About 3-[[5-[1-[5-[2-chloro-4-(trifluoromethyl)phenyl]-4-ethoxyindazol-2-yl]-3-methylbutyl]pyridine-2-carbonyl]amino]propanoic acid
3-[[5-[1-[5-[2-chloro-4-(trifluoromethyl)phenyl]-4-ethoxyindazol-2-yl]-3-methylbutyl]pyridine-2-carbonyl]amino]propanoic acid (PubChem CID 134304173) has the molecular formula C30H30ClF3N4O4
and a molecular weight of 603.04 g/mol. Its IUPAC name is 3-[[5-[1-[5-[2-chloro-4-(trifluoromethyl)phenyl]-4-ethoxyindazol-2-yl]-3-methylbutyl]pyridine-2-carbonyl]amino]propanoic acid.
Molecular Properties
| Compound Name | 3-[[5-[1-[5-[2-chloro-4-(trifluoromethyl)phenyl]-4-ethoxyindazol-2-yl]-3-methylbutyl]pyridine-2-carbonyl]amino]propanoic acid |
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| PubChem CID | 134304173 |
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| Molecular Formula | C30H30ClF3N4O4 |
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| Molecular Weight | 603.04 g/mol |
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| Exact Mass | 602.19 |
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| IUPAC Name | 3-[[5-[1-[5-[2-chloro-4-(trifluoromethyl)phenyl]-4-ethoxyindazol-2-yl]-3-methylbutyl]pyridine-2-carbonyl]amino]propanoic acid |
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| SMILES | CCOc1c(-c2ccc(C(F)(F)F)cc2Cl)ccc2nn(C(CC(C)C)c3ccc(C(=O)NCCC(=O)O)nc3)cc12 |
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| InChI | InChI=1S/C30H30ClF3N4O4/c1-4-42-28-21(20-7-6-19(14-23(20)31)30(32,33)34)8-10-24-22(28)16-38(37-24)26(13-17(2)3)18-5-9-25(36-15-18)29(41)35-12-11-27(39)40/h5-10,14-17,26H,4,11-13H2,1-3H3,(H,35,41)(H,39,40) |
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| InChIKey | STLKNKOMXGDFNO-UHFFFAOYSA-N |
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| XLogP | 7.01 |
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| TPSA | 106.34 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 42 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 603.04 |
| LogP ≤ 5 | 7.01 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of 3-[[5-[1-[5-[2-chloro-4-(trifluoromethyl)phenyl]-4-ethoxyindazol-2-yl]-3-methylbutyl]pyridine-2-carbonyl]amino]propanoic acid?
The IUPAC name of 3-[[5-[1-[5-[2-chloro-4-(trifluoromethyl)phenyl]-4-ethoxyindazol-2-yl]-3-methylbutyl]pyridine-2-carbonyl]amino]propanoic acid (CID 134304173) is 3-[[5-[1-[5-[2-chloro-4-(trifluoromethyl)phenyl]-4-ethoxyindazol-2-yl]-3-methylbutyl]pyridine-2-carbonyl]amino]propanoic acid.
What is the SMILES notation for 3-[[5-[1-[5-[2-chloro-4-(trifluoromethyl)phenyl]-4-ethoxyindazol-2-yl]-3-methylbutyl]pyridine-2-carbonyl]amino]propanoic acid?
The canonical SMILES for 3-[[5-[1-[5-[2-chloro-4-(trifluoromethyl)phenyl]-4-ethoxyindazol-2-yl]-3-methylbutyl]pyridine-2-carbonyl]amino]propanoic acid is CCOc1c(-c2ccc(C(F)(F)F)cc2Cl)ccc2nn(C(CC(C)C)c3ccc(C(=O)NCCC(=O)O)nc3)cc12.
What is the InChIKey of 3-[[5-[1-[5-[2-chloro-4-(trifluoromethyl)phenyl]-4-ethoxyindazol-2-yl]-3-methylbutyl]pyridine-2-carbonyl]amino]propanoic acid?
The InChIKey is STLKNKOMXGDFNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30ClF3N4O4/c1-4-42-28-21(20-7-6-19(14-23(20)31)30(32,33)34)8-10-24-22(28)16-38(37-24)26(13-17(2)3)18-5-9-25(36-15-18)29(41)35-12-11-27(39)40/h5-10,14-17,26H,4,11-13H2,1-3H3,(H,35,41)(H,39,40).
What are the key properties of 3-[[5-[1-[5-[2-chloro-4-(trifluoromethyl)phenyl]-4-ethoxyindazol-2-yl]-3-methylbutyl]pyridine-2-carbonyl]amino]propanoic acid?
3-[[5-[1-[5-[2-chloro-4-(trifluoromethyl)phenyl]-4-ethoxyindazol-2-yl]-3-methylbutyl]pyridine-2-carbonyl]amino]propanoic acid has a molecular weight of 603.04 g/mol, XLogP of 7.01, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[1-[5-[2-chloro-4-(trifluoromethyl)phenyl]-4-ethoxyindazol-2-yl]-3-methylbutyl]pyridine-2-carbonyl]amino]propanoic acid is sourced from PubChem (CID 134304173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).