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

C31H29FN4O4S — CID 138697475

IUPAC3-[[2-butyl-5-[4-(2-fluoro-3-methyl-4-pyridinyl)phenyl]sulfonyl-4-hydroxy-6-oxopyrimidin-1-yl]-cyclopropylmethyl]benzonitrile
SMILESCCCCc1nc(O)c(S(=O)(=O)c2ccc(-c3ccnc(F)c3C)cc2)c(=O)n1C(c1cccc(C#N)c1)C1CC1
InChIInChI=1S/C31H29FN4O4S/c1-3-4-8-26-35-30(37)28(31(38)36(26)27(22-9-10-22)23-7-5-6-20(17-23)18-33)41(39,40)24-13-11-21(12-14-24)25-15-16-34-29(32)19(25)2/h5-7,11-17,22,27,37H,3-4,8-10H2,1-2H3
InChIKeySHWHOKREBWCHIK-UHFFFAOYSA-N
MW572.66 g/mol
LogP5.50
Rot. Bonds9

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

3-[[2-butyl-5-[4-(2-fluoro-3-methyl-4-pyridinyl)phenyl]sulfonyl-4-hydroxy-6-oxopyrimidin-1-yl]-cyclopropylmethyl]benzonitrile (PubChem CID 138697475) has the molecular formula C31H29FN4O4S and a molecular weight of 572.66 g/mol. Its IUPAC name is 3-[[2-butyl-5-[4-(2-fluoro-3-methyl-4-pyridinyl)phenyl]sulfonyl-4-hydroxy-6-oxopyrimidin-1-yl]-cyclopropylmethyl]benzonitrile.

Molecular Properties

Compound Name3-[[2-butyl-5-[4-(2-fluoro-3-methyl-4-pyridinyl)phenyl]sulfonyl-4-hydroxy-6-oxopyrimidin-1-yl]-cyclopropylmethyl]benzonitrile
PubChem CID138697475
Molecular FormulaC31H29FN4O4S
Molecular Weight572.66 g/mol
Exact Mass572.19
IUPAC Name3-[[2-butyl-5-[4-(2-fluoro-3-methyl-4-pyridinyl)phenyl]sulfonyl-4-hydroxy-6-oxopyrimidin-1-yl]-cyclopropylmethyl]benzonitrile
SMILESCCCCc1nc(O)c(S(=O)(=O)c2ccc(-c3ccnc(F)c3C)cc2)c(=O)n1C(c1cccc(C#N)c1)C1CC1
InChIInChI=1S/C31H29FN4O4S/c1-3-4-8-26-35-30(37)28(31(38)36(26)27(22-9-10-22)23-7-5-6-20(17-23)18-33)41(39,40)24-13-11-21(12-14-24)25-15-16-34-29(32)19(25)2/h5-7,11-17,22,27,37H,3-4,8-10H2,1-2H3
InChIKeySHWHOKREBWCHIK-UHFFFAOYSA-N
XLogP5.50
TPSA125.94 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.66
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 3-[[2-butyl-5-[4-(2-fluoro-3-methyl-4-pyridinyl)phenyl]sulfonyl-4-hydroxy-6-oxopyrimidin-1-yl]-cyclopropylmethyl]benzonitrile?
The IUPAC name of 3-[[2-butyl-5-[4-(2-fluoro-3-methyl-4-pyridinyl)phenyl]sulfonyl-4-hydroxy-6-oxopyrimidin-1-yl]-cyclopropylmethyl]benzonitrile (CID 138697475) is 3-[[2-butyl-5-[4-(2-fluoro-3-methyl-4-pyridinyl)phenyl]sulfonyl-4-hydroxy-6-oxopyrimidin-1-yl]-cyclopropylmethyl]benzonitrile.
What is the SMILES notation for 3-[[2-butyl-5-[4-(2-fluoro-3-methyl-4-pyridinyl)phenyl]sulfonyl-4-hydroxy-6-oxopyrimidin-1-yl]-cyclopropylmethyl]benzonitrile?
The canonical SMILES for 3-[[2-butyl-5-[4-(2-fluoro-3-methyl-4-pyridinyl)phenyl]sulfonyl-4-hydroxy-6-oxopyrimidin-1-yl]-cyclopropylmethyl]benzonitrile is CCCCc1nc(O)c(S(=O)(=O)c2ccc(-c3ccnc(F)c3C)cc2)c(=O)n1C(c1cccc(C#N)c1)C1CC1.
What is the InChIKey of 3-[[2-butyl-5-[4-(2-fluoro-3-methyl-4-pyridinyl)phenyl]sulfonyl-4-hydroxy-6-oxopyrimidin-1-yl]-cyclopropylmethyl]benzonitrile?
The InChIKey is SHWHOKREBWCHIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29FN4O4S/c1-3-4-8-26-35-30(37)28(31(38)36(26)27(22-9-10-22)23-7-5-6-20(17-23)18-33)41(39,40)24-13-11-21(12-14-24)25-15-16-34-29(32)19(25)2/h5-7,11-17,22,27,37H,3-4,8-10H2,1-2H3.
What are the key properties of 3-[[2-butyl-5-[4-(2-fluoro-3-methyl-4-pyridinyl)phenyl]sulfonyl-4-hydroxy-6-oxopyrimidin-1-yl]-cyclopropylmethyl]benzonitrile?
3-[[2-butyl-5-[4-(2-fluoro-3-methyl-4-pyridinyl)phenyl]sulfonyl-4-hydroxy-6-oxopyrimidin-1-yl]-cyclopropylmethyl]benzonitrile has a molecular weight of 572.66 g/mol, XLogP of 5.50, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-butyl-5-[4-(2-fluoro-3-methyl-4-pyridinyl)phenyl]sulfonyl-4-hydroxy-6-oxopyrimidin-1-yl]-cyclopropylmethyl]benzonitrile is sourced from PubChem (CID 138697475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).