About 2-[4-[2-butyl-1-[(1S)-1-(4-cyano-3-fluorophenyl)propyl]-4-hydroxy-6-oxopyrimidin-5-yl]sulfonylphenyl]-5-fluorobenzamide
2-[4-[2-butyl-1-[(1S)-1-(4-cyano-3-fluorophenyl)propyl]-4-hydroxy-6-oxopyrimidin-5-yl]sulfonylphenyl]-5-fluorobenzamide (PubChem CID 138698119) has the molecular formula C31H28F2N4O5S
and a molecular weight of 606.65 g/mol. Its IUPAC name is 2-[4-[2-butyl-1-[(1S)-1-(4-cyano-3-fluorophenyl)propyl]-4-hydroxy-6-oxopyrimidin-5-yl]sulfonylphenyl]-5-fluorobenzamide.
Molecular Properties
| Compound Name | 2-[4-[2-butyl-1-[(1S)-1-(4-cyano-3-fluorophenyl)propyl]-4-hydroxy-6-oxopyrimidin-5-yl]sulfonylphenyl]-5-fluorobenzamide |
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| PubChem CID | 138698119 |
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| Molecular Formula | C31H28F2N4O5S |
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| Molecular Weight | 606.65 g/mol |
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| Exact Mass | 606.17 |
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| IUPAC Name | 2-[4-[2-butyl-1-[(1S)-1-(4-cyano-3-fluorophenyl)propyl]-4-hydroxy-6-oxopyrimidin-5-yl]sulfonylphenyl]-5-fluorobenzamide |
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| SMILES | CCCCc1nc(O)c(S(=O)(=O)c2ccc(-c3ccc(F)cc3C(N)=O)cc2)c(=O)n1[C@@H](CC)c1ccc(C#N)c(F)c1 |
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| InChI | InChI=1S/C31H28F2N4O5S/c1-3-5-6-27-36-30(39)28(31(40)37(27)26(4-2)19-7-8-20(17-34)25(33)15-19)43(41,42)22-12-9-18(10-13-22)23-14-11-21(32)16-24(23)29(35)38/h7-16,26,39H,3-6H2,1-2H3,(H2,35,38)/t26-/m0/s1 |
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| InChIKey | SHJSIWYDGZVLJB-SANMLTNESA-N |
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| XLogP | 5.04 |
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| TPSA | 156.14 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 43 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 606.65 |
| LogP ≤ 5 | 5.04 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of 2-[4-[2-butyl-1-[(1S)-1-(4-cyano-3-fluorophenyl)propyl]-4-hydroxy-6-oxopyrimidin-5-yl]sulfonylphenyl]-5-fluorobenzamide?
The IUPAC name of 2-[4-[2-butyl-1-[(1S)-1-(4-cyano-3-fluorophenyl)propyl]-4-hydroxy-6-oxopyrimidin-5-yl]sulfonylphenyl]-5-fluorobenzamide (CID 138698119) is 2-[4-[2-butyl-1-[(1S)-1-(4-cyano-3-fluorophenyl)propyl]-4-hydroxy-6-oxopyrimidin-5-yl]sulfonylphenyl]-5-fluorobenzamide.
What is the SMILES notation for 2-[4-[2-butyl-1-[(1S)-1-(4-cyano-3-fluorophenyl)propyl]-4-hydroxy-6-oxopyrimidin-5-yl]sulfonylphenyl]-5-fluorobenzamide?
The canonical SMILES for 2-[4-[2-butyl-1-[(1S)-1-(4-cyano-3-fluorophenyl)propyl]-4-hydroxy-6-oxopyrimidin-5-yl]sulfonylphenyl]-5-fluorobenzamide is CCCCc1nc(O)c(S(=O)(=O)c2ccc(-c3ccc(F)cc3C(N)=O)cc2)c(=O)n1[C@@H](CC)c1ccc(C#N)c(F)c1.
What is the InChIKey of 2-[4-[2-butyl-1-[(1S)-1-(4-cyano-3-fluorophenyl)propyl]-4-hydroxy-6-oxopyrimidin-5-yl]sulfonylphenyl]-5-fluorobenzamide?
The InChIKey is SHJSIWYDGZVLJB-SANMLTNESA-N. The full InChI is InChI=1S/C31H28F2N4O5S/c1-3-5-6-27-36-30(39)28(31(40)37(27)26(4-2)19-7-8-20(17-34)25(33)15-19)43(41,42)22-12-9-18(10-13-22)23-14-11-21(32)16-24(23)29(35)38/h7-16,26,39H,3-6H2,1-2H3,(H2,35,38)/t26-/m0/s1.
What are the key properties of 2-[4-[2-butyl-1-[(1S)-1-(4-cyano-3-fluorophenyl)propyl]-4-hydroxy-6-oxopyrimidin-5-yl]sulfonylphenyl]-5-fluorobenzamide?
2-[4-[2-butyl-1-[(1S)-1-(4-cyano-3-fluorophenyl)propyl]-4-hydroxy-6-oxopyrimidin-5-yl]sulfonylphenyl]-5-fluorobenzamide has a molecular weight of 606.65 g/mol, XLogP of 5.04, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-butyl-1-[(1S)-1-(4-cyano-3-fluorophenyl)propyl]-4-hydroxy-6-oxopyrimidin-5-yl]sulfonylphenyl]-5-fluorobenzamide is sourced from PubChem (CID 138698119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).