About 3-[[4-[1-[3-(2-methoxypyrimidin-4-yl)-6-[4-(trifluoromethoxy)phenyl]indazol-1-yl]ethyl]benzoyl]amino]propanoic acid
3-[[4-[1-[3-(2-methoxypyrimidin-4-yl)-6-[4-(trifluoromethoxy)phenyl]indazol-1-yl]ethyl]benzoyl]amino]propanoic acid (PubChem CID 122189707) has the molecular formula C31H26F3N5O5
and a molecular weight of 605.57 g/mol. Its IUPAC name is 3-[[4-[1-[3-(2-methoxypyrimidin-4-yl)-6-[4-(trifluoromethoxy)phenyl]indazol-1-yl]ethyl]benzoyl]amino]propanoic acid.
Molecular Properties
| Compound Name | 3-[[4-[1-[3-(2-methoxypyrimidin-4-yl)-6-[4-(trifluoromethoxy)phenyl]indazol-1-yl]ethyl]benzoyl]amino]propanoic acid |
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| PubChem CID | 122189707 |
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| Molecular Formula | C31H26F3N5O5 |
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| Molecular Weight | 605.57 g/mol |
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| Exact Mass | 605.19 |
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| IUPAC Name | 3-[[4-[1-[3-(2-methoxypyrimidin-4-yl)-6-[4-(trifluoromethoxy)phenyl]indazol-1-yl]ethyl]benzoyl]amino]propanoic acid |
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| SMILES | COc1nccc(-c2nn(C(C)c3ccc(C(=O)NCCC(=O)O)cc3)c3cc(-c4ccc(OC(F)(F)F)cc4)ccc23)n1 |
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| InChI | InChI=1S/C31H26F3N5O5/c1-18(19-3-5-21(6-4-19)29(42)35-16-14-27(40)41)39-26-17-22(20-7-10-23(11-8-20)44-31(32,33)34)9-12-24(26)28(38-39)25-13-15-36-30(37-25)43-2/h3-13,15,17-18H,14,16H2,1-2H3,(H,35,42)(H,40,41) |
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| InChIKey | KRGCJQVFOGAQKA-UHFFFAOYSA-N |
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| XLogP | 5.88 |
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| TPSA | 128.46 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 10 |
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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 | 605.57 |
| LogP ≤ 5 | 5.88 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of 3-[[4-[1-[3-(2-methoxypyrimidin-4-yl)-6-[4-(trifluoromethoxy)phenyl]indazol-1-yl]ethyl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[1-[3-(2-methoxypyrimidin-4-yl)-6-[4-(trifluoromethoxy)phenyl]indazol-1-yl]ethyl]benzoyl]amino]propanoic acid (CID 122189707) is 3-[[4-[1-[3-(2-methoxypyrimidin-4-yl)-6-[4-(trifluoromethoxy)phenyl]indazol-1-yl]ethyl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[1-[3-(2-methoxypyrimidin-4-yl)-6-[4-(trifluoromethoxy)phenyl]indazol-1-yl]ethyl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[1-[3-(2-methoxypyrimidin-4-yl)-6-[4-(trifluoromethoxy)phenyl]indazol-1-yl]ethyl]benzoyl]amino]propanoic acid is COc1nccc(-c2nn(C(C)c3ccc(C(=O)NCCC(=O)O)cc3)c3cc(-c4ccc(OC(F)(F)F)cc4)ccc23)n1.
What is the InChIKey of 3-[[4-[1-[3-(2-methoxypyrimidin-4-yl)-6-[4-(trifluoromethoxy)phenyl]indazol-1-yl]ethyl]benzoyl]amino]propanoic acid?
The InChIKey is KRGCJQVFOGAQKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26F3N5O5/c1-18(19-3-5-21(6-4-19)29(42)35-16-14-27(40)41)39-26-17-22(20-7-10-23(11-8-20)44-31(32,33)34)9-12-24(26)28(38-39)25-13-15-36-30(37-25)43-2/h3-13,15,17-18H,14,16H2,1-2H3,(H,35,42)(H,40,41).
What are the key properties of 3-[[4-[1-[3-(2-methoxypyrimidin-4-yl)-6-[4-(trifluoromethoxy)phenyl]indazol-1-yl]ethyl]benzoyl]amino]propanoic acid?
3-[[4-[1-[3-(2-methoxypyrimidin-4-yl)-6-[4-(trifluoromethoxy)phenyl]indazol-1-yl]ethyl]benzoyl]amino]propanoic acid has a molecular weight of 605.57 g/mol, XLogP of 5.88, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[1-[3-(2-methoxypyrimidin-4-yl)-6-[4-(trifluoromethoxy)phenyl]indazol-1-yl]ethyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 122189707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).