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

C20H20F3N5O3S — CID 57335914

IUPAC(2S,4S)-1-(2-cyanopyrimidin-4-yl)-N-propan-2-yl-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide
SMILESCC(C)NC(=O)[C@@H]1C[C@H](S(=O)(=O)c2ccccc2C(F)(F)F)CN1c1ccnc(C#N)n1
InChIInChI=1S/C20H20F3N5O3S/c1-12(2)26-19(29)15-9-13(11-28(15)18-7-8-25-17(10-24)27-18)32(30,31)16-6-4-3-5-14(16)20(21,22)23/h3-8,12-13,15H,9,11H2,1-2H3,(H,26,29)/t13-,15-/m0/s1
InChIKeyOBVOFQOKGLXZGO-ZFWWWQNUSA-N
MW467.47 g/mol
LogP2.31
Rot. Bonds5

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

(2S,4S)-1-(2-cyanopyrimidin-4-yl)-N-propan-2-yl-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide (PubChem CID 57335914) has the molecular formula C20H20F3N5O3S and a molecular weight of 467.47 g/mol. Its IUPAC name is (2S,4S)-1-(2-cyanopyrimidin-4-yl)-N-propan-2-yl-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4S)-1-(2-cyanopyrimidin-4-yl)-N-propan-2-yl-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide
PubChem CID57335914
Molecular FormulaC20H20F3N5O3S
Molecular Weight467.47 g/mol
Exact Mass467.12
IUPAC Name(2S,4S)-1-(2-cyanopyrimidin-4-yl)-N-propan-2-yl-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide
SMILESCC(C)NC(=O)[C@@H]1C[C@H](S(=O)(=O)c2ccccc2C(F)(F)F)CN1c1ccnc(C#N)n1
InChIInChI=1S/C20H20F3N5O3S/c1-12(2)26-19(29)15-9-13(11-28(15)18-7-8-25-17(10-24)27-18)32(30,31)16-6-4-3-5-14(16)20(21,22)23/h3-8,12-13,15H,9,11H2,1-2H3,(H,26,29)/t13-,15-/m0/s1
InChIKeyOBVOFQOKGLXZGO-ZFWWWQNUSA-N
XLogP2.31
TPSA116.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.47
LogP ≤ 52.31
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)-N-propan-2-yl-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide?
The IUPAC name of (2S,4S)-1-(2-cyanopyrimidin-4-yl)-N-propan-2-yl-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide (CID 57335914) is (2S,4S)-1-(2-cyanopyrimidin-4-yl)-N-propan-2-yl-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4S)-1-(2-cyanopyrimidin-4-yl)-N-propan-2-yl-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4S)-1-(2-cyanopyrimidin-4-yl)-N-propan-2-yl-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide is CC(C)NC(=O)[C@@H]1C[C@H](S(=O)(=O)c2ccccc2C(F)(F)F)CN1c1ccnc(C#N)n1.
What is the InChIKey of (2S,4S)-1-(2-cyanopyrimidin-4-yl)-N-propan-2-yl-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide?
The InChIKey is OBVOFQOKGLXZGO-ZFWWWQNUSA-N. The full InChI is InChI=1S/C20H20F3N5O3S/c1-12(2)26-19(29)15-9-13(11-28(15)18-7-8-25-17(10-24)27-18)32(30,31)16-6-4-3-5-14(16)20(21,22)23/h3-8,12-13,15H,9,11H2,1-2H3,(H,26,29)/t13-,15-/m0/s1.
What are the key properties of (2S,4S)-1-(2-cyanopyrimidin-4-yl)-N-propan-2-yl-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide?
(2S,4S)-1-(2-cyanopyrimidin-4-yl)-N-propan-2-yl-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide has a molecular weight of 467.47 g/mol, XLogP of 2.31, 5 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)-N-propan-2-yl-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide is sourced from PubChem (CID 57335914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).