About 3-[[4-[1-[3-(6-methoxy-3-pyridinyl)-6-[4-(trifluoromethoxy)phenyl]indazol-1-yl]ethyl]benzoyl]amino]propanoic acid
3-[[4-[1-[3-(6-methoxy-3-pyridinyl)-6-[4-(trifluoromethoxy)phenyl]indazol-1-yl]ethyl]benzoyl]amino]propanoic acid (PubChem CID 122189699) has the molecular formula C32H27F3N4O5
and a molecular weight of 604.58 g/mol. Its IUPAC name is 3-[[4-[1-[3-(6-methoxy-3-pyridinyl)-6-[4-(trifluoromethoxy)phenyl]indazol-1-yl]ethyl]benzoyl]amino]propanoic acid.
Molecular Properties
| Compound Name | 3-[[4-[1-[3-(6-methoxy-3-pyridinyl)-6-[4-(trifluoromethoxy)phenyl]indazol-1-yl]ethyl]benzoyl]amino]propanoic acid |
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| PubChem CID | 122189699 |
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| Molecular Formula | C32H27F3N4O5 |
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| Molecular Weight | 604.58 g/mol |
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| Exact Mass | 604.19 |
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| IUPAC Name | 3-[[4-[1-[3-(6-methoxy-3-pyridinyl)-6-[4-(trifluoromethoxy)phenyl]indazol-1-yl]ethyl]benzoyl]amino]propanoic acid |
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| SMILES | COc1ccc(-c2nn(C(C)c3ccc(C(=O)NCCC(=O)O)cc3)c3cc(-c4ccc(OC(F)(F)F)cc4)ccc23)cn1 |
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| InChI | InChI=1S/C32H27F3N4O5/c1-19(20-3-5-22(6-4-20)31(42)36-16-15-29(40)41)39-27-17-23(21-7-11-25(12-8-21)44-32(33,34)35)9-13-26(27)30(38-39)24-10-14-28(43-2)37-18-24/h3-14,17-19H,15-16H2,1-2H3,(H,36,42)(H,40,41) |
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| InChIKey | WATGTXVHHAETQR-UHFFFAOYSA-N |
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| XLogP | 6.49 |
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| TPSA | 115.57 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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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 | 604.58 |
| LogP ≤ 5 | 6.49 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of 3-[[4-[1-[3-(6-methoxy-3-pyridinyl)-6-[4-(trifluoromethoxy)phenyl]indazol-1-yl]ethyl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[1-[3-(6-methoxy-3-pyridinyl)-6-[4-(trifluoromethoxy)phenyl]indazol-1-yl]ethyl]benzoyl]amino]propanoic acid (CID 122189699) is 3-[[4-[1-[3-(6-methoxy-3-pyridinyl)-6-[4-(trifluoromethoxy)phenyl]indazol-1-yl]ethyl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[1-[3-(6-methoxy-3-pyridinyl)-6-[4-(trifluoromethoxy)phenyl]indazol-1-yl]ethyl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[1-[3-(6-methoxy-3-pyridinyl)-6-[4-(trifluoromethoxy)phenyl]indazol-1-yl]ethyl]benzoyl]amino]propanoic acid is COc1ccc(-c2nn(C(C)c3ccc(C(=O)NCCC(=O)O)cc3)c3cc(-c4ccc(OC(F)(F)F)cc4)ccc23)cn1.
What is the InChIKey of 3-[[4-[1-[3-(6-methoxy-3-pyridinyl)-6-[4-(trifluoromethoxy)phenyl]indazol-1-yl]ethyl]benzoyl]amino]propanoic acid?
The InChIKey is WATGTXVHHAETQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27F3N4O5/c1-19(20-3-5-22(6-4-20)31(42)36-16-15-29(40)41)39-27-17-23(21-7-11-25(12-8-21)44-32(33,34)35)9-13-26(27)30(38-39)24-10-14-28(43-2)37-18-24/h3-14,17-19H,15-16H2,1-2H3,(H,36,42)(H,40,41).
What are the key properties of 3-[[4-[1-[3-(6-methoxy-3-pyridinyl)-6-[4-(trifluoromethoxy)phenyl]indazol-1-yl]ethyl]benzoyl]amino]propanoic acid?
3-[[4-[1-[3-(6-methoxy-3-pyridinyl)-6-[4-(trifluoromethoxy)phenyl]indazol-1-yl]ethyl]benzoyl]amino]propanoic acid has a molecular weight of 604.58 g/mol, XLogP of 6.49, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[1-[3-(6-methoxy-3-pyridinyl)-6-[4-(trifluoromethoxy)phenyl]indazol-1-yl]ethyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 122189699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).