the molecular formula C25H24ClFN4O4
and a molecular weight of 498.94 g/mol. Its IUPAC name is 4-[[6-(5-chloro-2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-1-en-2-yl-4-pyridinyl]amino]pyridine-3-carboxylic acid.
Molecular Properties
| Compound Name | 4-[[6-(5-chloro-2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-1-en-2-yl-4-pyridinyl]amino]pyridine-3-carboxylic acid |
|---|
| PubChem CID | 118211213 |
|---|
| Molecular Formula | C25H24ClFN4O4 |
|---|
| Molecular Weight | 498.94 g/mol |
|---|
| Exact Mass | 498.15 |
|---|
| IUPAC Name | 4-[[6-(5-chloro-2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-1-en-2-yl-4-pyridinyl]amino]pyridine-3-carboxylic acid |
|---|
| SMILES | C=C(C)c1c(Nc2ccncc2C(=O)O)cc(-c2cc(Cl)ccc2F)nc1NC(=O)OC(C)(C)C |
|---|
| InChI | InChI=1S/C25H24ClFN4O4/c1-13(2)21-20(29-18-8-9-28-12-16(18)23(32)33)11-19(15-10-14(26)6-7-17(15)27)30-22(21)31-24(34)35-25(3,4)5/h6-12H,1H2,2-5H3,(H,32,33)(H2,28,29,30,31,34) |
|---|
| InChIKey | KKDRGFMTGFNCJK-UHFFFAOYSA-N |
|---|
| XLogP | 6.76 |
|---|
| TPSA | 113.44 Ų |
|---|
| H-Bond Donors | 3 |
|---|
| H-Bond Acceptors | 6 |
|---|
| Rotatable Bonds | 6 |
|---|
| Heavy Atoms | 35 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 498.94 |
| LogP ≤ 5 | 6.76 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 6 |
Analyze 4-[[6-(5-chloro-2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-1-en-2-yl-4-pyridinyl]amino]pyridine-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 4-[[6-(5-chloro-2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-1-en-2-yl-4-pyridinyl]amino]pyridine-3-carboxylic acid?
The IUPAC name of 4-[[6-(5-chloro-2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-1-en-2-yl-4-pyridinyl]amino]pyridine-3-carboxylic acid (CID 118211213) is 4-[[6-(5-chloro-2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-1-en-2-yl-4-pyridinyl]amino]pyridine-3-carboxylic acid.
What is the SMILES notation for 4-[[6-(5-chloro-2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-1-en-2-yl-4-pyridinyl]amino]pyridine-3-carboxylic acid?
The canonical SMILES for 4-[[6-(5-chloro-2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-1-en-2-yl-4-pyridinyl]amino]pyridine-3-carboxylic acid is C=C(C)c1c(Nc2ccncc2C(=O)O)cc(-c2cc(Cl)ccc2F)nc1NC(=O)OC(C)(C)C.
What is the InChIKey of 4-[[6-(5-chloro-2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-1-en-2-yl-4-pyridinyl]amino]pyridine-3-carboxylic acid?
The InChIKey is KKDRGFMTGFNCJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClFN4O4/c1-13(2)21-20(29-18-8-9-28-12-16(18)23(32)33)11-19(15-10-14(26)6-7-17(15)27)30-22(21)31-24(34)35-25(3,4)5/h6-12H,1H2,2-5H3,(H,32,33)(H2,28,29,30,31,34).
What are the key properties of 4-[[6-(5-chloro-2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-1-en-2-yl-4-pyridinyl]amino]pyridine-3-carboxylic acid?
4-[[6-(5-chloro-2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-1-en-2-yl-4-pyridinyl]amino]pyridine-3-carboxylic acid has a molecular weight of 498.94 g/mol, XLogP of 6.76, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-(5-chloro-2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-1-en-2-yl-4-pyridinyl]amino]pyridine-3-carboxylic acid is sourced from PubChem (CID 118211213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).