About N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-5-[4-pyrimidin-4-yl-3-(trifluoromethyl)anilino]pyridine-2-carbohydrazide
N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-5-[4-pyrimidin-4-yl-3-(trifluoromethyl)anilino]pyridine-2-carbohydrazide (PubChem CID 58877104) has the molecular formula C25H21F4N9O2
and a molecular weight of 555.50 g/mol. Its IUPAC name is N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-5-[4-pyrimidin-4-yl-3-(trifluoromethyl)anilino]pyridine-2-carbohydrazide.
Molecular Properties
| Compound Name | N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-5-[4-pyrimidin-4-yl-3-(trifluoromethyl)anilino]pyridine-2-carbohydrazide |
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| PubChem CID | 58877104 |
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| Molecular Formula | C25H21F4N9O2 |
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| Molecular Weight | 555.50 g/mol |
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| Exact Mass | 555.18 |
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| IUPAC Name | N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-5-[4-pyrimidin-4-yl-3-(trifluoromethyl)anilino]pyridine-2-carbohydrazide |
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| SMILES | O=C(NNc1ncc(F)c(N2CCOCC2)n1)c1ccc(Nc2ccc(-c3ccncn3)c(C(F)(F)F)c2)cn1 |
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| InChI | InChI=1S/C25H21F4N9O2/c26-19-13-32-24(35-22(19)38-7-9-40-10-8-38)37-36-23(39)21-4-2-16(12-31-21)34-15-1-3-17(18(11-15)25(27,28)29)20-5-6-30-14-33-20/h1-6,11-14,34H,7-10H2,(H,36,39)(H,32,35,37) |
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| InChIKey | KDRROLYQGKHFGY-UHFFFAOYSA-N |
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| XLogP | 3.82 |
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| TPSA | 130.08 Ų |
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| H-Bond Donors | 3 |
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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 | 555.50 |
| LogP ≤ 5 | 3.82 |
| H-Bond Donors ≤ 5 | 3 |
| 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-[4-pyrimidin-4-yl-3-(trifluoromethyl)anilino]pyridine-2-carbohydrazide?
The IUPAC name of N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-5-[4-pyrimidin-4-yl-3-(trifluoromethyl)anilino]pyridine-2-carbohydrazide (CID 58877104) is N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-5-[4-pyrimidin-4-yl-3-(trifluoromethyl)anilino]pyridine-2-carbohydrazide.
What is the SMILES notation for N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-5-[4-pyrimidin-4-yl-3-(trifluoromethyl)anilino]pyridine-2-carbohydrazide?
The canonical SMILES for N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-5-[4-pyrimidin-4-yl-3-(trifluoromethyl)anilino]pyridine-2-carbohydrazide is O=C(NNc1ncc(F)c(N2CCOCC2)n1)c1ccc(Nc2ccc(-c3ccncn3)c(C(F)(F)F)c2)cn1.
What is the InChIKey of N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-5-[4-pyrimidin-4-yl-3-(trifluoromethyl)anilino]pyridine-2-carbohydrazide?
The InChIKey is KDRROLYQGKHFGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F4N9O2/c26-19-13-32-24(35-22(19)38-7-9-40-10-8-38)37-36-23(39)21-4-2-16(12-31-21)34-15-1-3-17(18(11-15)25(27,28)29)20-5-6-30-14-33-20/h1-6,11-14,34H,7-10H2,(H,36,39)(H,32,35,37).
What are the key properties of N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-5-[4-pyrimidin-4-yl-3-(trifluoromethyl)anilino]pyridine-2-carbohydrazide?
N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-5-[4-pyrimidin-4-yl-3-(trifluoromethyl)anilino]pyridine-2-carbohydrazide has a molecular weight of 555.50 g/mol, XLogP of 3.82, 7 rotatable bonds, 3 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-[4-pyrimidin-4-yl-3-(trifluoromethyl)anilino]pyridine-2-carbohydrazide is sourced from PubChem (CID 58877104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).