About (2S)-1-[[2-[5-[3-[4-cyano-6-(pyrrolidin-1-ylmethyl)-1H-benzimidazol-2-yl]phenyl]-6,6-dimethylcyclohexa-2,4-dien-1-yl]-6-(difluoromethoxy)-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid
(2S)-1-[[2-[5-[3-[4-cyano-6-(pyrrolidin-1-ylmethyl)-1H-benzimidazol-2-yl]phenyl]-6,6-dimethylcyclohexa-2,4-dien-1-yl]-6-(difluoromethoxy)-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid (PubChem CID 175159521) has the molecular formula C41H40F2N6O4
and a molecular weight of 718.81 g/mol. Its IUPAC name is (2S)-1-[[2-[5-[3-[4-cyano-6-(pyrrolidin-1-ylmethyl)-1H-benzimidazol-2-yl]phenyl]-6,6-dimethylcyclohexa-2,4-dien-1-yl]-6-(difluoromethoxy)-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid.
Analyze (2S)-1-[[2-[5-[3-[4-cyano-6-(pyrrolidin-1-ylmethyl)-1H-benzimidazol-2-yl]phenyl]-6,6-dimethylcyclohexa-2,4-dien-1-yl]-6-(difluoromethoxy)-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid with MolForge
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Frequently Asked Questions
What is the IUPAC name of (2S)-1-[[2-[5-[3-[4-cyano-6-(pyrrolidin-1-ylmethyl)-1H-benzimidazol-2-yl]phenyl]-6,6-dimethylcyclohexa-2,4-dien-1-yl]-6-(difluoromethoxy)-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[[2-[5-[3-[4-cyano-6-(pyrrolidin-1-ylmethyl)-1H-benzimidazol-2-yl]phenyl]-6,6-dimethylcyclohexa-2,4-dien-1-yl]-6-(difluoromethoxy)-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid (CID 175159521) is (2S)-1-[[2-[5-[3-[4-cyano-6-(pyrrolidin-1-ylmethyl)-1H-benzimidazol-2-yl]phenyl]-6,6-dimethylcyclohexa-2,4-dien-1-yl]-6-(difluoromethoxy)-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[[2-[5-[3-[4-cyano-6-(pyrrolidin-1-ylmethyl)-1H-benzimidazol-2-yl]phenyl]-6,6-dimethylcyclohexa-2,4-dien-1-yl]-6-(difluoromethoxy)-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[[2-[5-[3-[4-cyano-6-(pyrrolidin-1-ylmethyl)-1H-benzimidazol-2-yl]phenyl]-6,6-dimethylcyclohexa-2,4-dien-1-yl]-6-(difluoromethoxy)-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid is CC1(C)C(c2cccc(-c3nc4c(C#N)cc(CN5CCCC5)cc4[nH]3)c2)=CC=CC1c1nc2cc(CN3CCC[C@H]3C(=O)O)c(OC(F)F)cc2o1.
What is the InChIKey of (2S)-1-[[2-[5-[3-[4-cyano-6-(pyrrolidin-1-ylmethyl)-1H-benzimidazol-2-yl]phenyl]-6,6-dimethylcyclohexa-2,4-dien-1-yl]-6-(difluoromethoxy)-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid?
The InChIKey is JDPUPEGRIBOALW-OQGPVULJSA-N. The full InChI is InChI=1S/C41H40F2N6O4/c1-41(2)29(25-8-5-9-26(18-25)37-45-32-17-24(22-48-13-3-4-14-48)16-27(21-44)36(32)47-37)10-6-11-30(41)38-46-31-19-28(23-49-15-7-12-33(49)39(50)51)34(53-40(42)43)20-35(31)52-38/h5-6,8-11,16-20,30,33,40H,3-4,7,12-15,22-23H2,1-2H3,(H,45,47)(H,50,51)/t30?,33-/m0/s1.
What are the key properties of (2S)-1-[[2-[5-[3-[4-cyano-6-(pyrrolidin-1-ylmethyl)-1H-benzimidazol-2-yl]phenyl]-6,6-dimethylcyclohexa-2,4-dien-1-yl]-6-(difluoromethoxy)-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[[2-[5-[3-[4-cyano-6-(pyrrolidin-1-ylmethyl)-1H-benzimidazol-2-yl]phenyl]-6,6-dimethylcyclohexa-2,4-dien-1-yl]-6-(difluoromethoxy)-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid has a molecular weight of 718.81 g/mol, XLogP of 8.25, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[2-[5-[3-[4-cyano-6-(pyrrolidin-1-ylmethyl)-1H-benzimidazol-2-yl]phenyl]-6,6-dimethylcyclohexa-2,4-dien-1-yl]-6-(difluoromethoxy)-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 175159521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).