About N-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]-5-[6-(pyridine-3-carbonylamino)pyrimidin-4-yl]oxyindole-1-carboxamide
N-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]-5-[6-(pyridine-3-carbonylamino)pyrimidin-4-yl]oxyindole-1-carboxamide (PubChem CID 67531824) has the molecular formula C30H24F3N7O4
and a molecular weight of 603.56 g/mol. Its IUPAC name is N-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]-5-[6-(pyridine-3-carbonylamino)pyrimidin-4-yl]oxyindole-1-carboxamide.
Molecular Properties
| Compound Name | N-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]-5-[6-(pyridine-3-carbonylamino)pyrimidin-4-yl]oxyindole-1-carboxamide |
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| PubChem CID | 67531824 |
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| Molecular Formula | C30H24F3N7O4 |
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| Molecular Weight | 603.56 g/mol |
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| Exact Mass | 603.18 |
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| IUPAC Name | N-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]-5-[6-(pyridine-3-carbonylamino)pyrimidin-4-yl]oxyindole-1-carboxamide |
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| SMILES | O=C(Nc1cc(Oc2ccc3c(ccn3C(=O)Nc3ccc(N4CCOCC4)c(C(F)(F)F)c3)c2)ncn1)c1cccnc1 |
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| InChI | InChI=1S/C30H24F3N7O4/c31-30(32,33)23-15-21(3-5-25(23)39-10-12-43-13-11-39)37-29(42)40-9-7-19-14-22(4-6-24(19)40)44-27-16-26(35-18-36-27)38-28(41)20-2-1-8-34-17-20/h1-9,14-18H,10-13H2,(H,37,42)(H,35,36,38,41) |
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| InChIKey | QSOSWKADMXUWBW-UHFFFAOYSA-N |
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| XLogP | 5.81 |
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| TPSA | 123.50 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 44 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 603.56 |
| LogP ≤ 5 | 5.81 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]-5-[6-(pyridine-3-carbonylamino)pyrimidin-4-yl]oxyindole-1-carboxamide?
The IUPAC name of N-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]-5-[6-(pyridine-3-carbonylamino)pyrimidin-4-yl]oxyindole-1-carboxamide (CID 67531824) is N-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]-5-[6-(pyridine-3-carbonylamino)pyrimidin-4-yl]oxyindole-1-carboxamide.
What is the SMILES notation for N-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]-5-[6-(pyridine-3-carbonylamino)pyrimidin-4-yl]oxyindole-1-carboxamide?
The canonical SMILES for N-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]-5-[6-(pyridine-3-carbonylamino)pyrimidin-4-yl]oxyindole-1-carboxamide is O=C(Nc1cc(Oc2ccc3c(ccn3C(=O)Nc3ccc(N4CCOCC4)c(C(F)(F)F)c3)c2)ncn1)c1cccnc1.
What is the InChIKey of N-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]-5-[6-(pyridine-3-carbonylamino)pyrimidin-4-yl]oxyindole-1-carboxamide?
The InChIKey is QSOSWKADMXUWBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24F3N7O4/c31-30(32,33)23-15-21(3-5-25(23)39-10-12-43-13-11-39)37-29(42)40-9-7-19-14-22(4-6-24(19)40)44-27-16-26(35-18-36-27)38-28(41)20-2-1-8-34-17-20/h1-9,14-18H,10-13H2,(H,37,42)(H,35,36,38,41).
What are the key properties of N-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]-5-[6-(pyridine-3-carbonylamino)pyrimidin-4-yl]oxyindole-1-carboxamide?
N-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]-5-[6-(pyridine-3-carbonylamino)pyrimidin-4-yl]oxyindole-1-carboxamide has a molecular weight of 603.56 g/mol, XLogP of 5.81, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]-5-[6-(pyridine-3-carbonylamino)pyrimidin-4-yl]oxyindole-1-carboxamide is sourced from PubChem (CID 67531824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).