About N-(2-aminophenyl)-6-[4-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)-2-pyridinyl]amino]pyrazol-1-yl]hexanamide
N-(2-aminophenyl)-6-[4-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)-2-pyridinyl]amino]pyrazol-1-yl]hexanamide (PubChem CID 177378998) has the molecular formula C27H28F2N6O2
and a molecular weight of 506.56 g/mol. Its IUPAC name is N-(2-aminophenyl)-6-[4-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)-2-pyridinyl]amino]pyrazol-1-yl]hexanamide.
Molecular Properties
| Compound Name | N-(2-aminophenyl)-6-[4-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)-2-pyridinyl]amino]pyrazol-1-yl]hexanamide |
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| PubChem CID | 177378998 |
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| Molecular Formula | C27H28F2N6O2 |
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| Molecular Weight | 506.56 g/mol |
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| Exact Mass | 506.22 |
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| IUPAC Name | N-(2-aminophenyl)-6-[4-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)-2-pyridinyl]amino]pyrazol-1-yl]hexanamide |
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| SMILES | COc1cc(F)ccc1-c1cc(Nc2cnn(CCCCCC(=O)Nc3ccccc3N)c2)ncc1F |
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| InChI | InChI=1S/C27H28F2N6O2/c1-37-25-13-18(28)10-11-20(25)21-14-26(31-16-22(21)29)33-19-15-32-35(17-19)12-6-2-3-9-27(36)34-24-8-5-4-7-23(24)30/h4-5,7-8,10-11,13-17H,2-3,6,9,12,30H2,1H3,(H,31,33)(H,34,36) |
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| InChIKey | NDKHMYBAMGWNKK-UHFFFAOYSA-N |
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| XLogP | 5.76 |
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| TPSA | 107.09 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 506.56 |
| LogP ≤ 5 | 5.76 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-(2-aminophenyl)-6-[4-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)-2-pyridinyl]amino]pyrazol-1-yl]hexanamide?
The IUPAC name of N-(2-aminophenyl)-6-[4-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)-2-pyridinyl]amino]pyrazol-1-yl]hexanamide (CID 177378998) is N-(2-aminophenyl)-6-[4-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)-2-pyridinyl]amino]pyrazol-1-yl]hexanamide.
What is the SMILES notation for N-(2-aminophenyl)-6-[4-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)-2-pyridinyl]amino]pyrazol-1-yl]hexanamide?
The canonical SMILES for N-(2-aminophenyl)-6-[4-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)-2-pyridinyl]amino]pyrazol-1-yl]hexanamide is COc1cc(F)ccc1-c1cc(Nc2cnn(CCCCCC(=O)Nc3ccccc3N)c2)ncc1F.
What is the InChIKey of N-(2-aminophenyl)-6-[4-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)-2-pyridinyl]amino]pyrazol-1-yl]hexanamide?
The InChIKey is NDKHMYBAMGWNKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F2N6O2/c1-37-25-13-18(28)10-11-20(25)21-14-26(31-16-22(21)29)33-19-15-32-35(17-19)12-6-2-3-9-27(36)34-24-8-5-4-7-23(24)30/h4-5,7-8,10-11,13-17H,2-3,6,9,12,30H2,1H3,(H,31,33)(H,34,36).
What are the key properties of N-(2-aminophenyl)-6-[4-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)-2-pyridinyl]amino]pyrazol-1-yl]hexanamide?
N-(2-aminophenyl)-6-[4-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)-2-pyridinyl]amino]pyrazol-1-yl]hexanamide has a molecular weight of 506.56 g/mol, XLogP of 5.76, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminophenyl)-6-[4-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)-2-pyridinyl]amino]pyrazol-1-yl]hexanamide is sourced from PubChem (CID 177378998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).