4-[(2S,4S)-2-(azetidine-1-carbonyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-2-carbonitrile

C20H18F3N5O3S — CID 57335638

IUPAC4-[(2S,4S)-2-(azetidine-1-carbonyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-2-carbonitrile
SMILESN#Cc1nccc(N2C[C@@H](S(=O)(=O)c3ccccc3C(F)(F)F)C[C@H]2C(=O)N2CCC2)n1
InChIInChI=1S/C20H18F3N5O3S/c21-20(22,23)14-4-1-2-5-16(14)32(30,31)13-10-15(19(29)27-8-3-9-27)28(12-13)18-6-7-25-17(11-24)26-18/h1-2,4-7,13,15H,3,8-10,12H2/t13-,15-/m0/s1
InChIKeyWWUYFNOCKPGASZ-ZFWWWQNUSA-N
MW465.46 g/mol
LogP2.02
Rot. Bonds4

About 4-[(2S,4S)-2-(azetidine-1-carbonyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-2-carbonitrile

4-[(2S,4S)-2-(azetidine-1-carbonyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-2-carbonitrile (PubChem CID 57335638) has the molecular formula C20H18F3N5O3S and a molecular weight of 465.46 g/mol. Its IUPAC name is 4-[(2S,4S)-2-(azetidine-1-carbonyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-2-carbonitrile.

Molecular Properties

Compound Name4-[(2S,4S)-2-(azetidine-1-carbonyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-2-carbonitrile
PubChem CID57335638
Molecular FormulaC20H18F3N5O3S
Molecular Weight465.46 g/mol
Exact Mass465.11
IUPAC Name4-[(2S,4S)-2-(azetidine-1-carbonyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-2-carbonitrile
SMILESN#Cc1nccc(N2C[C@@H](S(=O)(=O)c3ccccc3C(F)(F)F)C[C@H]2C(=O)N2CCC2)n1
InChIInChI=1S/C20H18F3N5O3S/c21-20(22,23)14-4-1-2-5-16(14)32(30,31)13-10-15(19(29)27-8-3-9-27)28(12-13)18-6-7-25-17(11-24)26-18/h1-2,4-7,13,15H,3,8-10,12H2/t13-,15-/m0/s1
InChIKeyWWUYFNOCKPGASZ-ZFWWWQNUSA-N
XLogP2.02
TPSA107.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.46
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4-[(2S,4S)-2-(azetidine-1-carbonyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-2-carbonitrile with MolForge

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

Launch Full Analysis

Related Compounds

1-(2-cyanopyrimidin-4-yl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid
CID 67510627
(2S,4S)-N-(cyanomethyl)-1-(2-cyanopyrimidin-4-yl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide
CID 57335772
4-[(3S)-3-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-2-carbonitrile
CID 57335345
(2S,4S)-N-(2-cyanopyrimidin-4-yl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide
CID 67511626
(2S,4R)-4-[2-(trifluoromethyl)phenyl]sulfonyl-1-[3-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxylic acid
CID 87473016
[(2R,4S)-1-pyrimidin-4-yl-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-2-yl]methanol
CID 141328639
4-[(3R)-3-(2-bromophenyl)sulfonylpyrrolidin-1-yl]pyrimidine-2-carbonitrile
CID 57335494
(2S,4S)-1-(2-cyanopyrimidin-4-yl)-N-propyl-4-[2-(trifluoromethyl)phenyl]sulfinylpyrrolidine-2-carboxamide
CID 67511640
(2R,4S)-4-(2-chlorophenyl)sulfonyl-1-(6-cyanopyrazin-2-yl)pyrrolidine-2-carboxylic acid
CID 67496074
4-[(3S)-3-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidine-2-carbonitrile
CID 57335915
methyl (4R)-1-(5-methyl-1H-pyrazol-3-yl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylate
CID 91369060
(2S,4S)-4-(2-chlorophenyl)sulfonyl-1-(6-cyanopyrazin-2-yl)-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
CID 57335048

Frequently Asked Questions

What is the IUPAC name of 4-[(2S,4S)-2-(azetidine-1-carbonyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-2-carbonitrile?
The IUPAC name of 4-[(2S,4S)-2-(azetidine-1-carbonyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-2-carbonitrile (CID 57335638) is 4-[(2S,4S)-2-(azetidine-1-carbonyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-2-carbonitrile.
What is the SMILES notation for 4-[(2S,4S)-2-(azetidine-1-carbonyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-2-carbonitrile?
The canonical SMILES for 4-[(2S,4S)-2-(azetidine-1-carbonyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-2-carbonitrile is N#Cc1nccc(N2C[C@@H](S(=O)(=O)c3ccccc3C(F)(F)F)C[C@H]2C(=O)N2CCC2)n1.
What is the InChIKey of 4-[(2S,4S)-2-(azetidine-1-carbonyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-2-carbonitrile?
The InChIKey is WWUYFNOCKPGASZ-ZFWWWQNUSA-N. The full InChI is InChI=1S/C20H18F3N5O3S/c21-20(22,23)14-4-1-2-5-16(14)32(30,31)13-10-15(19(29)27-8-3-9-27)28(12-13)18-6-7-25-17(11-24)26-18/h1-2,4-7,13,15H,3,8-10,12H2/t13-,15-/m0/s1.
What are the key properties of 4-[(2S,4S)-2-(azetidine-1-carbonyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-2-carbonitrile?
4-[(2S,4S)-2-(azetidine-1-carbonyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-2-carbonitrile has a molecular weight of 465.46 g/mol, XLogP of 2.02, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S,4S)-2-(azetidine-1-carbonyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-2-carbonitrile is sourced from PubChem (CID 57335638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).