About 3-[[4-[(1S)-1-[5-[2-chloro-4-(trifluoromethyl)phenyl]-4-methylindazol-2-yl]-3-methylbutyl]benzoyl]amino]propanoic acid
3-[[4-[(1S)-1-[5-[2-chloro-4-(trifluoromethyl)phenyl]-4-methylindazol-2-yl]-3-methylbutyl]benzoyl]amino]propanoic acid (PubChem CID 134304087) has the molecular formula C30H29ClF3N3O3
and a molecular weight of 572.03 g/mol. Its IUPAC name is 3-[[4-[(1S)-1-[5-[2-chloro-4-(trifluoromethyl)phenyl]-4-methylindazol-2-yl]-3-methylbutyl]benzoyl]amino]propanoic acid.
Molecular Properties
| Compound Name | 3-[[4-[(1S)-1-[5-[2-chloro-4-(trifluoromethyl)phenyl]-4-methylindazol-2-yl]-3-methylbutyl]benzoyl]amino]propanoic acid |
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| PubChem CID | 134304087 |
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| Molecular Formula | C30H29ClF3N3O3 |
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| Molecular Weight | 572.03 g/mol |
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| Exact Mass | 571.18 |
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| IUPAC Name | 3-[[4-[(1S)-1-[5-[2-chloro-4-(trifluoromethyl)phenyl]-4-methylindazol-2-yl]-3-methylbutyl]benzoyl]amino]propanoic acid |
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| SMILES | Cc1c(-c2ccc(C(F)(F)F)cc2Cl)ccc2nn([C@@H](CC(C)C)c3ccc(C(=O)NCCC(=O)O)cc3)cc12 |
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| InChI | InChI=1S/C30H29ClF3N3O3/c1-17(2)14-27(19-4-6-20(7-5-19)29(40)35-13-12-28(38)39)37-16-24-18(3)22(10-11-26(24)36-37)23-9-8-21(15-25(23)31)30(32,33)34/h4-11,15-17,27H,12-14H2,1-3H3,(H,35,40)(H,38,39)/t27-/m0/s1 |
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| InChIKey | BXTRFSPRTKFWOI-MHZLTWQESA-N |
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| XLogP | 7.52 |
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| TPSA | 84.22 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 572.03 |
| LogP ≤ 5 | 7.52 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 4 |
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Frequently Asked Questions
What is the IUPAC name of 3-[[4-[(1S)-1-[5-[2-chloro-4-(trifluoromethyl)phenyl]-4-methylindazol-2-yl]-3-methylbutyl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[(1S)-1-[5-[2-chloro-4-(trifluoromethyl)phenyl]-4-methylindazol-2-yl]-3-methylbutyl]benzoyl]amino]propanoic acid (CID 134304087) is 3-[[4-[(1S)-1-[5-[2-chloro-4-(trifluoromethyl)phenyl]-4-methylindazol-2-yl]-3-methylbutyl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[(1S)-1-[5-[2-chloro-4-(trifluoromethyl)phenyl]-4-methylindazol-2-yl]-3-methylbutyl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[(1S)-1-[5-[2-chloro-4-(trifluoromethyl)phenyl]-4-methylindazol-2-yl]-3-methylbutyl]benzoyl]amino]propanoic acid is Cc1c(-c2ccc(C(F)(F)F)cc2Cl)ccc2nn([C@@H](CC(C)C)c3ccc(C(=O)NCCC(=O)O)cc3)cc12.
What is the InChIKey of 3-[[4-[(1S)-1-[5-[2-chloro-4-(trifluoromethyl)phenyl]-4-methylindazol-2-yl]-3-methylbutyl]benzoyl]amino]propanoic acid?
The InChIKey is BXTRFSPRTKFWOI-MHZLTWQESA-N. The full InChI is InChI=1S/C30H29ClF3N3O3/c1-17(2)14-27(19-4-6-20(7-5-19)29(40)35-13-12-28(38)39)37-16-24-18(3)22(10-11-26(24)36-37)23-9-8-21(15-25(23)31)30(32,33)34/h4-11,15-17,27H,12-14H2,1-3H3,(H,35,40)(H,38,39)/t27-/m0/s1.
What are the key properties of 3-[[4-[(1S)-1-[5-[2-chloro-4-(trifluoromethyl)phenyl]-4-methylindazol-2-yl]-3-methylbutyl]benzoyl]amino]propanoic acid?
3-[[4-[(1S)-1-[5-[2-chloro-4-(trifluoromethyl)phenyl]-4-methylindazol-2-yl]-3-methylbutyl]benzoyl]amino]propanoic acid has a molecular weight of 572.03 g/mol, XLogP of 7.52, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(1S)-1-[5-[2-chloro-4-(trifluoromethyl)phenyl]-4-methylindazol-2-yl]-3-methylbutyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 134304087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).