3-[2-butyl-5-[4-(2-fluoro-3-methyl-4-pyridinyl)phenyl]sulfonyl-4-hydroxy-6-oxopyrimidin-1-yl]-2,3-dihydro-1H-indene-5-carbonitrile

C30H27FN4O4S — CID 145419612

IUPAC3-[2-butyl-5-[4-(2-fluoro-3-methyl-4-pyridinyl)phenyl]sulfonyl-4-hydroxy-6-oxopyrimidin-1-yl]-2,3-dihydro-1H-indene-5-carbonitrile
SMILESCCCCc1nc(O)c(S(=O)(=O)c2ccc(-c3ccnc(F)c3C)cc2)c(=O)n1C1CCc2ccc(C#N)cc21
InChIInChI=1S/C30H27FN4O4S/c1-3-4-5-26-34-29(36)27(30(37)35(26)25-13-10-21-7-6-19(17-32)16-24(21)25)40(38,39)22-11-8-20(9-12-22)23-14-15-33-28(31)18(23)2/h6-9,11-12,14-16,25,36H,3-5,10,13H2,1-2H3
InChIKeyXRSIVMJGXUERLD-UHFFFAOYSA-N
MW558.64 g/mol
LogP5.04
Rot. Bonds7

About 3-[2-butyl-5-[4-(2-fluoro-3-methyl-4-pyridinyl)phenyl]sulfonyl-4-hydroxy-6-oxopyrimidin-1-yl]-2,3-dihydro-1H-indene-5-carbonitrile

3-[2-butyl-5-[4-(2-fluoro-3-methyl-4-pyridinyl)phenyl]sulfonyl-4-hydroxy-6-oxopyrimidin-1-yl]-2,3-dihydro-1H-indene-5-carbonitrile (PubChem CID 145419612) has the molecular formula C30H27FN4O4S and a molecular weight of 558.64 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]-2,3-dihydro-1H-indene-5-carbonitrile.

Molecular Properties

Compound Name3-[2-butyl-5-[4-(2-fluoro-3-methyl-4-pyridinyl)phenyl]sulfonyl-4-hydroxy-6-oxopyrimidin-1-yl]-2,3-dihydro-1H-indene-5-carbonitrile
PubChem CID145419612
Molecular FormulaC30H27FN4O4S
Molecular Weight558.64 g/mol
Exact Mass558.17
IUPAC Name3-[2-butyl-5-[4-(2-fluoro-3-methyl-4-pyridinyl)phenyl]sulfonyl-4-hydroxy-6-oxopyrimidin-1-yl]-2,3-dihydro-1H-indene-5-carbonitrile
SMILESCCCCc1nc(O)c(S(=O)(=O)c2ccc(-c3ccnc(F)c3C)cc2)c(=O)n1C1CCc2ccc(C#N)cc21
InChIInChI=1S/C30H27FN4O4S/c1-3-4-5-26-34-29(36)27(30(37)35(26)25-13-10-21-7-6-19(17-32)16-24(21)25)40(38,39)22-11-8-20(9-12-22)23-14-15-33-28(31)18(23)2/h6-9,11-12,14-16,25,36H,3-5,10,13H2,1-2H3
InChIKeyXRSIVMJGXUERLD-UHFFFAOYSA-N
XLogP5.04
TPSA125.94 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.64
LogP ≤ 55.04
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]-2,3-dihydro-1H-indene-5-carbonitrile?
The IUPAC name of 3-[2-butyl-5-[4-(2-fluoro-3-methyl-4-pyridinyl)phenyl]sulfonyl-4-hydroxy-6-oxopyrimidin-1-yl]-2,3-dihydro-1H-indene-5-carbonitrile (CID 145419612) is 3-[2-butyl-5-[4-(2-fluoro-3-methyl-4-pyridinyl)phenyl]sulfonyl-4-hydroxy-6-oxopyrimidin-1-yl]-2,3-dihydro-1H-indene-5-carbonitrile.
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]-2,3-dihydro-1H-indene-5-carbonitrile?
The canonical SMILES for 3-[2-butyl-5-[4-(2-fluoro-3-methyl-4-pyridinyl)phenyl]sulfonyl-4-hydroxy-6-oxopyrimidin-1-yl]-2,3-dihydro-1H-indene-5-carbonitrile is CCCCc1nc(O)c(S(=O)(=O)c2ccc(-c3ccnc(F)c3C)cc2)c(=O)n1C1CCc2ccc(C#N)cc21.
What is the InChIKey of 3-[2-butyl-5-[4-(2-fluoro-3-methyl-4-pyridinyl)phenyl]sulfonyl-4-hydroxy-6-oxopyrimidin-1-yl]-2,3-dihydro-1H-indene-5-carbonitrile?
The InChIKey is XRSIVMJGXUERLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27FN4O4S/c1-3-4-5-26-34-29(36)27(30(37)35(26)25-13-10-21-7-6-19(17-32)16-24(21)25)40(38,39)22-11-8-20(9-12-22)23-14-15-33-28(31)18(23)2/h6-9,11-12,14-16,25,36H,3-5,10,13H2,1-2H3.
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]-2,3-dihydro-1H-indene-5-carbonitrile?
3-[2-butyl-5-[4-(2-fluoro-3-methyl-4-pyridinyl)phenyl]sulfonyl-4-hydroxy-6-oxopyrimidin-1-yl]-2,3-dihydro-1H-indene-5-carbonitrile has a molecular weight of 558.64 g/mol, XLogP of 5.04, 7 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]-2,3-dihydro-1H-indene-5-carbonitrile is sourced from PubChem (CID 145419612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).