About N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-5-[3-piperazin-1-yl-5-(trifluoromethyl)anilino]pyridine-2-carbohydrazide
N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-5-[3-piperazin-1-yl-5-(trifluoromethyl)anilino]pyridine-2-carbohydrazide (PubChem CID 58876766) has the molecular formula C25H27F4N9O2
and a molecular weight of 561.54 g/mol. Its IUPAC name is N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-5-[3-piperazin-1-yl-5-(trifluoromethyl)anilino]pyridine-2-carbohydrazide.
Molecular Properties
| Compound Name | N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-5-[3-piperazin-1-yl-5-(trifluoromethyl)anilino]pyridine-2-carbohydrazide |
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| PubChem CID | 58876766 |
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| Molecular Formula | C25H27F4N9O2 |
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| Molecular Weight | 561.54 g/mol |
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| Exact Mass | 561.22 |
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| IUPAC Name | N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-5-[3-piperazin-1-yl-5-(trifluoromethyl)anilino]pyridine-2-carbohydrazide |
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| SMILES | O=C(NNc1ncc(F)c(N2CCOCC2)n1)c1ccc(Nc2cc(N3CCNCC3)cc(C(F)(F)F)c2)cn1 |
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| InChI | InChI=1S/C25H27F4N9O2/c26-20-15-32-24(34-22(20)38-7-9-40-10-8-38)36-35-23(39)21-2-1-17(14-31-21)33-18-11-16(25(27,28)29)12-19(13-18)37-5-3-30-4-6-37/h1-2,11-15,30,33H,3-10H2,(H,35,39)(H,32,34,36) |
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| InChIKey | RFGLGMQFYKLBHV-UHFFFAOYSA-N |
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| XLogP | 2.78 |
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| TPSA | 119.57 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 561.54 |
| LogP ≤ 5 | 2.78 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 10 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-5-[3-piperazin-1-yl-5-(trifluoromethyl)anilino]pyridine-2-carbohydrazide?
The IUPAC name of N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-5-[3-piperazin-1-yl-5-(trifluoromethyl)anilino]pyridine-2-carbohydrazide (CID 58876766) is N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-5-[3-piperazin-1-yl-5-(trifluoromethyl)anilino]pyridine-2-carbohydrazide.
What is the SMILES notation for N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-5-[3-piperazin-1-yl-5-(trifluoromethyl)anilino]pyridine-2-carbohydrazide?
The canonical SMILES for N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-5-[3-piperazin-1-yl-5-(trifluoromethyl)anilino]pyridine-2-carbohydrazide is O=C(NNc1ncc(F)c(N2CCOCC2)n1)c1ccc(Nc2cc(N3CCNCC3)cc(C(F)(F)F)c2)cn1.
What is the InChIKey of N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-5-[3-piperazin-1-yl-5-(trifluoromethyl)anilino]pyridine-2-carbohydrazide?
The InChIKey is RFGLGMQFYKLBHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F4N9O2/c26-20-15-32-24(34-22(20)38-7-9-40-10-8-38)36-35-23(39)21-2-1-17(14-31-21)33-18-11-16(25(27,28)29)12-19(13-18)37-5-3-30-4-6-37/h1-2,11-15,30,33H,3-10H2,(H,35,39)(H,32,34,36).
What are the key properties of N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-5-[3-piperazin-1-yl-5-(trifluoromethyl)anilino]pyridine-2-carbohydrazide?
N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-5-[3-piperazin-1-yl-5-(trifluoromethyl)anilino]pyridine-2-carbohydrazide has a molecular weight of 561.54 g/mol, XLogP of 2.78, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-5-[3-piperazin-1-yl-5-(trifluoromethyl)anilino]pyridine-2-carbohydrazide is sourced from PubChem (CID 58876766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).