2-butyl-3-[(1S)-1-(3,5-difluorophenyl)propyl]-5-[4-(2-fluoro-3-methyl-4-pyridinyl)phenyl]sulfonyl-6-hydroxypyrimidin-4-one

C29H28F3N3O4S — CID 138697492

IUPAC2-butyl-3-[(1S)-1-(3,5-difluorophenyl)propyl]-5-[4-(2-fluoro-3-methyl-4-pyridinyl)phenyl]sulfonyl-6-hydroxypyrimidin-4-one
SMILESCCCCc1nc(O)c(S(=O)(=O)c2ccc(-c3ccnc(F)c3C)cc2)c(=O)n1[C@@H](CC)c1cc(F)cc(F)c1
InChIInChI=1S/C29H28F3N3O4S/c1-4-6-7-25-34-28(36)26(29(37)35(25)24(5-2)19-14-20(30)16-21(31)15-19)40(38,39)22-10-8-18(9-11-22)23-12-13-33-27(32)17(23)3/h8-16,24,36H,4-7H2,1-3H3/t24-/m0/s1
InChIKeyOXTZRCKXSBTYRH-DEOSSOPVSA-N
MW571.62 g/mol
LogP5.91
Rot. Bonds9

About 2-butyl-3-[(1S)-1-(3,5-difluorophenyl)propyl]-5-[4-(2-fluoro-3-methyl-4-pyridinyl)phenyl]sulfonyl-6-hydroxypyrimidin-4-one

2-butyl-3-[(1S)-1-(3,5-difluorophenyl)propyl]-5-[4-(2-fluoro-3-methyl-4-pyridinyl)phenyl]sulfonyl-6-hydroxypyrimidin-4-one (PubChem CID 138697492) has the molecular formula C29H28F3N3O4S and a molecular weight of 571.62 g/mol. Its IUPAC name is 2-butyl-3-[(1S)-1-(3,5-difluorophenyl)propyl]-5-[4-(2-fluoro-3-methyl-4-pyridinyl)phenyl]sulfonyl-6-hydroxypyrimidin-4-one.

Molecular Properties

Compound Name2-butyl-3-[(1S)-1-(3,5-difluorophenyl)propyl]-5-[4-(2-fluoro-3-methyl-4-pyridinyl)phenyl]sulfonyl-6-hydroxypyrimidin-4-one
PubChem CID138697492
Molecular FormulaC29H28F3N3O4S
Molecular Weight571.62 g/mol
Exact Mass571.18
IUPAC Name2-butyl-3-[(1S)-1-(3,5-difluorophenyl)propyl]-5-[4-(2-fluoro-3-methyl-4-pyridinyl)phenyl]sulfonyl-6-hydroxypyrimidin-4-one
SMILESCCCCc1nc(O)c(S(=O)(=O)c2ccc(-c3ccnc(F)c3C)cc2)c(=O)n1[C@@H](CC)c1cc(F)cc(F)c1
InChIInChI=1S/C29H28F3N3O4S/c1-4-6-7-25-34-28(36)26(29(37)35(25)24(5-2)19-14-20(30)16-21(31)15-19)40(38,39)22-10-8-18(9-11-22)23-12-13-33-27(32)17(23)3/h8-16,24,36H,4-7H2,1-3H3/t24-/m0/s1
InChIKeyOXTZRCKXSBTYRH-DEOSSOPVSA-N
XLogP5.91
TPSA102.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.62
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-butyl-3-[(1S)-1-(3,5-difluorophenyl)propyl]-5-[4-(2-fluoro-3-methyl-4-pyridinyl)phenyl]sulfonyl-6-hydroxypyrimidin-4-one?
The IUPAC name of 2-butyl-3-[(1S)-1-(3,5-difluorophenyl)propyl]-5-[4-(2-fluoro-3-methyl-4-pyridinyl)phenyl]sulfonyl-6-hydroxypyrimidin-4-one (CID 138697492) is 2-butyl-3-[(1S)-1-(3,5-difluorophenyl)propyl]-5-[4-(2-fluoro-3-methyl-4-pyridinyl)phenyl]sulfonyl-6-hydroxypyrimidin-4-one.
What is the SMILES notation for 2-butyl-3-[(1S)-1-(3,5-difluorophenyl)propyl]-5-[4-(2-fluoro-3-methyl-4-pyridinyl)phenyl]sulfonyl-6-hydroxypyrimidin-4-one?
The canonical SMILES for 2-butyl-3-[(1S)-1-(3,5-difluorophenyl)propyl]-5-[4-(2-fluoro-3-methyl-4-pyridinyl)phenyl]sulfonyl-6-hydroxypyrimidin-4-one is CCCCc1nc(O)c(S(=O)(=O)c2ccc(-c3ccnc(F)c3C)cc2)c(=O)n1[C@@H](CC)c1cc(F)cc(F)c1.
What is the InChIKey of 2-butyl-3-[(1S)-1-(3,5-difluorophenyl)propyl]-5-[4-(2-fluoro-3-methyl-4-pyridinyl)phenyl]sulfonyl-6-hydroxypyrimidin-4-one?
The InChIKey is OXTZRCKXSBTYRH-DEOSSOPVSA-N. The full InChI is InChI=1S/C29H28F3N3O4S/c1-4-6-7-25-34-28(36)26(29(37)35(25)24(5-2)19-14-20(30)16-21(31)15-19)40(38,39)22-10-8-18(9-11-22)23-12-13-33-27(32)17(23)3/h8-16,24,36H,4-7H2,1-3H3/t24-/m0/s1.
What are the key properties of 2-butyl-3-[(1S)-1-(3,5-difluorophenyl)propyl]-5-[4-(2-fluoro-3-methyl-4-pyridinyl)phenyl]sulfonyl-6-hydroxypyrimidin-4-one?
2-butyl-3-[(1S)-1-(3,5-difluorophenyl)propyl]-5-[4-(2-fluoro-3-methyl-4-pyridinyl)phenyl]sulfonyl-6-hydroxypyrimidin-4-one has a molecular weight of 571.62 g/mol, XLogP of 5.91, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-3-[(1S)-1-(3,5-difluorophenyl)propyl]-5-[4-(2-fluoro-3-methyl-4-pyridinyl)phenyl]sulfonyl-6-hydroxypyrimidin-4-one is sourced from PubChem (CID 138697492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).