2-[(4S)-5-cyano-4-(4-cyano-2-methylsulfonylphenyl)-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-3-yl]-N-(2-hydroxyethyl)acetamide

C25H22F3N5O5S — CID 66602099

IUPAC2-[(4S)-5-cyano-4-(4-cyano-2-methylsulfonylphenyl)-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-3-yl]-N-(2-hydroxyethyl)acetamide
SMILESCC1=C(C#N)[C@@H](c2ccc(C#N)cc2S(C)(=O)=O)N(CC(=O)NCCO)C(=O)N1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C25H22F3N5O5S/c1-15-20(13-30)23(19-7-6-16(12-29)10-21(19)39(2,37)38)32(14-22(35)31-8-9-34)24(36)33(15)18-5-3-4-17(11-18)25(26,27)28/h3-7,10-11,23,34H,8-9,14H2,1-2H3,(H,31,35)/t23-/m1/s1
InChIKeyOUQVSQNGPOQFOI-HSZRJFAPSA-N
MW561.54 g/mol
LogP2.87
Rot. Bonds7

About 2-[(4S)-5-cyano-4-(4-cyano-2-methylsulfonylphenyl)-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-3-yl]-N-(2-hydroxyethyl)acetamide

2-[(4S)-5-cyano-4-(4-cyano-2-methylsulfonylphenyl)-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-3-yl]-N-(2-hydroxyethyl)acetamide (PubChem CID 66602099) has the molecular formula C25H22F3N5O5S and a molecular weight of 561.54 g/mol. Its IUPAC name is 2-[(4S)-5-cyano-4-(4-cyano-2-methylsulfonylphenyl)-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-3-yl]-N-(2-hydroxyethyl)acetamide.

Molecular Properties

Compound Name2-[(4S)-5-cyano-4-(4-cyano-2-methylsulfonylphenyl)-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-3-yl]-N-(2-hydroxyethyl)acetamide
PubChem CID66602099
Molecular FormulaC25H22F3N5O5S
Molecular Weight561.54 g/mol
Exact Mass561.13
IUPAC Name2-[(4S)-5-cyano-4-(4-cyano-2-methylsulfonylphenyl)-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-3-yl]-N-(2-hydroxyethyl)acetamide
SMILESCC1=C(C#N)[C@@H](c2ccc(C#N)cc2S(C)(=O)=O)N(CC(=O)NCCO)C(=O)N1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C25H22F3N5O5S/c1-15-20(13-30)23(19-7-6-16(12-29)10-21(19)39(2,37)38)32(14-22(35)31-8-9-34)24(36)33(15)18-5-3-4-17(11-18)25(26,27)28/h3-7,10-11,23,34H,8-9,14H2,1-2H3,(H,31,35)/t23-/m1/s1
InChIKeyOUQVSQNGPOQFOI-HSZRJFAPSA-N
XLogP2.87
TPSA154.60 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.54
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(4S)-5-cyano-4-(4-cyano-2-methylsulfonylphenyl)-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-3-yl]-N-(2-hydroxyethyl)acetamide?
The IUPAC name of 2-[(4S)-5-cyano-4-(4-cyano-2-methylsulfonylphenyl)-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-3-yl]-N-(2-hydroxyethyl)acetamide (CID 66602099) is 2-[(4S)-5-cyano-4-(4-cyano-2-methylsulfonylphenyl)-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-3-yl]-N-(2-hydroxyethyl)acetamide.
What is the SMILES notation for 2-[(4S)-5-cyano-4-(4-cyano-2-methylsulfonylphenyl)-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-3-yl]-N-(2-hydroxyethyl)acetamide?
The canonical SMILES for 2-[(4S)-5-cyano-4-(4-cyano-2-methylsulfonylphenyl)-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-3-yl]-N-(2-hydroxyethyl)acetamide is CC1=C(C#N)[C@@H](c2ccc(C#N)cc2S(C)(=O)=O)N(CC(=O)NCCO)C(=O)N1c1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-[(4S)-5-cyano-4-(4-cyano-2-methylsulfonylphenyl)-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-3-yl]-N-(2-hydroxyethyl)acetamide?
The InChIKey is OUQVSQNGPOQFOI-HSZRJFAPSA-N. The full InChI is InChI=1S/C25H22F3N5O5S/c1-15-20(13-30)23(19-7-6-16(12-29)10-21(19)39(2,37)38)32(14-22(35)31-8-9-34)24(36)33(15)18-5-3-4-17(11-18)25(26,27)28/h3-7,10-11,23,34H,8-9,14H2,1-2H3,(H,31,35)/t23-/m1/s1.
What are the key properties of 2-[(4S)-5-cyano-4-(4-cyano-2-methylsulfonylphenyl)-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-3-yl]-N-(2-hydroxyethyl)acetamide?
2-[(4S)-5-cyano-4-(4-cyano-2-methylsulfonylphenyl)-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-3-yl]-N-(2-hydroxyethyl)acetamide has a molecular weight of 561.54 g/mol, XLogP of 2.87, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S)-5-cyano-4-(4-cyano-2-methylsulfonylphenyl)-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-3-yl]-N-(2-hydroxyethyl)acetamide is sourced from PubChem (CID 66602099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).