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

C17H15F3N4O3S — CID 57335346

IUPAC4-[(2R,4S)-2-(hydroxymethyl)-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]2CO)n1
InChIInChI=1S/C17H15F3N4O3S/c18-17(19,20)13-3-1-2-4-14(13)28(26,27)12-7-11(10-25)24(9-12)16-5-6-22-15(8-21)23-16/h1-6,11-12,25H,7,9-10H2/t11-,12+/m1/s1
InChIKeyNZZCZIGYDUQCSB-NEPJUHHUSA-N
MW412.39 g/mol
LogP1.78
Rot. Bonds4

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

4-[(2R,4S)-2-(hydroxymethyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-2-carbonitrile (PubChem CID 57335346) has the molecular formula C17H15F3N4O3S and a molecular weight of 412.39 g/mol. Its IUPAC name is 4-[(2R,4S)-2-(hydroxymethyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-2-carbonitrile.

Molecular Properties

Compound Name4-[(2R,4S)-2-(hydroxymethyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-2-carbonitrile
PubChem CID57335346
Molecular FormulaC17H15F3N4O3S
Molecular Weight412.39 g/mol
Exact Mass412.08
IUPAC Name4-[(2R,4S)-2-(hydroxymethyl)-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]2CO)n1
InChIInChI=1S/C17H15F3N4O3S/c18-17(19,20)13-3-1-2-4-14(13)28(26,27)12-7-11(10-25)24(9-12)16-5-6-22-15(8-21)23-16/h1-6,11-12,25H,7,9-10H2/t11-,12+/m1/s1
InChIKeyNZZCZIGYDUQCSB-NEPJUHHUSA-N
XLogP1.78
TPSA107.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.39
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[(2R,4S)-2-(hydroxymethyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-2-carbonitrile?
The IUPAC name of 4-[(2R,4S)-2-(hydroxymethyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-2-carbonitrile (CID 57335346) is 4-[(2R,4S)-2-(hydroxymethyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-2-carbonitrile.
What is the SMILES notation for 4-[(2R,4S)-2-(hydroxymethyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-2-carbonitrile?
The canonical SMILES for 4-[(2R,4S)-2-(hydroxymethyl)-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]2CO)n1.
What is the InChIKey of 4-[(2R,4S)-2-(hydroxymethyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-2-carbonitrile?
The InChIKey is NZZCZIGYDUQCSB-NEPJUHHUSA-N. The full InChI is InChI=1S/C17H15F3N4O3S/c18-17(19,20)13-3-1-2-4-14(13)28(26,27)12-7-11(10-25)24(9-12)16-5-6-22-15(8-21)23-16/h1-6,11-12,25H,7,9-10H2/t11-,12+/m1/s1.
What are the key properties of 4-[(2R,4S)-2-(hydroxymethyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-2-carbonitrile?
4-[(2R,4S)-2-(hydroxymethyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-2-carbonitrile has a molecular weight of 412.39 g/mol, XLogP of 1.78, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R,4S)-2-(hydroxymethyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-2-carbonitrile is sourced from PubChem (CID 57335346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).