(2S,4S)-1-(2-cyanopyrimidin-4-yl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide

C17H14F3N5O3S — CID 57335642

IUPAC(2S,4S)-1-(2-cyanopyrimidin-4-yl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide
SMILESN#Cc1nccc(N2C[C@@H](S(=O)(=O)c3ccccc3C(F)(F)F)C[C@H]2C(N)=O)n1
InChIInChI=1S/C17H14F3N5O3S/c18-17(19,20)11-3-1-2-4-13(11)29(27,28)10-7-12(16(22)26)25(9-10)15-5-6-23-14(8-21)24-15/h1-6,10,12H,7,9H2,(H2,22,26)/t10-,12-/m0/s1
InChIKeyRJFYTUSXTCXQDV-JQWIXIFHSA-N
MW425.39 g/mol
LogP1.27
Rot. Bonds4

About (2S,4S)-1-(2-cyanopyrimidin-4-yl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide

(2S,4S)-1-(2-cyanopyrimidin-4-yl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide (PubChem CID 57335642) has the molecular formula C17H14F3N5O3S and a molecular weight of 425.39 g/mol. Its IUPAC name is (2S,4S)-1-(2-cyanopyrimidin-4-yl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4S)-1-(2-cyanopyrimidin-4-yl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide
PubChem CID57335642
Molecular FormulaC17H14F3N5O3S
Molecular Weight425.39 g/mol
Exact Mass425.08
IUPAC Name(2S,4S)-1-(2-cyanopyrimidin-4-yl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide
SMILESN#Cc1nccc(N2C[C@@H](S(=O)(=O)c3ccccc3C(F)(F)F)C[C@H]2C(N)=O)n1
InChIInChI=1S/C17H14F3N5O3S/c18-17(19,20)11-3-1-2-4-13(11)29(27,28)10-7-12(16(22)26)25(9-10)15-5-6-23-14(8-21)24-15/h1-6,10,12H,7,9H2,(H2,22,26)/t10-,12-/m0/s1
InChIKeyRJFYTUSXTCXQDV-JQWIXIFHSA-N
XLogP1.27
TPSA130.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.39
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-(2-cyanopyrimidin-4-yl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide?
The IUPAC name of (2S,4S)-1-(2-cyanopyrimidin-4-yl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide (CID 57335642) is (2S,4S)-1-(2-cyanopyrimidin-4-yl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4S)-1-(2-cyanopyrimidin-4-yl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4S)-1-(2-cyanopyrimidin-4-yl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide is N#Cc1nccc(N2C[C@@H](S(=O)(=O)c3ccccc3C(F)(F)F)C[C@H]2C(N)=O)n1.
What is the InChIKey of (2S,4S)-1-(2-cyanopyrimidin-4-yl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide?
The InChIKey is RJFYTUSXTCXQDV-JQWIXIFHSA-N. The full InChI is InChI=1S/C17H14F3N5O3S/c18-17(19,20)11-3-1-2-4-13(11)29(27,28)10-7-12(16(22)26)25(9-10)15-5-6-23-14(8-21)24-15/h1-6,10,12H,7,9H2,(H2,22,26)/t10-,12-/m0/s1.
What are the key properties of (2S,4S)-1-(2-cyanopyrimidin-4-yl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide?
(2S,4S)-1-(2-cyanopyrimidin-4-yl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide has a molecular weight of 425.39 g/mol, XLogP of 1.27, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-1-(2-cyanopyrimidin-4-yl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide is sourced from PubChem (CID 57335642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).