About 4-[4-[2-butyl-1-[(1S)-1-(3-cyanophenyl)propyl]-4-hydroxy-6-oxopyrimidin-5-yl]sulfonylphenyl]-3-fluorobenzamide
4-[4-[2-butyl-1-[(1S)-1-(3-cyanophenyl)propyl]-4-hydroxy-6-oxopyrimidin-5-yl]sulfonylphenyl]-3-fluorobenzamide (PubChem CID 138697846) has the molecular formula C31H29FN4O5S
and a molecular weight of 588.66 g/mol. Its IUPAC name is 4-[4-[2-butyl-1-[(1S)-1-(3-cyanophenyl)propyl]-4-hydroxy-6-oxopyrimidin-5-yl]sulfonylphenyl]-3-fluorobenzamide.
Molecular Properties
| Compound Name | 4-[4-[2-butyl-1-[(1S)-1-(3-cyanophenyl)propyl]-4-hydroxy-6-oxopyrimidin-5-yl]sulfonylphenyl]-3-fluorobenzamide |
|---|
| PubChem CID | 138697846 |
|---|
| Molecular Formula | C31H29FN4O5S |
|---|
| Molecular Weight | 588.66 g/mol |
|---|
| Exact Mass | 588.18 |
|---|
| IUPAC Name | 4-[4-[2-butyl-1-[(1S)-1-(3-cyanophenyl)propyl]-4-hydroxy-6-oxopyrimidin-5-yl]sulfonylphenyl]-3-fluorobenzamide |
|---|
| SMILES | CCCCc1nc(O)c(S(=O)(=O)c2ccc(-c3ccc(C(N)=O)cc3F)cc2)c(=O)n1[C@@H](CC)c1cccc(C#N)c1 |
|---|
| InChI | InChI=1S/C31H29FN4O5S/c1-3-5-9-27-35-30(38)28(31(39)36(27)26(4-2)21-8-6-7-19(16-21)18-33)42(40,41)23-13-10-20(11-14-23)24-15-12-22(29(34)37)17-25(24)32/h6-8,10-17,26,38H,3-5,9H2,1-2H3,(H2,34,37)/t26-/m0/s1 |
|---|
| InChIKey | ZHBOUKWKKXAFLM-SANMLTNESA-N |
|---|
| XLogP | 4.90 |
|---|
| TPSA | 156.14 Ų |
|---|
| H-Bond Donors | 2 |
|---|
| H-Bond Acceptors | 8 |
|---|
| Rotatable Bonds | 10 |
|---|
| Heavy Atoms | 42 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 588.66 |
| LogP ≤ 5 | 4.90 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
Analyze 4-[4-[2-butyl-1-[(1S)-1-(3-cyanophenyl)propyl]-4-hydroxy-6-oxopyrimidin-5-yl]sulfonylphenyl]-3-fluorobenzamide 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 4-[4-[2-butyl-1-[(1S)-1-(3-cyanophenyl)propyl]-4-hydroxy-6-oxopyrimidin-5-yl]sulfonylphenyl]-3-fluorobenzamide?
The IUPAC name of 4-[4-[2-butyl-1-[(1S)-1-(3-cyanophenyl)propyl]-4-hydroxy-6-oxopyrimidin-5-yl]sulfonylphenyl]-3-fluorobenzamide (CID 138697846) is 4-[4-[2-butyl-1-[(1S)-1-(3-cyanophenyl)propyl]-4-hydroxy-6-oxopyrimidin-5-yl]sulfonylphenyl]-3-fluorobenzamide.
What is the SMILES notation for 4-[4-[2-butyl-1-[(1S)-1-(3-cyanophenyl)propyl]-4-hydroxy-6-oxopyrimidin-5-yl]sulfonylphenyl]-3-fluorobenzamide?
The canonical SMILES for 4-[4-[2-butyl-1-[(1S)-1-(3-cyanophenyl)propyl]-4-hydroxy-6-oxopyrimidin-5-yl]sulfonylphenyl]-3-fluorobenzamide is CCCCc1nc(O)c(S(=O)(=O)c2ccc(-c3ccc(C(N)=O)cc3F)cc2)c(=O)n1[C@@H](CC)c1cccc(C#N)c1.
What is the InChIKey of 4-[4-[2-butyl-1-[(1S)-1-(3-cyanophenyl)propyl]-4-hydroxy-6-oxopyrimidin-5-yl]sulfonylphenyl]-3-fluorobenzamide?
The InChIKey is ZHBOUKWKKXAFLM-SANMLTNESA-N. The full InChI is InChI=1S/C31H29FN4O5S/c1-3-5-9-27-35-30(38)28(31(39)36(27)26(4-2)21-8-6-7-19(16-21)18-33)42(40,41)23-13-10-20(11-14-23)24-15-12-22(29(34)37)17-25(24)32/h6-8,10-17,26,38H,3-5,9H2,1-2H3,(H2,34,37)/t26-/m0/s1.
What are the key properties of 4-[4-[2-butyl-1-[(1S)-1-(3-cyanophenyl)propyl]-4-hydroxy-6-oxopyrimidin-5-yl]sulfonylphenyl]-3-fluorobenzamide?
4-[4-[2-butyl-1-[(1S)-1-(3-cyanophenyl)propyl]-4-hydroxy-6-oxopyrimidin-5-yl]sulfonylphenyl]-3-fluorobenzamide has a molecular weight of 588.66 g/mol, XLogP of 4.90, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-butyl-1-[(1S)-1-(3-cyanophenyl)propyl]-4-hydroxy-6-oxopyrimidin-5-yl]sulfonylphenyl]-3-fluorobenzamide is sourced from PubChem (CID 138697846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).