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

C30H29FN4O5S — CID 138698000

IUPAC4-[(1S)-1-[2-butyl-4-hydroxy-5-[4-(1-methyl-2-oxo-3-pyridinyl)phenyl]sulfonyl-6-oxopyrimidin-1-yl]propyl]-2-fluorobenzonitrile
SMILESCCCCc1nc(O)c(S(=O)(=O)c2ccc(-c3cccn(C)c3=O)cc2)c(=O)n1[C@@H](CC)c1ccc(C#N)c(F)c1
InChIInChI=1S/C30H29FN4O5S/c1-4-6-9-26-33-28(36)27(30(38)35(26)25(5-2)20-10-11-21(18-32)24(31)17-20)41(39,40)22-14-12-19(13-15-22)23-8-7-16-34(3)29(23)37/h7-8,10-17,25,36H,4-6,9H2,1-3H3/t25-/m0/s1
InChIKeyPBGINTVRUYKKOI-VWLOTQADSA-N
MW576.65 g/mol
LogP4.50
Rot. Bonds9

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

4-[(1S)-1-[2-butyl-4-hydroxy-5-[4-(1-methyl-2-oxo-3-pyridinyl)phenyl]sulfonyl-6-oxopyrimidin-1-yl]propyl]-2-fluorobenzonitrile (PubChem CID 138698000) has the molecular formula C30H29FN4O5S and a molecular weight of 576.65 g/mol. Its IUPAC name is 4-[(1S)-1-[2-butyl-4-hydroxy-5-[4-(1-methyl-2-oxo-3-pyridinyl)phenyl]sulfonyl-6-oxopyrimidin-1-yl]propyl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[(1S)-1-[2-butyl-4-hydroxy-5-[4-(1-methyl-2-oxo-3-pyridinyl)phenyl]sulfonyl-6-oxopyrimidin-1-yl]propyl]-2-fluorobenzonitrile
PubChem CID138698000
Molecular FormulaC30H29FN4O5S
Molecular Weight576.65 g/mol
Exact Mass576.18
IUPAC Name4-[(1S)-1-[2-butyl-4-hydroxy-5-[4-(1-methyl-2-oxo-3-pyridinyl)phenyl]sulfonyl-6-oxopyrimidin-1-yl]propyl]-2-fluorobenzonitrile
SMILESCCCCc1nc(O)c(S(=O)(=O)c2ccc(-c3cccn(C)c3=O)cc2)c(=O)n1[C@@H](CC)c1ccc(C#N)c(F)c1
InChIInChI=1S/C30H29FN4O5S/c1-4-6-9-26-33-28(36)27(30(38)35(26)25(5-2)20-10-11-21(18-32)24(31)17-20)41(39,40)22-14-12-19(13-15-22)23-8-7-16-34(3)29(23)37/h7-8,10-17,25,36H,4-6,9H2,1-3H3/t25-/m0/s1
InChIKeyPBGINTVRUYKKOI-VWLOTQADSA-N
XLogP4.50
TPSA135.05 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.65
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-[2-butyl-4-hydroxy-5-[4-(1-methyl-2-oxo-3-pyridinyl)phenyl]sulfonyl-6-oxopyrimidin-1-yl]propyl]-2-fluorobenzonitrile?
The IUPAC name of 4-[(1S)-1-[2-butyl-4-hydroxy-5-[4-(1-methyl-2-oxo-3-pyridinyl)phenyl]sulfonyl-6-oxopyrimidin-1-yl]propyl]-2-fluorobenzonitrile (CID 138698000) is 4-[(1S)-1-[2-butyl-4-hydroxy-5-[4-(1-methyl-2-oxo-3-pyridinyl)phenyl]sulfonyl-6-oxopyrimidin-1-yl]propyl]-2-fluorobenzonitrile.
What is the SMILES notation for 4-[(1S)-1-[2-butyl-4-hydroxy-5-[4-(1-methyl-2-oxo-3-pyridinyl)phenyl]sulfonyl-6-oxopyrimidin-1-yl]propyl]-2-fluorobenzonitrile?
The canonical SMILES for 4-[(1S)-1-[2-butyl-4-hydroxy-5-[4-(1-methyl-2-oxo-3-pyridinyl)phenyl]sulfonyl-6-oxopyrimidin-1-yl]propyl]-2-fluorobenzonitrile is CCCCc1nc(O)c(S(=O)(=O)c2ccc(-c3cccn(C)c3=O)cc2)c(=O)n1[C@@H](CC)c1ccc(C#N)c(F)c1.
What is the InChIKey of 4-[(1S)-1-[2-butyl-4-hydroxy-5-[4-(1-methyl-2-oxo-3-pyridinyl)phenyl]sulfonyl-6-oxopyrimidin-1-yl]propyl]-2-fluorobenzonitrile?
The InChIKey is PBGINTVRUYKKOI-VWLOTQADSA-N. The full InChI is InChI=1S/C30H29FN4O5S/c1-4-6-9-26-33-28(36)27(30(38)35(26)25(5-2)20-10-11-21(18-32)24(31)17-20)41(39,40)22-14-12-19(13-15-22)23-8-7-16-34(3)29(23)37/h7-8,10-17,25,36H,4-6,9H2,1-3H3/t25-/m0/s1.
What are the key properties of 4-[(1S)-1-[2-butyl-4-hydroxy-5-[4-(1-methyl-2-oxo-3-pyridinyl)phenyl]sulfonyl-6-oxopyrimidin-1-yl]propyl]-2-fluorobenzonitrile?
4-[(1S)-1-[2-butyl-4-hydroxy-5-[4-(1-methyl-2-oxo-3-pyridinyl)phenyl]sulfonyl-6-oxopyrimidin-1-yl]propyl]-2-fluorobenzonitrile has a molecular weight of 576.65 g/mol, XLogP of 4.50, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1-[2-butyl-4-hydroxy-5-[4-(1-methyl-2-oxo-3-pyridinyl)phenyl]sulfonyl-6-oxopyrimidin-1-yl]propyl]-2-fluorobenzonitrile is sourced from PubChem (CID 138698000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).