About 2-[5-[3-[[5-fluoro-2-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]-methylamino]propoxy]-1H-indol-2-yl]acetic acid
2-[5-[3-[[5-fluoro-2-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]-methylamino]propoxy]-1H-indol-2-yl]acetic acid (PubChem CID 67244974) has the molecular formula C25H22F4N4O4
and a molecular weight of 518.47 g/mol. Its IUPAC name is 2-[5-[3-[[5-fluoro-2-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]-methylamino]propoxy]-1H-indol-2-yl]acetic acid.
Molecular Properties
| Compound Name | 2-[5-[3-[[5-fluoro-2-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]-methylamino]propoxy]-1H-indol-2-yl]acetic acid |
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| PubChem CID | 67244974 |
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| Molecular Formula | C25H22F4N4O4 |
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| Molecular Weight | 518.47 g/mol |
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| Exact Mass | 518.16 |
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| IUPAC Name | 2-[5-[3-[[5-fluoro-2-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]-methylamino]propoxy]-1H-indol-2-yl]acetic acid |
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| SMILES | CN(CCCOc1ccc2[nH]c(CC(=O)O)cc2c1)c1nc(-c2ccc(OC(F)(F)F)cc2)ncc1F |
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| InChI | InChI=1S/C25H22F4N4O4/c1-33(9-2-10-36-19-7-8-21-16(12-19)11-17(31-21)13-22(34)35)24-20(26)14-30-23(32-24)15-3-5-18(6-4-15)37-25(27,28)29/h3-8,11-12,14,31H,2,9-10,13H2,1H3,(H,34,35) |
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| InChIKey | QABMTYUDQNAZSL-UHFFFAOYSA-N |
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| XLogP | 5.20 |
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| TPSA | 100.57 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 10 |
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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 | 518.47 |
| LogP ≤ 5 | 5.20 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[5-[3-[[5-fluoro-2-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]-methylamino]propoxy]-1H-indol-2-yl]acetic acid?
The IUPAC name of 2-[5-[3-[[5-fluoro-2-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]-methylamino]propoxy]-1H-indol-2-yl]acetic acid (CID 67244974) is 2-[5-[3-[[5-fluoro-2-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]-methylamino]propoxy]-1H-indol-2-yl]acetic acid.
What is the SMILES notation for 2-[5-[3-[[5-fluoro-2-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]-methylamino]propoxy]-1H-indol-2-yl]acetic acid?
The canonical SMILES for 2-[5-[3-[[5-fluoro-2-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]-methylamino]propoxy]-1H-indol-2-yl]acetic acid is CN(CCCOc1ccc2[nH]c(CC(=O)O)cc2c1)c1nc(-c2ccc(OC(F)(F)F)cc2)ncc1F.
What is the InChIKey of 2-[5-[3-[[5-fluoro-2-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]-methylamino]propoxy]-1H-indol-2-yl]acetic acid?
The InChIKey is QABMTYUDQNAZSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F4N4O4/c1-33(9-2-10-36-19-7-8-21-16(12-19)11-17(31-21)13-22(34)35)24-20(26)14-30-23(32-24)15-3-5-18(6-4-15)37-25(27,28)29/h3-8,11-12,14,31H,2,9-10,13H2,1H3,(H,34,35).
What are the key properties of 2-[5-[3-[[5-fluoro-2-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]-methylamino]propoxy]-1H-indol-2-yl]acetic acid?
2-[5-[3-[[5-fluoro-2-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]-methylamino]propoxy]-1H-indol-2-yl]acetic acid has a molecular weight of 518.47 g/mol, XLogP of 5.20, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[3-[[5-fluoro-2-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]-methylamino]propoxy]-1H-indol-2-yl]acetic acid is sourced from PubChem (CID 67244974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).