N-[4-(4-fluorophenyl)-5-[(E)-2-[(2S,4R)-4-hydroxy-6-oxooxan-2-yl]ethenyl]-6-propan-2-ylpyrimidin-2-yl]-N-(trideuterio(113C)methyl)methanesulfonamide

C22H26FN3O5S — CID 76973127

IUPACN-[4-(4-fluorophenyl)-5-[(E)-2-[(2S,4R)-4-hydroxy-6-oxooxan-2-yl]ethenyl]-6-propan-2-ylpyrimidin-2-yl]-N-(trideuterio(113C)methyl)methanesulfonamide
SMILES[2H][13C]([2H])([2H])N(c1nc(-c2ccc(F)cc2)c(/C=C/[C@@H]2C[C@@H](O)CC(=O)O2)c(C(C)C)n1)S(C)(=O)=O
InChIInChI=1S/C22H26FN3O5S/c1-13(2)20-18(10-9-17-11-16(27)12-19(28)31-17)21(14-5-7-15(23)8-6-14)25-22(24-20)26(3)32(4,29)30/h5-10,13,16-17,27H,11-12H2,1-4H3/b10-9+/t16-,17-/m1/s1/i3+1D3
InChIKeySOEGVMSNJOCVHT-ALSZUWECSA-N
MW467.54 g/mol
LogP2.88
Rot. Bonds7

About N-[4-(4-fluorophenyl)-5-[(E)-2-[(2S,4R)-4-hydroxy-6-oxooxan-2-yl]ethenyl]-6-propan-2-ylpyrimidin-2-yl]-N-(trideuterio(113C)methyl)methanesulfonamide

N-[4-(4-fluorophenyl)-5-[(E)-2-[(2S,4R)-4-hydroxy-6-oxooxan-2-yl]ethenyl]-6-propan-2-ylpyrimidin-2-yl]-N-(trideuterio(113C)methyl)methanesulfonamide (PubChem CID 76973127) has the molecular formula C22H26FN3O5S and a molecular weight of 467.54 g/mol. Its IUPAC name is N-[4-(4-fluorophenyl)-5-[(E)-2-[(2S,4R)-4-hydroxy-6-oxooxan-2-yl]ethenyl]-6-propan-2-ylpyrimidin-2-yl]-N-(trideuterio(113C)methyl)methanesulfonamide.

Molecular Properties

Compound NameN-[4-(4-fluorophenyl)-5-[(E)-2-[(2S,4R)-4-hydroxy-6-oxooxan-2-yl]ethenyl]-6-propan-2-ylpyrimidin-2-yl]-N-(trideuterio(113C)methyl)methanesulfonamide
PubChem CID76973127
Molecular FormulaC22H26FN3O5S
Molecular Weight467.54 g/mol
Exact Mass467.18
IUPAC NameN-[4-(4-fluorophenyl)-5-[(E)-2-[(2S,4R)-4-hydroxy-6-oxooxan-2-yl]ethenyl]-6-propan-2-ylpyrimidin-2-yl]-N-(trideuterio(113C)methyl)methanesulfonamide
SMILES[2H][13C]([2H])([2H])N(c1nc(-c2ccc(F)cc2)c(/C=C/[C@@H]2C[C@@H](O)CC(=O)O2)c(C(C)C)n1)S(C)(=O)=O
InChIInChI=1S/C22H26FN3O5S/c1-13(2)20-18(10-9-17-11-16(27)12-19(28)31-17)21(14-5-7-15(23)8-6-14)25-22(24-20)26(3)32(4,29)30/h5-10,13,16-17,27H,11-12H2,1-4H3/b10-9+/t16-,17-/m1/s1/i3+1D3
InChIKeySOEGVMSNJOCVHT-ALSZUWECSA-N
XLogP2.88
TPSA109.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.54
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[4-(4-fluorophenyl)-5-[(E)-2-[(2S,4R)-4-hydroxy-6-oxooxan-2-yl]ethenyl]-6-propan-2-ylpyrimidin-2-yl]-N-(trideuterio(113C)methyl)methanesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-fluorophenyl)-5-[(E)-2-[(2S,4R)-4-hydroxy-6-oxooxan-2-yl]ethenyl]-6-propan-2-ylpyrimidin-2-yl]-N-(trideuterio(113C)methyl)methanesulfonamide?
The IUPAC name of N-[4-(4-fluorophenyl)-5-[(E)-2-[(2S,4R)-4-hydroxy-6-oxooxan-2-yl]ethenyl]-6-propan-2-ylpyrimidin-2-yl]-N-(trideuterio(113C)methyl)methanesulfonamide (CID 76973127) is N-[4-(4-fluorophenyl)-5-[(E)-2-[(2S,4R)-4-hydroxy-6-oxooxan-2-yl]ethenyl]-6-propan-2-ylpyrimidin-2-yl]-N-(trideuterio(113C)methyl)methanesulfonamide.
What is the SMILES notation for N-[4-(4-fluorophenyl)-5-[(E)-2-[(2S,4R)-4-hydroxy-6-oxooxan-2-yl]ethenyl]-6-propan-2-ylpyrimidin-2-yl]-N-(trideuterio(113C)methyl)methanesulfonamide?
The canonical SMILES for N-[4-(4-fluorophenyl)-5-[(E)-2-[(2S,4R)-4-hydroxy-6-oxooxan-2-yl]ethenyl]-6-propan-2-ylpyrimidin-2-yl]-N-(trideuterio(113C)methyl)methanesulfonamide is [2H][13C]([2H])([2H])N(c1nc(-c2ccc(F)cc2)c(/C=C/[C@@H]2C[C@@H](O)CC(=O)O2)c(C(C)C)n1)S(C)(=O)=O.
What is the InChIKey of N-[4-(4-fluorophenyl)-5-[(E)-2-[(2S,4R)-4-hydroxy-6-oxooxan-2-yl]ethenyl]-6-propan-2-ylpyrimidin-2-yl]-N-(trideuterio(113C)methyl)methanesulfonamide?
The InChIKey is SOEGVMSNJOCVHT-ALSZUWECSA-N. The full InChI is InChI=1S/C22H26FN3O5S/c1-13(2)20-18(10-9-17-11-16(27)12-19(28)31-17)21(14-5-7-15(23)8-6-14)25-22(24-20)26(3)32(4,29)30/h5-10,13,16-17,27H,11-12H2,1-4H3/b10-9+/t16-,17-/m1/s1/i3+1D3.
What are the key properties of N-[4-(4-fluorophenyl)-5-[(E)-2-[(2S,4R)-4-hydroxy-6-oxooxan-2-yl]ethenyl]-6-propan-2-ylpyrimidin-2-yl]-N-(trideuterio(113C)methyl)methanesulfonamide?
N-[4-(4-fluorophenyl)-5-[(E)-2-[(2S,4R)-4-hydroxy-6-oxooxan-2-yl]ethenyl]-6-propan-2-ylpyrimidin-2-yl]-N-(trideuterio(113C)methyl)methanesulfonamide has a molecular weight of 467.54 g/mol, XLogP of 2.88, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-fluorophenyl)-5-[(E)-2-[(2S,4R)-4-hydroxy-6-oxooxan-2-yl]ethenyl]-6-propan-2-ylpyrimidin-2-yl]-N-(trideuterio(113C)methyl)methanesulfonamide is sourced from PubChem (CID 76973127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).