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

C21H22F3N5O3S — CID 57335640

IUPAC(2S,4S)-1-(2-cyanopyrimidin-4-yl)-N,N-diethyl-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide
SMILESCCN(CC)C(=O)[C@@H]1C[C@H](S(=O)(=O)c2ccccc2C(F)(F)F)CN1c1ccnc(C#N)n1
InChIInChI=1S/C21H22F3N5O3S/c1-3-28(4-2)20(30)16-11-14(13-29(16)19-9-10-26-18(12-25)27-19)33(31,32)17-8-6-5-7-15(17)21(22,23)24/h5-10,14,16H,3-4,11,13H2,1-2H3/t14-,16-/m0/s1
InChIKeyQUQUZIZDCFHIPZ-HOCLYGCPSA-N
MW481.50 g/mol
LogP2.66
Rot. Bonds6

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

(2S,4S)-1-(2-cyanopyrimidin-4-yl)-N,N-diethyl-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide (PubChem CID 57335640) has the molecular formula C21H22F3N5O3S and a molecular weight of 481.50 g/mol. Its IUPAC name is (2S,4S)-1-(2-cyanopyrimidin-4-yl)-N,N-diethyl-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4S)-1-(2-cyanopyrimidin-4-yl)-N,N-diethyl-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide
PubChem CID57335640
Molecular FormulaC21H22F3N5O3S
Molecular Weight481.50 g/mol
Exact Mass481.14
IUPAC Name(2S,4S)-1-(2-cyanopyrimidin-4-yl)-N,N-diethyl-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide
SMILESCCN(CC)C(=O)[C@@H]1C[C@H](S(=O)(=O)c2ccccc2C(F)(F)F)CN1c1ccnc(C#N)n1
InChIInChI=1S/C21H22F3N5O3S/c1-3-28(4-2)20(30)16-11-14(13-29(16)19-9-10-26-18(12-25)27-19)33(31,32)17-8-6-5-7-15(17)21(22,23)24/h5-10,14,16H,3-4,11,13H2,1-2H3/t14-,16-/m0/s1
InChIKeyQUQUZIZDCFHIPZ-HOCLYGCPSA-N
XLogP2.66
TPSA107.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.50
LogP ≤ 52.66
H-Bond Donors ≤ 50
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,N-diethyl-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide?
The IUPAC name of (2S,4S)-1-(2-cyanopyrimidin-4-yl)-N,N-diethyl-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide (CID 57335640) is (2S,4S)-1-(2-cyanopyrimidin-4-yl)-N,N-diethyl-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4S)-1-(2-cyanopyrimidin-4-yl)-N,N-diethyl-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4S)-1-(2-cyanopyrimidin-4-yl)-N,N-diethyl-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide is CCN(CC)C(=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,N-diethyl-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide?
The InChIKey is QUQUZIZDCFHIPZ-HOCLYGCPSA-N. The full InChI is InChI=1S/C21H22F3N5O3S/c1-3-28(4-2)20(30)16-11-14(13-29(16)19-9-10-26-18(12-25)27-19)33(31,32)17-8-6-5-7-15(17)21(22,23)24/h5-10,14,16H,3-4,11,13H2,1-2H3/t14-,16-/m0/s1.
What are the key properties of (2S,4S)-1-(2-cyanopyrimidin-4-yl)-N,N-diethyl-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide?
(2S,4S)-1-(2-cyanopyrimidin-4-yl)-N,N-diethyl-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide has a molecular weight of 481.50 g/mol, XLogP of 2.66, 6 rotatable bonds, 0 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,N-diethyl-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide is sourced from PubChem (CID 57335640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).