4-[(1S)-1-[2-butyl-5-[4-(6-fluoro-2-methyl-3-pyridinyl)phenyl]sulfonyl-4-hydroxy-6-oxopyrimidin-1-yl]propyl]-2-fluorobenzonitrile

C30H28F2N4O4S — CID 138697550

About 4-[(1S)-1-[2-butyl-5-[4-(6-fluoro-2-methyl-3-pyridinyl)phenyl]sulfonyl-4-hydroxy-6-oxopyrimidin-1-yl]propyl]-2-fluorobenzonitrile

4-[(1S)-1-[2-butyl-5-[4-(6-fluoro-2-methyl-3-pyridinyl)phenyl]sulfonyl-4-hydroxy-6-oxopyrimidin-1-yl]propyl]-2-fluorobenzonitrile (PubChem CID 138697550) has the molecular formula C30H28F2N4O4S and a molecular weight of 578.64 g/mol. Its IUPAC name is 4-[(1S)-1-[2-butyl-5-[4-(6-fluoro-2-methyl-3-pyridinyl)phenyl]sulfonyl-4-hydroxy-6-oxopyrimidin-1-yl]propyl]-2-fluorobenzonitrile.

Molecular Properties

• Compound Name: 4-[(1S)-1-[2-butyl-5-[4-(6-fluoro-2-methyl-3-pyridinyl)phenyl]sulfonyl-4-hydroxy-6-oxopyrimidin-1-yl]propyl]-2-fluorobenzonitrile
• PubChem CID: 138697550
• Molecular Formula: C30H28F2N4O4S
• Molecular Weight: 578.64 g/mol
• Exact Mass: 578.18
• IUPAC Name: 4-[(1S)-1-[2-butyl-5-[4-(6-fluoro-2-methyl-3-pyridinyl)phenyl]sulfonyl-4-hydroxy-6-oxopyrimidin-1-yl]propyl]-2-fluorobenzonitrile
• SMILES: CCCCc1nc(O)c(S(=O)(=O)c2ccc(-c3ccc(F)nc3C)cc2)c(=O)n1[C@@H](CC)c1ccc(C#N)c(F)c1
• InChI: InChI=1S/C30H28F2N4O4S/c1-4-6-7-27-35-29(37)28(30(38)36(27)25(5-2)20-8-9-21(17-33)24(31)16-20)41(39,40)22-12-10-19(11-13-22)23-14-15-26(32)34-18(23)3/h8-16,25,37H,4-7H2,1-3H3/t25-/m0/s1
• InChIKey: GDMWJGHOQAPOKB-VWLOTQADSA-N
• XLogP: 5.64
• TPSA: 125.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.64
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-[2-butyl-5-[4-(6-fluoro-2-methyl-3-pyridinyl)phenyl]sulfonyl-4-hydroxy-6-oxopyrimidin-1-yl]propyl]-2-fluorobenzonitrile?

The IUPAC name of 4-[(1S)-1-[2-butyl-5-[4-(6-fluoro-2-methyl-3-pyridinyl)phenyl]sulfonyl-4-hydroxy-6-oxopyrimidin-1-yl]propyl]-2-fluorobenzonitrile (CID 138697550) is 4-[(1S)-1-[2-butyl-5-[4-(6-fluoro-2-methyl-3-pyridinyl)phenyl]sulfonyl-4-hydroxy-6-oxopyrimidin-1-yl]propyl]-2-fluorobenzonitrile.

What is the SMILES notation for 4-[(1S)-1-[2-butyl-5-[4-(6-fluoro-2-methyl-3-pyridinyl)phenyl]sulfonyl-4-hydroxy-6-oxopyrimidin-1-yl]propyl]-2-fluorobenzonitrile?

The canonical SMILES for 4-[(1S)-1-[2-butyl-5-[4-(6-fluoro-2-methyl-3-pyridinyl)phenyl]sulfonyl-4-hydroxy-6-oxopyrimidin-1-yl]propyl]-2-fluorobenzonitrile is CCCCc1nc(O)c(S(=O)(=O)c2ccc(-c3ccc(F)nc3C)cc2)c(=O)n1[C@@H](CC)c1ccc(C#N)c(F)c1.

What is the InChIKey of 4-[(1S)-1-[2-butyl-5-[4-(6-fluoro-2-methyl-3-pyridinyl)phenyl]sulfonyl-4-hydroxy-6-oxopyrimidin-1-yl]propyl]-2-fluorobenzonitrile?

The InChIKey is GDMWJGHOQAPOKB-VWLOTQADSA-N. The full InChI is InChI=1S/C30H28F2N4O4S/c1-4-6-7-27-35-29(37)28(30(38)36(27)25(5-2)20-8-9-21(17-33)24(31)16-20)41(39,40)22-12-10-19(11-13-22)23-14-15-26(32)34-18(23)3/h8-16,25,37H,4-7H2,1-3H3/t25-/m0/s1.

What are the key properties of 4-[(1S)-1-[2-butyl-5-[4-(6-fluoro-2-methyl-3-pyridinyl)phenyl]sulfonyl-4-hydroxy-6-oxopyrimidin-1-yl]propyl]-2-fluorobenzonitrile?

4-[(1S)-1-[2-butyl-5-[4-(6-fluoro-2-methyl-3-pyridinyl)phenyl]sulfonyl-4-hydroxy-6-oxopyrimidin-1-yl]propyl]-2-fluorobenzonitrile has a molecular weight of 578.64 g/mol, XLogP of 5.64, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1S)-1-[2-butyl-5-[4-(6-fluoro-2-methyl-3-pyridinyl)phenyl]sulfonyl-4-hydroxy-6-oxopyrimidin-1-yl]propyl]-2-fluorobenzonitrile is sourced from PubChem (CID 138697550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).