2-[2-[4-[1-[(1S)-1-(3-cyano-5-fluorophenyl)propyl]-2-(cyclopropylmethyl)-4-hydroxy-6-oxopyrimidin-5-yl]sulfonylphenyl]phenyl]acetamide

C32H29FN4O5S — CID 155660876

IUPAC2-[2-[4-[1-[(1S)-1-(3-cyano-5-fluorophenyl)propyl]-2-(cyclopropylmethyl)-4-hydroxy-6-oxopyrimidin-5-yl]sulfonylphenyl]phenyl]acetamide
SMILESCC[C@@H](c1cc(F)cc(C#N)c1)n1c(CC2CC2)nc(O)c(S(=O)(=O)c2ccc(-c3ccccc3CC(N)=O)cc2)c1=O
InChIInChI=1S/C32H29FN4O5S/c1-2-27(23-13-20(18-34)14-24(33)16-23)37-29(15-19-7-8-19)36-31(39)30(32(37)40)43(41,42)25-11-9-21(10-12-25)26-6-4-3-5-22(26)17-28(35)38/h3-6,9-14,16,19,27,39H,2,7-8,15,17H2,1H3,(H2,35,38)/t27-/m0/s1
InChIKeyAHFICNFEDIWTBD-MHZLTWQESA-N
MW600.67 g/mol
LogP4.44
Rot. Bonds10

About 2-[2-[4-[1-[(1S)-1-(3-cyano-5-fluorophenyl)propyl]-2-(cyclopropylmethyl)-4-hydroxy-6-oxopyrimidin-5-yl]sulfonylphenyl]phenyl]acetamide

2-[2-[4-[1-[(1S)-1-(3-cyano-5-fluorophenyl)propyl]-2-(cyclopropylmethyl)-4-hydroxy-6-oxopyrimidin-5-yl]sulfonylphenyl]phenyl]acetamide (PubChem CID 155660876) has the molecular formula C32H29FN4O5S and a molecular weight of 600.67 g/mol. Its IUPAC name is 2-[2-[4-[1-[(1S)-1-(3-cyano-5-fluorophenyl)propyl]-2-(cyclopropylmethyl)-4-hydroxy-6-oxopyrimidin-5-yl]sulfonylphenyl]phenyl]acetamide.

Molecular Properties

Compound Name2-[2-[4-[1-[(1S)-1-(3-cyano-5-fluorophenyl)propyl]-2-(cyclopropylmethyl)-4-hydroxy-6-oxopyrimidin-5-yl]sulfonylphenyl]phenyl]acetamide
PubChem CID155660876
Molecular FormulaC32H29FN4O5S
Molecular Weight600.67 g/mol
Exact Mass600.18
IUPAC Name2-[2-[4-[1-[(1S)-1-(3-cyano-5-fluorophenyl)propyl]-2-(cyclopropylmethyl)-4-hydroxy-6-oxopyrimidin-5-yl]sulfonylphenyl]phenyl]acetamide
SMILESCC[C@@H](c1cc(F)cc(C#N)c1)n1c(CC2CC2)nc(O)c(S(=O)(=O)c2ccc(-c3ccccc3CC(N)=O)cc2)c1=O
InChIInChI=1S/C32H29FN4O5S/c1-2-27(23-13-20(18-34)14-24(33)16-23)37-29(15-19-7-8-19)36-31(39)30(32(37)40)43(41,42)25-11-9-21(10-12-25)26-6-4-3-5-22(26)17-28(35)38/h3-6,9-14,16,19,27,39H,2,7-8,15,17H2,1H3,(H2,35,38)/t27-/m0/s1
InChIKeyAHFICNFEDIWTBD-MHZLTWQESA-N
XLogP4.44
TPSA156.14 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500600.67
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[1-[(1S)-1-(3-cyano-5-fluorophenyl)propyl]-2-(cyclopropylmethyl)-4-hydroxy-6-oxopyrimidin-5-yl]sulfonylphenyl]phenyl]acetamide?
The IUPAC name of 2-[2-[4-[1-[(1S)-1-(3-cyano-5-fluorophenyl)propyl]-2-(cyclopropylmethyl)-4-hydroxy-6-oxopyrimidin-5-yl]sulfonylphenyl]phenyl]acetamide (CID 155660876) is 2-[2-[4-[1-[(1S)-1-(3-cyano-5-fluorophenyl)propyl]-2-(cyclopropylmethyl)-4-hydroxy-6-oxopyrimidin-5-yl]sulfonylphenyl]phenyl]acetamide.
What is the SMILES notation for 2-[2-[4-[1-[(1S)-1-(3-cyano-5-fluorophenyl)propyl]-2-(cyclopropylmethyl)-4-hydroxy-6-oxopyrimidin-5-yl]sulfonylphenyl]phenyl]acetamide?
The canonical SMILES for 2-[2-[4-[1-[(1S)-1-(3-cyano-5-fluorophenyl)propyl]-2-(cyclopropylmethyl)-4-hydroxy-6-oxopyrimidin-5-yl]sulfonylphenyl]phenyl]acetamide is CC[C@@H](c1cc(F)cc(C#N)c1)n1c(CC2CC2)nc(O)c(S(=O)(=O)c2ccc(-c3ccccc3CC(N)=O)cc2)c1=O.
What is the InChIKey of 2-[2-[4-[1-[(1S)-1-(3-cyano-5-fluorophenyl)propyl]-2-(cyclopropylmethyl)-4-hydroxy-6-oxopyrimidin-5-yl]sulfonylphenyl]phenyl]acetamide?
The InChIKey is AHFICNFEDIWTBD-MHZLTWQESA-N. The full InChI is InChI=1S/C32H29FN4O5S/c1-2-27(23-13-20(18-34)14-24(33)16-23)37-29(15-19-7-8-19)36-31(39)30(32(37)40)43(41,42)25-11-9-21(10-12-25)26-6-4-3-5-22(26)17-28(35)38/h3-6,9-14,16,19,27,39H,2,7-8,15,17H2,1H3,(H2,35,38)/t27-/m0/s1.
What are the key properties of 2-[2-[4-[1-[(1S)-1-(3-cyano-5-fluorophenyl)propyl]-2-(cyclopropylmethyl)-4-hydroxy-6-oxopyrimidin-5-yl]sulfonylphenyl]phenyl]acetamide?
2-[2-[4-[1-[(1S)-1-(3-cyano-5-fluorophenyl)propyl]-2-(cyclopropylmethyl)-4-hydroxy-6-oxopyrimidin-5-yl]sulfonylphenyl]phenyl]acetamide has a molecular weight of 600.67 g/mol, XLogP of 4.44, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[1-[(1S)-1-(3-cyano-5-fluorophenyl)propyl]-2-(cyclopropylmethyl)-4-hydroxy-6-oxopyrimidin-5-yl]sulfonylphenyl]phenyl]acetamide is sourced from PubChem (CID 155660876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).