About 3-[4-[2-butyl-1-[(1S)-1-(3-cyanophenyl)propyl]-4-hydroxy-6-oxopyrimidin-5-yl]sulfonylphenyl]-N-cyclopropyl-2-fluorobenzamide
3-[4-[2-butyl-1-[(1S)-1-(3-cyanophenyl)propyl]-4-hydroxy-6-oxopyrimidin-5-yl]sulfonylphenyl]-N-cyclopropyl-2-fluorobenzamide (PubChem CID 138697698) has the molecular formula C34H33FN4O5S
and a molecular weight of 628.73 g/mol. Its IUPAC name is 3-[4-[2-butyl-1-[(1S)-1-(3-cyanophenyl)propyl]-4-hydroxy-6-oxopyrimidin-5-yl]sulfonylphenyl]-N-cyclopropyl-2-fluorobenzamide.
Molecular Properties
| Compound Name | 3-[4-[2-butyl-1-[(1S)-1-(3-cyanophenyl)propyl]-4-hydroxy-6-oxopyrimidin-5-yl]sulfonylphenyl]-N-cyclopropyl-2-fluorobenzamide |
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| PubChem CID | 138697698 |
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| Molecular Formula | C34H33FN4O5S |
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| Molecular Weight | 628.73 g/mol |
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| Exact Mass | 628.22 |
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| IUPAC Name | 3-[4-[2-butyl-1-[(1S)-1-(3-cyanophenyl)propyl]-4-hydroxy-6-oxopyrimidin-5-yl]sulfonylphenyl]-N-cyclopropyl-2-fluorobenzamide |
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| SMILES | CCCCc1nc(O)c(S(=O)(=O)c2ccc(-c3cccc(C(=O)NC4CC4)c3F)cc2)c(=O)n1[C@@H](CC)c1cccc(C#N)c1 |
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| InChI | InChI=1S/C34H33FN4O5S/c1-3-5-12-29-38-33(41)31(34(42)39(29)28(4-2)23-9-6-8-21(19-23)20-36)45(43,44)25-17-13-22(14-18-25)26-10-7-11-27(30(26)35)32(40)37-24-15-16-24/h6-11,13-14,17-19,24,28,41H,3-5,12,15-16H2,1-2H3,(H,37,40)/t28-/m0/s1 |
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| InChIKey | IVGDINIYMMBXNL-NDEPHWFRSA-N |
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| XLogP | 5.69 |
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| TPSA | 142.15 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 45 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 628.73 |
| LogP ≤ 5 | 5.69 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of 3-[4-[2-butyl-1-[(1S)-1-(3-cyanophenyl)propyl]-4-hydroxy-6-oxopyrimidin-5-yl]sulfonylphenyl]-N-cyclopropyl-2-fluorobenzamide?
The IUPAC name of 3-[4-[2-butyl-1-[(1S)-1-(3-cyanophenyl)propyl]-4-hydroxy-6-oxopyrimidin-5-yl]sulfonylphenyl]-N-cyclopropyl-2-fluorobenzamide (CID 138697698) is 3-[4-[2-butyl-1-[(1S)-1-(3-cyanophenyl)propyl]-4-hydroxy-6-oxopyrimidin-5-yl]sulfonylphenyl]-N-cyclopropyl-2-fluorobenzamide.
What is the SMILES notation for 3-[4-[2-butyl-1-[(1S)-1-(3-cyanophenyl)propyl]-4-hydroxy-6-oxopyrimidin-5-yl]sulfonylphenyl]-N-cyclopropyl-2-fluorobenzamide?
The canonical SMILES for 3-[4-[2-butyl-1-[(1S)-1-(3-cyanophenyl)propyl]-4-hydroxy-6-oxopyrimidin-5-yl]sulfonylphenyl]-N-cyclopropyl-2-fluorobenzamide is CCCCc1nc(O)c(S(=O)(=O)c2ccc(-c3cccc(C(=O)NC4CC4)c3F)cc2)c(=O)n1[C@@H](CC)c1cccc(C#N)c1.
What is the InChIKey of 3-[4-[2-butyl-1-[(1S)-1-(3-cyanophenyl)propyl]-4-hydroxy-6-oxopyrimidin-5-yl]sulfonylphenyl]-N-cyclopropyl-2-fluorobenzamide?
The InChIKey is IVGDINIYMMBXNL-NDEPHWFRSA-N. The full InChI is InChI=1S/C34H33FN4O5S/c1-3-5-12-29-38-33(41)31(34(42)39(29)28(4-2)23-9-6-8-21(19-23)20-36)45(43,44)25-17-13-22(14-18-25)26-10-7-11-27(30(26)35)32(40)37-24-15-16-24/h6-11,13-14,17-19,24,28,41H,3-5,12,15-16H2,1-2H3,(H,37,40)/t28-/m0/s1.
What are the key properties of 3-[4-[2-butyl-1-[(1S)-1-(3-cyanophenyl)propyl]-4-hydroxy-6-oxopyrimidin-5-yl]sulfonylphenyl]-N-cyclopropyl-2-fluorobenzamide?
3-[4-[2-butyl-1-[(1S)-1-(3-cyanophenyl)propyl]-4-hydroxy-6-oxopyrimidin-5-yl]sulfonylphenyl]-N-cyclopropyl-2-fluorobenzamide has a molecular weight of 628.73 g/mol, XLogP of 5.69, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-butyl-1-[(1S)-1-(3-cyanophenyl)propyl]-4-hydroxy-6-oxopyrimidin-5-yl]sulfonylphenyl]-N-cyclopropyl-2-fluorobenzamide is sourced from PubChem (CID 138697698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).