About (3R)-1-[[4-[(E)-2-[3-cyano-2-[3-[7-cyano-5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-4-pyridinyl]ethenyl]-2-methoxy-5-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxylic acid
(3R)-1-[[4-[(E)-2-[3-cyano-2-[3-[7-cyano-5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-4-pyridinyl]ethenyl]-2-methoxy-5-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxylic acid (PubChem CID 155308580) has the molecular formula C42H37F3N6O5
and a molecular weight of 762.79 g/mol. Its IUPAC name is (3R)-1-[[4-[(E)-2-[3-cyano-2-[3-[7-cyano-5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-4-pyridinyl]ethenyl]-2-methoxy-5-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxylic acid.
Analyze (3R)-1-[[4-[(E)-2-[3-cyano-2-[3-[7-cyano-5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-4-pyridinyl]ethenyl]-2-methoxy-5-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxylic acid with MolForge
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Frequently Asked Questions
What is the IUPAC name of (3R)-1-[[4-[(E)-2-[3-cyano-2-[3-[7-cyano-5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-4-pyridinyl]ethenyl]-2-methoxy-5-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3R)-1-[[4-[(E)-2-[3-cyano-2-[3-[7-cyano-5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-4-pyridinyl]ethenyl]-2-methoxy-5-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxylic acid (CID 155308580) is (3R)-1-[[4-[(E)-2-[3-cyano-2-[3-[7-cyano-5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-4-pyridinyl]ethenyl]-2-methoxy-5-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R)-1-[[4-[(E)-2-[3-cyano-2-[3-[7-cyano-5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-4-pyridinyl]ethenyl]-2-methoxy-5-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R)-1-[[4-[(E)-2-[3-cyano-2-[3-[7-cyano-5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-4-pyridinyl]ethenyl]-2-methoxy-5-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxylic acid is COc1cc(/C=C/c2ccnc(-c3cccc(-c4nc5cc(CN6CC[C@@H](O)C6)cc(C#N)c5o4)c3C)c2C#N)c(C(F)(F)F)cc1CN1CC[C@@H](C(=O)O)C1.
What is the InChIKey of (3R)-1-[[4-[(E)-2-[3-cyano-2-[3-[7-cyano-5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-4-pyridinyl]ethenyl]-2-methoxy-5-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxylic acid?
The InChIKey is FKFSYUPPRMJTGZ-LFXOKRSQSA-N. The full InChI is InChI=1S/C42H37F3N6O5/c1-24-32(4-3-5-33(24)40-49-36-15-25(14-29(18-46)39(36)56-40)20-50-13-10-31(52)23-50)38-34(19-47)26(8-11-48-38)6-7-27-17-37(55-2)30(16-35(27)42(43,44)45)22-51-12-9-28(21-51)41(53)54/h3-8,11,14-17,28,31,52H,9-10,12-13,20-23H2,1-2H3,(H,53,54)/b7-6+/t28-,31-/m1/s1.
What are the key properties of (3R)-1-[[4-[(E)-2-[3-cyano-2-[3-[7-cyano-5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-4-pyridinyl]ethenyl]-2-methoxy-5-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxylic acid?
(3R)-1-[[4-[(E)-2-[3-cyano-2-[3-[7-cyano-5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-4-pyridinyl]ethenyl]-2-methoxy-5-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxylic acid has a molecular weight of 762.79 g/mol, XLogP of 7.28, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[[4-[(E)-2-[3-cyano-2-[3-[7-cyano-5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-4-pyridinyl]ethenyl]-2-methoxy-5-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 155308580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).