About [1-[4-[5-(2,6-difluorophenyl)-1-(4-methylphenyl)sulfonylindol-3-yl]-6-methoxypyrimidin-2-yl]piperidin-4-yl]carbamic acid
[1-[4-[5-(2,6-difluorophenyl)-1-(4-methylphenyl)sulfonylindol-3-yl]-6-methoxypyrimidin-2-yl]piperidin-4-yl]carbamic acid (PubChem CID 67959685) has the molecular formula C32H29F2N5O5S
and a molecular weight of 633.68 g/mol. Its IUPAC name is [1-[4-[5-(2,6-difluorophenyl)-1-(4-methylphenyl)sulfonylindol-3-yl]-6-methoxypyrimidin-2-yl]piperidin-4-yl]carbamic acid.
Molecular Properties
| Compound Name | [1-[4-[5-(2,6-difluorophenyl)-1-(4-methylphenyl)sulfonylindol-3-yl]-6-methoxypyrimidin-2-yl]piperidin-4-yl]carbamic acid |
|---|
| PubChem CID | 67959685 |
|---|
| Molecular Formula | C32H29F2N5O5S |
|---|
| Molecular Weight | 633.68 g/mol |
|---|
| Exact Mass | 633.19 |
|---|
| IUPAC Name | [1-[4-[5-(2,6-difluorophenyl)-1-(4-methylphenyl)sulfonylindol-3-yl]-6-methoxypyrimidin-2-yl]piperidin-4-yl]carbamic acid |
|---|
| SMILES | COc1cc(-c2cn(S(=O)(=O)c3ccc(C)cc3)c3ccc(-c4c(F)cccc4F)cc23)nc(N2CCC(NC(=O)O)CC2)n1 |
|---|
| InChI | InChI=1S/C32H29F2N5O5S/c1-19-6-9-22(10-7-19)45(42,43)39-18-24(23-16-20(8-11-28(23)39)30-25(33)4-3-5-26(30)34)27-17-29(44-2)37-31(36-27)38-14-12-21(13-15-38)35-32(40)41/h3-11,16-18,21,35H,12-15H2,1-2H3,(H,40,41) |
|---|
| InChIKey | QSSNJOAGBZUAGK-UHFFFAOYSA-N |
|---|
| XLogP | 5.83 |
|---|
| TPSA | 126.65 Ų |
|---|
| H-Bond Donors | 2 |
|---|
| H-Bond Acceptors | 8 |
|---|
| Rotatable Bonds | 7 |
|---|
| Heavy Atoms | 45 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 633.68 |
| LogP ≤ 5 | 5.83 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
Analyze [1-[4-[5-(2,6-difluorophenyl)-1-(4-methylphenyl)sulfonylindol-3-yl]-6-methoxypyrimidin-2-yl]piperidin-4-yl]carbamic acid with MolForge
Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.
Launch Full Analysis
Frequently Asked Questions
What is the IUPAC name of [1-[4-[5-(2,6-difluorophenyl)-1-(4-methylphenyl)sulfonylindol-3-yl]-6-methoxypyrimidin-2-yl]piperidin-4-yl]carbamic acid?
The IUPAC name of [1-[4-[5-(2,6-difluorophenyl)-1-(4-methylphenyl)sulfonylindol-3-yl]-6-methoxypyrimidin-2-yl]piperidin-4-yl]carbamic acid (CID 67959685) is [1-[4-[5-(2,6-difluorophenyl)-1-(4-methylphenyl)sulfonylindol-3-yl]-6-methoxypyrimidin-2-yl]piperidin-4-yl]carbamic acid.
What is the SMILES notation for [1-[4-[5-(2,6-difluorophenyl)-1-(4-methylphenyl)sulfonylindol-3-yl]-6-methoxypyrimidin-2-yl]piperidin-4-yl]carbamic acid?
The canonical SMILES for [1-[4-[5-(2,6-difluorophenyl)-1-(4-methylphenyl)sulfonylindol-3-yl]-6-methoxypyrimidin-2-yl]piperidin-4-yl]carbamic acid is COc1cc(-c2cn(S(=O)(=O)c3ccc(C)cc3)c3ccc(-c4c(F)cccc4F)cc23)nc(N2CCC(NC(=O)O)CC2)n1.
What is the InChIKey of [1-[4-[5-(2,6-difluorophenyl)-1-(4-methylphenyl)sulfonylindol-3-yl]-6-methoxypyrimidin-2-yl]piperidin-4-yl]carbamic acid?
The InChIKey is QSSNJOAGBZUAGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29F2N5O5S/c1-19-6-9-22(10-7-19)45(42,43)39-18-24(23-16-20(8-11-28(23)39)30-25(33)4-3-5-26(30)34)27-17-29(44-2)37-31(36-27)38-14-12-21(13-15-38)35-32(40)41/h3-11,16-18,21,35H,12-15H2,1-2H3,(H,40,41).
What are the key properties of [1-[4-[5-(2,6-difluorophenyl)-1-(4-methylphenyl)sulfonylindol-3-yl]-6-methoxypyrimidin-2-yl]piperidin-4-yl]carbamic acid?
[1-[4-[5-(2,6-difluorophenyl)-1-(4-methylphenyl)sulfonylindol-3-yl]-6-methoxypyrimidin-2-yl]piperidin-4-yl]carbamic acid has a molecular weight of 633.68 g/mol, XLogP of 5.83, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-[5-(2,6-difluorophenyl)-1-(4-methylphenyl)sulfonylindol-3-yl]-6-methoxypyrimidin-2-yl]piperidin-4-yl]carbamic acid is sourced from PubChem (CID 67959685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).