2-[4-[2-butyl-1-[(1S)-1-(3-cyanophenyl)propyl]-4-hydroxy-6-oxopyrimidin-5-yl]sulfonylphenyl]-6-fluorobenzamide

C31H29FN4O5S — CID 138698275

IUPAC2-[4-[2-butyl-1-[(1S)-1-(3-cyanophenyl)propyl]-4-hydroxy-6-oxopyrimidin-5-yl]sulfonylphenyl]-6-fluorobenzamide
SMILESCCCCc1nc(O)c(S(=O)(=O)c2ccc(-c3cccc(F)c3C(N)=O)cc2)c(=O)n1[C@@H](CC)c1cccc(C#N)c1
InChIInChI=1S/C31H29FN4O5S/c1-3-5-12-26-35-30(38)28(31(39)36(26)25(4-2)21-9-6-8-19(17-21)18-33)42(40,41)22-15-13-20(14-16-22)23-10-7-11-24(32)27(23)29(34)37/h6-11,13-17,25,38H,3-5,12H2,1-2H3,(H2,34,37)/t25-/m0/s1
InChIKeyCOWDPOBBPDLTQY-VWLOTQADSA-N
MW588.66 g/mol
LogP4.90
Rot. Bonds10

About 2-[4-[2-butyl-1-[(1S)-1-(3-cyanophenyl)propyl]-4-hydroxy-6-oxopyrimidin-5-yl]sulfonylphenyl]-6-fluorobenzamide

2-[4-[2-butyl-1-[(1S)-1-(3-cyanophenyl)propyl]-4-hydroxy-6-oxopyrimidin-5-yl]sulfonylphenyl]-6-fluorobenzamide (PubChem CID 138698275) has the molecular formula C31H29FN4O5S and a molecular weight of 588.66 g/mol. Its IUPAC name is 2-[4-[2-butyl-1-[(1S)-1-(3-cyanophenyl)propyl]-4-hydroxy-6-oxopyrimidin-5-yl]sulfonylphenyl]-6-fluorobenzamide.

Molecular Properties

Compound Name2-[4-[2-butyl-1-[(1S)-1-(3-cyanophenyl)propyl]-4-hydroxy-6-oxopyrimidin-5-yl]sulfonylphenyl]-6-fluorobenzamide
PubChem CID138698275
Molecular FormulaC31H29FN4O5S
Molecular Weight588.66 g/mol
Exact Mass588.18
IUPAC Name2-[4-[2-butyl-1-[(1S)-1-(3-cyanophenyl)propyl]-4-hydroxy-6-oxopyrimidin-5-yl]sulfonylphenyl]-6-fluorobenzamide
SMILESCCCCc1nc(O)c(S(=O)(=O)c2ccc(-c3cccc(F)c3C(N)=O)cc2)c(=O)n1[C@@H](CC)c1cccc(C#N)c1
InChIInChI=1S/C31H29FN4O5S/c1-3-5-12-26-35-30(38)28(31(39)36(26)25(4-2)21-9-6-8-19(17-21)18-33)42(40,41)22-15-13-20(14-16-22)23-10-7-11-24(32)27(23)29(34)37/h6-11,13-17,25,38H,3-5,12H2,1-2H3,(H2,34,37)/t25-/m0/s1
InChIKeyCOWDPOBBPDLTQY-VWLOTQADSA-N
XLogP4.90
TPSA156.14 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.66
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

US10508104, Example 401
CID 138697586
US10508104, Example 520
CID 138697660
US10508104, Example 545
CID 138697667
US10508104, Example 534
CID 138697698
US10508104, Example 469
CID 138697815
US10508104, Example 525
CID 138697846
US10508104, Example 417
CID 138697851
US10508104, Example 473
CID 138697958
US10508104, Example 518
CID 138698000
US10508104, Example 500
CID 138698052
US10508104, Example 514
CID 138698119
US10508104, Example 511
CID 138698157

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-butyl-1-[(1S)-1-(3-cyanophenyl)propyl]-4-hydroxy-6-oxopyrimidin-5-yl]sulfonylphenyl]-6-fluorobenzamide?
The IUPAC name of 2-[4-[2-butyl-1-[(1S)-1-(3-cyanophenyl)propyl]-4-hydroxy-6-oxopyrimidin-5-yl]sulfonylphenyl]-6-fluorobenzamide (CID 138698275) is 2-[4-[2-butyl-1-[(1S)-1-(3-cyanophenyl)propyl]-4-hydroxy-6-oxopyrimidin-5-yl]sulfonylphenyl]-6-fluorobenzamide.
What is the SMILES notation for 2-[4-[2-butyl-1-[(1S)-1-(3-cyanophenyl)propyl]-4-hydroxy-6-oxopyrimidin-5-yl]sulfonylphenyl]-6-fluorobenzamide?
The canonical SMILES for 2-[4-[2-butyl-1-[(1S)-1-(3-cyanophenyl)propyl]-4-hydroxy-6-oxopyrimidin-5-yl]sulfonylphenyl]-6-fluorobenzamide is CCCCc1nc(O)c(S(=O)(=O)c2ccc(-c3cccc(F)c3C(N)=O)cc2)c(=O)n1[C@@H](CC)c1cccc(C#N)c1.
What is the InChIKey of 2-[4-[2-butyl-1-[(1S)-1-(3-cyanophenyl)propyl]-4-hydroxy-6-oxopyrimidin-5-yl]sulfonylphenyl]-6-fluorobenzamide?
The InChIKey is COWDPOBBPDLTQY-VWLOTQADSA-N. The full InChI is InChI=1S/C31H29FN4O5S/c1-3-5-12-26-35-30(38)28(31(39)36(26)25(4-2)21-9-6-8-19(17-21)18-33)42(40,41)22-15-13-20(14-16-22)23-10-7-11-24(32)27(23)29(34)37/h6-11,13-17,25,38H,3-5,12H2,1-2H3,(H2,34,37)/t25-/m0/s1.
What are the key properties of 2-[4-[2-butyl-1-[(1S)-1-(3-cyanophenyl)propyl]-4-hydroxy-6-oxopyrimidin-5-yl]sulfonylphenyl]-6-fluorobenzamide?
2-[4-[2-butyl-1-[(1S)-1-(3-cyanophenyl)propyl]-4-hydroxy-6-oxopyrimidin-5-yl]sulfonylphenyl]-6-fluorobenzamide has a molecular weight of 588.66 g/mol, XLogP of 4.90, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-butyl-1-[(1S)-1-(3-cyanophenyl)propyl]-4-hydroxy-6-oxopyrimidin-5-yl]sulfonylphenyl]-6-fluorobenzamide is sourced from PubChem (CID 138698275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).