About N-[4-amino-1-(4-methoxyphenyl)-3,4-dioxobutan-2-yl]-2-[3-(2-chloro-4-fluorophenyl)pyrazol-1-yl]pyridine-3-carboxamide
N-[4-amino-1-(4-methoxyphenyl)-3,4-dioxobutan-2-yl]-2-[3-(2-chloro-4-fluorophenyl)pyrazol-1-yl]pyridine-3-carboxamide (PubChem CID 66720116) has the molecular formula C26H21ClFN5O4
and a molecular weight of 521.94 g/mol. Its IUPAC name is N-[4-amino-1-(4-methoxyphenyl)-3,4-dioxobutan-2-yl]-2-[3-(2-chloro-4-fluorophenyl)pyrazol-1-yl]pyridine-3-carboxamide.
Molecular Properties
| Compound Name | N-[4-amino-1-(4-methoxyphenyl)-3,4-dioxobutan-2-yl]-2-[3-(2-chloro-4-fluorophenyl)pyrazol-1-yl]pyridine-3-carboxamide |
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| PubChem CID | 66720116 |
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| Molecular Formula | C26H21ClFN5O4 |
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| Molecular Weight | 521.94 g/mol |
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| Exact Mass | 521.13 |
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| IUPAC Name | N-[4-amino-1-(4-methoxyphenyl)-3,4-dioxobutan-2-yl]-2-[3-(2-chloro-4-fluorophenyl)pyrazol-1-yl]pyridine-3-carboxamide |
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| SMILES | COc1ccc(CC(NC(=O)c2cccnc2-n2ccc(-c3ccc(F)cc3Cl)n2)C(=O)C(N)=O)cc1 |
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| InChI | InChI=1S/C26H21ClFN5O4/c1-37-17-7-4-15(5-8-17)13-22(23(34)24(29)35)31-26(36)19-3-2-11-30-25(19)33-12-10-21(32-33)18-9-6-16(28)14-20(18)27/h2-12,14,22H,13H2,1H3,(H2,29,35)(H,31,36) |
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| InChIKey | WWRXRLXHVYOEML-UHFFFAOYSA-N |
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| XLogP | 3.13 |
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| TPSA | 129.20 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 521.94 |
| LogP ≤ 5 | 3.13 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'diketo_group', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[4-amino-1-(4-methoxyphenyl)-3,4-dioxobutan-2-yl]-2-[3-(2-chloro-4-fluorophenyl)pyrazol-1-yl]pyridine-3-carboxamide?
The IUPAC name of N-[4-amino-1-(4-methoxyphenyl)-3,4-dioxobutan-2-yl]-2-[3-(2-chloro-4-fluorophenyl)pyrazol-1-yl]pyridine-3-carboxamide (CID 66720116) is N-[4-amino-1-(4-methoxyphenyl)-3,4-dioxobutan-2-yl]-2-[3-(2-chloro-4-fluorophenyl)pyrazol-1-yl]pyridine-3-carboxamide.
What is the SMILES notation for N-[4-amino-1-(4-methoxyphenyl)-3,4-dioxobutan-2-yl]-2-[3-(2-chloro-4-fluorophenyl)pyrazol-1-yl]pyridine-3-carboxamide?
The canonical SMILES for N-[4-amino-1-(4-methoxyphenyl)-3,4-dioxobutan-2-yl]-2-[3-(2-chloro-4-fluorophenyl)pyrazol-1-yl]pyridine-3-carboxamide is COc1ccc(CC(NC(=O)c2cccnc2-n2ccc(-c3ccc(F)cc3Cl)n2)C(=O)C(N)=O)cc1.
What is the InChIKey of N-[4-amino-1-(4-methoxyphenyl)-3,4-dioxobutan-2-yl]-2-[3-(2-chloro-4-fluorophenyl)pyrazol-1-yl]pyridine-3-carboxamide?
The InChIKey is WWRXRLXHVYOEML-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClFN5O4/c1-37-17-7-4-15(5-8-17)13-22(23(34)24(29)35)31-26(36)19-3-2-11-30-25(19)33-12-10-21(32-33)18-9-6-16(28)14-20(18)27/h2-12,14,22H,13H2,1H3,(H2,29,35)(H,31,36).
What are the key properties of N-[4-amino-1-(4-methoxyphenyl)-3,4-dioxobutan-2-yl]-2-[3-(2-chloro-4-fluorophenyl)pyrazol-1-yl]pyridine-3-carboxamide?
N-[4-amino-1-(4-methoxyphenyl)-3,4-dioxobutan-2-yl]-2-[3-(2-chloro-4-fluorophenyl)pyrazol-1-yl]pyridine-3-carboxamide has a molecular weight of 521.94 g/mol, XLogP of 3.13, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-amino-1-(4-methoxyphenyl)-3,4-dioxobutan-2-yl]-2-[3-(2-chloro-4-fluorophenyl)pyrazol-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 66720116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).