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

C20H20F3N5O2S — CID 67511640

IUPAC(2S,4S)-1-(2-cyanopyrimidin-4-yl)-N-propyl-4-[2-(trifluoromethyl)phenyl]sulfinylpyrrolidine-2-carboxamide
SMILESCCCNC(=O)[C@@H]1C[C@H](S(=O)c2ccccc2C(F)(F)F)CN1c1ccnc(C#N)n1
InChIInChI=1S/C20H20F3N5O2S/c1-2-8-26-19(29)15-10-13(12-28(15)18-7-9-25-17(11-24)27-18)31(30)16-6-4-3-5-14(16)20(21,22)23/h3-7,9,13,15H,2,8,10,12H2,1H3,(H,26,29)/t13-,15-,31?/m0/s1
InChIKeyAFIXICVZFWHKTB-DVLUDUOXSA-N
MW451.47 g/mol
LogP2.65
Rot. Bonds6

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

(2S,4S)-1-(2-cyanopyrimidin-4-yl)-N-propyl-4-[2-(trifluoromethyl)phenyl]sulfinylpyrrolidine-2-carboxamide (PubChem CID 67511640) has the molecular formula C20H20F3N5O2S and a molecular weight of 451.47 g/mol. Its IUPAC name is (2S,4S)-1-(2-cyanopyrimidin-4-yl)-N-propyl-4-[2-(trifluoromethyl)phenyl]sulfinylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4S)-1-(2-cyanopyrimidin-4-yl)-N-propyl-4-[2-(trifluoromethyl)phenyl]sulfinylpyrrolidine-2-carboxamide
PubChem CID67511640
Molecular FormulaC20H20F3N5O2S
Molecular Weight451.47 g/mol
Exact Mass451.13
IUPAC Name(2S,4S)-1-(2-cyanopyrimidin-4-yl)-N-propyl-4-[2-(trifluoromethyl)phenyl]sulfinylpyrrolidine-2-carboxamide
SMILESCCCNC(=O)[C@@H]1C[C@H](S(=O)c2ccccc2C(F)(F)F)CN1c1ccnc(C#N)n1
InChIInChI=1S/C20H20F3N5O2S/c1-2-8-26-19(29)15-10-13(12-28(15)18-7-9-25-17(11-24)27-18)31(30)16-6-4-3-5-14(16)20(21,22)23/h3-7,9,13,15H,2,8,10,12H2,1H3,(H,26,29)/t13-,15-,31?/m0/s1
InChIKeyAFIXICVZFWHKTB-DVLUDUOXSA-N
XLogP2.65
TPSA98.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.47
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S,4S)-N-(cyanomethyl)-1-(2-cyanopyrimidin-4-yl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide
CID 57335772
1-(2-cyanopyrimidin-4-yl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid
CID 67510627
4-[(2S,4S)-2-(azetidine-1-carbonyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-2-carbonitrile
CID 57335638
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
2-[2-[[3-(trifluoromethyl)-2-pyridinyl]oxy]ethylcarbamoyl]cyclopropane-1-carboxylic acid
CID 120697842
[(2R,4S)-1-pyrimidin-4-yl-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-2-yl]methanol
CID 141328639
1-[(2R)-2-hydroxy-2-[2-(trifluoromethyl)phenyl]ethyl]-N-propylpiperidine-4-carboxamide
CID 52538350
N-butyl-5-oxo-1-[2-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 113188517
4-[2-[[3-(trifluoromethyl)-2-pyridinyl]oxy]ethylcarbamoyl]cyclohexane-1-carboxylic acid
CID 120697837
(2S,4R)-N-[2-(dimethylamino)ethyl]-4-(4-methylpyrimidin-2-yl)sulfanyl-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 42441080
4-(4-cyano-6-methylpyrimidin-2-yl)-N-propylmorpholine-3-carboxamide
CID 107545052

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-(2-cyanopyrimidin-4-yl)-N-propyl-4-[2-(trifluoromethyl)phenyl]sulfinylpyrrolidine-2-carboxamide?
The IUPAC name of (2S,4S)-1-(2-cyanopyrimidin-4-yl)-N-propyl-4-[2-(trifluoromethyl)phenyl]sulfinylpyrrolidine-2-carboxamide (CID 67511640) is (2S,4S)-1-(2-cyanopyrimidin-4-yl)-N-propyl-4-[2-(trifluoromethyl)phenyl]sulfinylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4S)-1-(2-cyanopyrimidin-4-yl)-N-propyl-4-[2-(trifluoromethyl)phenyl]sulfinylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4S)-1-(2-cyanopyrimidin-4-yl)-N-propyl-4-[2-(trifluoromethyl)phenyl]sulfinylpyrrolidine-2-carboxamide is CCCNC(=O)[C@@H]1C[C@H](S(=O)c2ccccc2C(F)(F)F)CN1c1ccnc(C#N)n1.
What is the InChIKey of (2S,4S)-1-(2-cyanopyrimidin-4-yl)-N-propyl-4-[2-(trifluoromethyl)phenyl]sulfinylpyrrolidine-2-carboxamide?
The InChIKey is AFIXICVZFWHKTB-DVLUDUOXSA-N. The full InChI is InChI=1S/C20H20F3N5O2S/c1-2-8-26-19(29)15-10-13(12-28(15)18-7-9-25-17(11-24)27-18)31(30)16-6-4-3-5-14(16)20(21,22)23/h3-7,9,13,15H,2,8,10,12H2,1H3,(H,26,29)/t13-,15-,31?/m0/s1.
What are the key properties of (2S,4S)-1-(2-cyanopyrimidin-4-yl)-N-propyl-4-[2-(trifluoromethyl)phenyl]sulfinylpyrrolidine-2-carboxamide?
(2S,4S)-1-(2-cyanopyrimidin-4-yl)-N-propyl-4-[2-(trifluoromethyl)phenyl]sulfinylpyrrolidine-2-carboxamide has a molecular weight of 451.47 g/mol, XLogP of 2.65, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-1-(2-cyanopyrimidin-4-yl)-N-propyl-4-[2-(trifluoromethyl)phenyl]sulfinylpyrrolidine-2-carboxamide is sourced from PubChem (CID 67511640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).