5-methyl-4-[(3S)-3-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-2-carbonitrile

C17H15F3N4O2S — CID 57335916

IUPAC5-methyl-4-[(3S)-3-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-2-carbonitrile
SMILESCc1cnc(C#N)nc1N1CC[C@H](S(=O)(=O)c2ccccc2C(F)(F)F)C1
InChIInChI=1S/C17H15F3N4O2S/c1-11-9-22-15(8-21)23-16(11)24-7-6-12(10-24)27(25,26)14-5-3-2-4-13(14)17(18,19)20/h2-5,9,12H,6-7,10H2,1H3/t12-/m0/s1
InChIKeyHLGOWWVTJCMDPL-LBPRGKRZSA-N
MW396.39 g/mol
LogP2.73
Rot. Bonds3

About 5-methyl-4-[(3S)-3-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-2-carbonitrile

5-methyl-4-[(3S)-3-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-2-carbonitrile (PubChem CID 57335916) has the molecular formula C17H15F3N4O2S and a molecular weight of 396.39 g/mol. Its IUPAC name is 5-methyl-4-[(3S)-3-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-2-carbonitrile.

Molecular Properties

Compound Name5-methyl-4-[(3S)-3-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-2-carbonitrile
PubChem CID57335916
Molecular FormulaC17H15F3N4O2S
Molecular Weight396.39 g/mol
Exact Mass396.09
IUPAC Name5-methyl-4-[(3S)-3-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-2-carbonitrile
SMILESCc1cnc(C#N)nc1N1CC[C@H](S(=O)(=O)c2ccccc2C(F)(F)F)C1
InChIInChI=1S/C17H15F3N4O2S/c1-11-9-22-15(8-21)23-16(11)24-7-6-12(10-24)27(25,26)14-5-3-2-4-13(14)17(18,19)20/h2-5,9,12H,6-7,10H2,1H3/t12-/m0/s1
InChIKeyHLGOWWVTJCMDPL-LBPRGKRZSA-N
XLogP2.73
TPSA86.95 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.39
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 5-methyl-4-[(3S)-3-[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

Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-[(3S)-3-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-2-carbonitrile?
The IUPAC name of 5-methyl-4-[(3S)-3-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-2-carbonitrile (CID 57335916) is 5-methyl-4-[(3S)-3-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-2-carbonitrile.
What is the SMILES notation for 5-methyl-4-[(3S)-3-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-2-carbonitrile?
The canonical SMILES for 5-methyl-4-[(3S)-3-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-2-carbonitrile is Cc1cnc(C#N)nc1N1CC[C@H](S(=O)(=O)c2ccccc2C(F)(F)F)C1.
What is the InChIKey of 5-methyl-4-[(3S)-3-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-2-carbonitrile?
The InChIKey is HLGOWWVTJCMDPL-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H15F3N4O2S/c1-11-9-22-15(8-21)23-16(11)24-7-6-12(10-24)27(25,26)14-5-3-2-4-13(14)17(18,19)20/h2-5,9,12H,6-7,10H2,1H3/t12-/m0/s1.
What are the key properties of 5-methyl-4-[(3S)-3-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-2-carbonitrile?
5-methyl-4-[(3S)-3-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-2-carbonitrile has a molecular weight of 396.39 g/mol, XLogP of 2.73, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-[(3S)-3-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-2-carbonitrile is sourced from PubChem (CID 57335916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).