Methyl (2S)-1-[[6-(difluoromethoxy)-2-[3-[3-(5-formyl-6-methoxy-2-pyridinyl)-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylate
C36H33F2N3O6 — CID 155038125
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPACmethyl (2S)-1-[[6-(difluoromethoxy)-2-[3-[3-(5-formyl-6-methoxy-2-pyridinyl)-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCCN1Cc1cc2nc(-c3cccc(-c4cccc(-c5ccc(C=O)c(OC)n5)c4C)c3C)oc2cc1OC(F)F
InChIInChI=1S/C36H33F2N3O6/c1-20-24(8-5-10-26(20)28-14-13-22(19-42)33(39-28)44-3)25-9-6-11-27(21(25)2)34-40-29-16-23(31(47-36(37)38)17-32(29)46-34)18-41-15-7-12-30(41)35(43)45-4/h5-6,8-11,13-14,16-17,19,30,36H,7,12,15,18H2,1-4H3/t30-/m0/s1
InChIKeyGXEVBAYUCZEOBA-PMERELPUSA-N
MW641.67 g/mol
LogP7.40
Rot. Bonds10
About Methyl (2S)-1-[[6-(difluoromethoxy)-2-[3-[3-(5-formyl-6-methoxy-2-pyridinyl)-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylate
Methyl (2S)-1-[[6-(difluoromethoxy)-2-[3-[3-(5-formyl-6-methoxy-2-pyridinyl)-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylate (PubChem CID 155038125) has the molecular formula C36H33F2N3O6 and a molecular weight of 641.67 g/mol. Its IUPAC name is methyl (2S)-1-[[6-(difluoromethoxy)-2-[3-[3-(5-formyl-6-methoxy-2-pyridinyl)-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylate.
Molecular Properties
| Compound Name | Methyl (2S)-1-[[6-(difluoromethoxy)-2-[3-[3-(5-formyl-6-methoxy-2-pyridinyl)-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylate |
|---|---|
| PubChem CID | 155038125 |
| Molecular Formula | C36H33F2N3O6 |
| Molecular Weight | 641.67 g/mol |
| Exact Mass | 641.23 |
| IUPAC Name | methyl (2S)-1-[[6-(difluoromethoxy)-2-[3-[3-(5-formyl-6-methoxy-2-pyridinyl)-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylate |
| SMILES | COC(=O)[C@@H]1CCCN1Cc1cc2nc(-c3cccc(-c4cccc(-c5ccc(C=O)c(OC)n5)c4C)c3C)oc2cc1OC(F)F |
| InChI | InChI=1S/C36H33F2N3O6/c1-20-24(8-5-10-26(20)28-14-13-22(19-42)33(39-28)44-3)25-9-6-11-27(21(25)2)34-40-29-16-23(31(47-36(37)38)17-32(29)46-34)18-41-15-7-12-30(41)35(43)45-4/h5-6,8-11,13-14,16-17,19,30,36H,7,12,15,18H2,1-4H3/t30-/m0/s1 |
| InChIKey | GXEVBAYUCZEOBA-PMERELPUSA-N |
| XLogP | 7.40 |
| TPSA | 103.99 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 9 |
| Rotatable Bonds | 10 |
| Heavy Atoms | 47 |
| Complexity | — |
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 641.67 |
| LogP ≤ 5 | 7.40 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aldehyde', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of Methyl (2S)-1-[[6-(difluoromethoxy)-2-[3-[3-(5-formyl-6-methoxy-2-pyridinyl)-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylate?
The IUPAC name of Methyl (2S)-1-[[6-(difluoromethoxy)-2-[3-[3-(5-formyl-6-methoxy-2-pyridinyl)-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylate (CID 155038125) is methyl (2S)-1-[[6-(difluoromethoxy)-2-[3-[3-(5-formyl-6-methoxy-2-pyridinyl)-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for Methyl (2S)-1-[[6-(difluoromethoxy)-2-[3-[3-(5-formyl-6-methoxy-2-pyridinyl)-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylate?
The canonical SMILES for Methyl (2S)-1-[[6-(difluoromethoxy)-2-[3-[3-(5-formyl-6-methoxy-2-pyridinyl)-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylate is COC(=O)[C@@H]1CCCN1Cc1cc2nc(-c3cccc(-c4cccc(-c5ccc(C=O)c(OC)n5)c4C)c3C)oc2cc1OC(F)F.
What is the InChIKey of Methyl (2S)-1-[[6-(difluoromethoxy)-2-[3-[3-(5-formyl-6-methoxy-2-pyridinyl)-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylate?
The InChIKey is GXEVBAYUCZEOBA-PMERELPUSA-N. The full InChI is InChI=1S/C36H33F2N3O6/c1-20-24(8-5-10-26(20)28-14-13-22(19-42)33(39-28)44-3)25-9-6-11-27(21(25)2)34-40-29-16-23(31(47-36(37)38)17-32(29)46-34)18-41-15-7-12-30(41)35(43)45-4/h5-6,8-11,13-14,16-17,19,30,36H,7,12,15,18H2,1-4H3/t30-/m0/s1.
What are the key properties of Methyl (2S)-1-[[6-(difluoromethoxy)-2-[3-[3-(5-formyl-6-methoxy-2-pyridinyl)-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylate?
Methyl (2S)-1-[[6-(difluoromethoxy)-2-[3-[3-(5-formyl-6-methoxy-2-pyridinyl)-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylate has a molecular weight of 641.67 g/mol, XLogP of 7.40, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for Methyl (2S)-1-[[6-(difluoromethoxy)-2-[3-[3-(5-formyl-6-methoxy-2-pyridinyl)-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 155038125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 155038125 — identifiers, structure, computed properties (public domain)
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