(2S)-1-[[6-(difluoromethoxy)-2-[3-[2-(fluoromethyl)-3-[5-fluoro-6-(pyrrolidin-1-ylmethyl)-3-pyridinyl]phenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid
C38H36F4N4O4 — CID 156788242
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC(2S)-1-[[6-(difluoromethoxy)-2-[3-[2-(fluoromethyl)-3-[5-fluoro-6-(pyrrolidin-1-ylmethyl)-3-pyridinyl]phenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid
SMILESCc1c(-c2nc3cc(CN4CCC[C@H]4C(=O)O)c(OC(F)F)cc3o2)cccc1-c1cccc(-c2cnc(CN3CCCC3)c(F)c2)c1CF
InChIInChI=1S/C38H36F4N4O4/c1-22-25(28-10-5-9-27(29(28)18-39)23-15-30(40)32(43-19-23)21-45-12-2-3-13-45)7-4-8-26(22)36-44-31-16-24(20-46-14-6-11-33(46)37(47)48)34(50-38(41)42)17-35(31)49-36/h4-5,7-10,15-17,19,33,38H,2-3,6,11-14,18,20-21H2,1H3,(H,47,48)/t33-/m0/s1
InChIKeyYVBFRGQZYDYSOU-XIFFEERXSA-N
MW688.72 g/mol
LogP8.39
Rot. Bonds11
About (2S)-1-[[6-(difluoromethoxy)-2-[3-[2-(fluoromethyl)-3-[5-fluoro-6-(pyrrolidin-1-ylmethyl)-3-pyridinyl]phenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid
(2S)-1-[[6-(difluoromethoxy)-2-[3-[2-(fluoromethyl)-3-[5-fluoro-6-(pyrrolidin-1-ylmethyl)-3-pyridinyl]phenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid (PubChem CID 156788242) has the molecular formula C38H36F4N4O4 and a molecular weight of 688.72 g/mol. Its IUPAC name is (2S)-1-[[6-(difluoromethoxy)-2-[3-[2-(fluoromethyl)-3-[5-fluoro-6-(pyrrolidin-1-ylmethyl)-3-pyridinyl]phenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid.
Molecular Properties
| Compound Name | (2S)-1-[[6-(difluoromethoxy)-2-[3-[2-(fluoromethyl)-3-[5-fluoro-6-(pyrrolidin-1-ylmethyl)-3-pyridinyl]phenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid |
|---|---|
| PubChem CID | 156788242 |
| Molecular Formula | C38H36F4N4O4 |
| Molecular Weight | 688.72 g/mol |
| Exact Mass | 688.27 |
| IUPAC Name | (2S)-1-[[6-(difluoromethoxy)-2-[3-[2-(fluoromethyl)-3-[5-fluoro-6-(pyrrolidin-1-ylmethyl)-3-pyridinyl]phenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid |
| SMILES | Cc1c(-c2nc3cc(CN4CCC[C@H]4C(=O)O)c(OC(F)F)cc3o2)cccc1-c1cccc(-c2cnc(CN3CCCC3)c(F)c2)c1CF |
| InChI | InChI=1S/C38H36F4N4O4/c1-22-25(28-10-5-9-27(29(28)18-39)23-15-30(40)32(43-19-23)21-45-12-2-3-13-45)7-4-8-26(22)36-44-31-16-24(20-46-14-6-11-33(46)37(47)48)34(50-38(41)42)17-35(31)49-36/h4-5,7-10,15-17,19,33,38H,2-3,6,11-14,18,20-21H2,1H3,(H,47,48)/t33-/m0/s1 |
| InChIKey | YVBFRGQZYDYSOU-XIFFEERXSA-N |
| XLogP | 8.39 |
| TPSA | 91.93 Ų |
| H-Bond Donors | 1 |
| H-Bond Acceptors | 7 |
| Rotatable Bonds | 11 |
| Heavy Atoms | 50 |
| Complexity | — |
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 688.72 |
| LogP ≤ 5 | 8.39 |
| 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-[2-(fluoromethyl)-3-[5-fluoro-6-(pyrrolidin-1-ylmethyl)-3-pyridinyl]phenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[[6-(difluoromethoxy)-2-[3-[2-(fluoromethyl)-3-[5-fluoro-6-(pyrrolidin-1-ylmethyl)-3-pyridinyl]phenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid (CID 156788242) is (2S)-1-[[6-(difluoromethoxy)-2-[3-[2-(fluoromethyl)-3-[5-fluoro-6-(pyrrolidin-1-ylmethyl)-3-pyridinyl]phenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[[6-(difluoromethoxy)-2-[3-[2-(fluoromethyl)-3-[5-fluoro-6-(pyrrolidin-1-ylmethyl)-3-pyridinyl]phenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[[6-(difluoromethoxy)-2-[3-[2-(fluoromethyl)-3-[5-fluoro-6-(pyrrolidin-1-ylmethyl)-3-pyridinyl]phenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid is Cc1c(-c2nc3cc(CN4CCC[C@H]4C(=O)O)c(OC(F)F)cc3o2)cccc1-c1cccc(-c2cnc(CN3CCCC3)c(F)c2)c1CF.
What is the InChIKey of (2S)-1-[[6-(difluoromethoxy)-2-[3-[2-(fluoromethyl)-3-[5-fluoro-6-(pyrrolidin-1-ylmethyl)-3-pyridinyl]phenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid?
The InChIKey is YVBFRGQZYDYSOU-XIFFEERXSA-N. The full InChI is InChI=1S/C38H36F4N4O4/c1-22-25(28-10-5-9-27(29(28)18-39)23-15-30(40)32(43-19-23)21-45-12-2-3-13-45)7-4-8-26(22)36-44-31-16-24(20-46-14-6-11-33(46)37(47)48)34(50-38(41)42)17-35(31)49-36/h4-5,7-10,15-17,19,33,38H,2-3,6,11-14,18,20-21H2,1H3,(H,47,48)/t33-/m0/s1.
What are the key properties of (2S)-1-[[6-(difluoromethoxy)-2-[3-[2-(fluoromethyl)-3-[5-fluoro-6-(pyrrolidin-1-ylmethyl)-3-pyridinyl]phenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[[6-(difluoromethoxy)-2-[3-[2-(fluoromethyl)-3-[5-fluoro-6-(pyrrolidin-1-ylmethyl)-3-pyridinyl]phenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid has a molecular weight of 688.72 g/mol, XLogP of 8.39, 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-[2-(fluoromethyl)-3-[5-fluoro-6-(pyrrolidin-1-ylmethyl)-3-pyridinyl]phenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 156788242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 156788242 — identifiers, structure, computed properties (public domain)
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