(2S)-1-[[6-(difluoromethoxy)-2-[3-[3-[3-fluoro-5-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid
C40H40F3N3O5 — CID 157021435
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC(2S)-1-[[6-(difluoromethoxy)-2-[3-[3-[3-fluoro-5-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid
SMILESCOc1cc(-c2cccc(-c3cccc(-c4nc5cc(CN6CCC[C@H]6C(=O)O)c(OC(F)F)cc5o4)c3C)c2C)cc(F)c1CN1CCCC1
InChIInChI=1S/C40H40F3N3O5/c1-23-27(25-17-32(41)31(36(19-25)49-3)22-45-14-4-5-15-45)9-6-10-28(23)29-11-7-12-30(24(29)2)38-44-33-18-26(21-46-16-8-13-34(46)39(47)48)35(51-40(42)43)20-37(33)50-38/h6-7,9-12,17-20,34,40H,4-5,8,13-16,21-22H2,1-3H3,(H,47,48)/t34-/m0/s1
InChIKeyNCVIQTPPGMGAHI-UMSFTDKQSA-N
MW699.77 g/mol
LogP8.84
Rot. Bonds11
About (2S)-1-[[6-(difluoromethoxy)-2-[3-[3-[3-fluoro-5-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid
(2S)-1-[[6-(difluoromethoxy)-2-[3-[3-[3-fluoro-5-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid (PubChem CID 157021435) has the molecular formula C40H40F3N3O5 and a molecular weight of 699.77 g/mol. Its IUPAC name is (2S)-1-[[6-(difluoromethoxy)-2-[3-[3-[3-fluoro-5-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid.
Molecular Properties
| Compound Name | (2S)-1-[[6-(difluoromethoxy)-2-[3-[3-[3-fluoro-5-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid |
|---|---|
| PubChem CID | 157021435 |
| Molecular Formula | C40H40F3N3O5 |
| Molecular Weight | 699.77 g/mol |
| Exact Mass | 699.29 |
| IUPAC Name | (2S)-1-[[6-(difluoromethoxy)-2-[3-[3-[3-fluoro-5-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid |
| SMILES | COc1cc(-c2cccc(-c3cccc(-c4nc5cc(CN6CCC[C@H]6C(=O)O)c(OC(F)F)cc5o4)c3C)c2C)cc(F)c1CN1CCCC1 |
| InChI | InChI=1S/C40H40F3N3O5/c1-23-27(25-17-32(41)31(36(19-25)49-3)22-45-14-4-5-15-45)9-6-10-28(23)29-11-7-12-30(24(29)2)38-44-33-18-26(21-46-16-8-13-34(46)39(47)48)35(51-40(42)43)20-37(33)50-38/h6-7,9-12,17-20,34,40H,4-5,8,13-16,21-22H2,1-3H3,(H,47,48)/t34-/m0/s1 |
| InChIKey | NCVIQTPPGMGAHI-UMSFTDKQSA-N |
| XLogP | 8.84 |
| TPSA | 88.27 Ų |
| H-Bond Donors | 1 |
| H-Bond Acceptors | 7 |
| Rotatable Bonds | 11 |
| Heavy Atoms | 51 |
| Complexity | — |
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 699.77 |
| LogP ≤ 5 | 8.84 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
Frequently Asked Questions
What is the IUPAC name of (2S)-1-[[6-(difluoromethoxy)-2-[3-[3-[3-fluoro-5-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[[6-(difluoromethoxy)-2-[3-[3-[3-fluoro-5-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid (CID 157021435) is (2S)-1-[[6-(difluoromethoxy)-2-[3-[3-[3-fluoro-5-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[[6-(difluoromethoxy)-2-[3-[3-[3-fluoro-5-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[[6-(difluoromethoxy)-2-[3-[3-[3-fluoro-5-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid is COc1cc(-c2cccc(-c3cccc(-c4nc5cc(CN6CCC[C@H]6C(=O)O)c(OC(F)F)cc5o4)c3C)c2C)cc(F)c1CN1CCCC1.
What is the InChIKey of (2S)-1-[[6-(difluoromethoxy)-2-[3-[3-[3-fluoro-5-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid?
The InChIKey is NCVIQTPPGMGAHI-UMSFTDKQSA-N. The full InChI is InChI=1S/C40H40F3N3O5/c1-23-27(25-17-32(41)31(36(19-25)49-3)22-45-14-4-5-15-45)9-6-10-28(23)29-11-7-12-30(24(29)2)38-44-33-18-26(21-46-16-8-13-34(46)39(47)48)35(51-40(42)43)20-37(33)50-38/h6-7,9-12,17-20,34,40H,4-5,8,13-16,21-22H2,1-3H3,(H,47,48)/t34-/m0/s1.
What are the key properties of (2S)-1-[[6-(difluoromethoxy)-2-[3-[3-[3-fluoro-5-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[[6-(difluoromethoxy)-2-[3-[3-[3-fluoro-5-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid has a molecular weight of 699.77 g/mol, XLogP of 8.84, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[6-(difluoromethoxy)-2-[3-[3-[3-fluoro-5-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 157021435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 157021435 — identifiers, structure, computed properties (public domain)
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