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

C21H17F3N6O3S — CID 57335775

IUPAC(2S,4S)-N-(1-cyanocyclopropyl)-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(=O)NC2(C#N)CC2)n1
InChIInChI=1S/C21H17F3N6O3S/c22-21(23,24)14-3-1-2-4-16(14)34(32,33)13-9-15(19(31)29-20(12-26)6-7-20)30(11-13)18-5-8-27-17(10-25)28-18/h1-5,8,13,15H,6-7,9,11H2,(H,29,31)/t13-,15-/m0/s1
InChIKeyZGYITMRLIURKCR-ZFWWWQNUSA-N
MW490.47 g/mol
LogP1.96
Rot. Bonds5

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

(2S,4S)-N-(1-cyanocyclopropyl)-1-(2-cyanopyrimidin-4-yl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide (PubChem CID 57335775) has the molecular formula C21H17F3N6O3S and a molecular weight of 490.47 g/mol. Its IUPAC name is (2S,4S)-N-(1-cyanocyclopropyl)-1-(2-cyanopyrimidin-4-yl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4S)-N-(1-cyanocyclopropyl)-1-(2-cyanopyrimidin-4-yl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide
PubChem CID57335775
Molecular FormulaC21H17F3N6O3S
Molecular Weight490.47 g/mol
Exact Mass490.10
IUPAC Name(2S,4S)-N-(1-cyanocyclopropyl)-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(=O)NC2(C#N)CC2)n1
InChIInChI=1S/C21H17F3N6O3S/c22-21(23,24)14-3-1-2-4-16(14)34(32,33)13-9-15(19(31)29-20(12-26)6-7-20)30(11-13)18-5-8-27-17(10-25)28-18/h1-5,8,13,15H,6-7,9,11H2,(H,29,31)/t13-,15-/m0/s1
InChIKeyZGYITMRLIURKCR-ZFWWWQNUSA-N
XLogP1.96
TPSA139.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.47
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-cyano-N-[1-(4-fluorophenyl)cyclopropyl]-4-[(3S)-3-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-5-carboxamide
CID 57334593
2-cyano-N-(2-phenylcyclopropyl)-4-[(3S)-3-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-5-carboxamide
CID 57334741
(2S,4S)-1-(2-cyanopyrimidin-4-yl)-N-(2,2,2-trifluoroethyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide
CID 57335637
(2S,4S)-1-(2-cyanopyrimidin-4-yl)-4-[2-(trifluoromethyl)phenyl]sulfonyl-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrrolidine-2-carboxamide
CID 57335639
(2S,4S)-1-(2-cyanopyrimidin-4-yl)-N,N-diethyl-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide
CID 57335640
(4S)-1-[2-cyano-6-(trifluoromethyl)pyrimidin-4-yl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide
CID 57335918
US10689339, Example 44
CID 130366294
US10689339, Example 62
CID 130366296
US10689339, Example 51
CID 130366538
US10689339, Example 39
CID 130366586
4-[(2R,4S)-2-[(3,3-difluoropyrrolidin-1-yl)methyl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-2-carbonitrile
CID 57335492
4-[(2S,4S)-2-(azetidine-1-carbonyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-2-carbonitrile
CID 57335638

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-N-(1-cyanocyclopropyl)-1-(2-cyanopyrimidin-4-yl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide?
The IUPAC name of (2S,4S)-N-(1-cyanocyclopropyl)-1-(2-cyanopyrimidin-4-yl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide (CID 57335775) is (2S,4S)-N-(1-cyanocyclopropyl)-1-(2-cyanopyrimidin-4-yl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4S)-N-(1-cyanocyclopropyl)-1-(2-cyanopyrimidin-4-yl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4S)-N-(1-cyanocyclopropyl)-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(=O)NC2(C#N)CC2)n1.
What is the InChIKey of (2S,4S)-N-(1-cyanocyclopropyl)-1-(2-cyanopyrimidin-4-yl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide?
The InChIKey is ZGYITMRLIURKCR-ZFWWWQNUSA-N. The full InChI is InChI=1S/C21H17F3N6O3S/c22-21(23,24)14-3-1-2-4-16(14)34(32,33)13-9-15(19(31)29-20(12-26)6-7-20)30(11-13)18-5-8-27-17(10-25)28-18/h1-5,8,13,15H,6-7,9,11H2,(H,29,31)/t13-,15-/m0/s1.
What are the key properties of (2S,4S)-N-(1-cyanocyclopropyl)-1-(2-cyanopyrimidin-4-yl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide?
(2S,4S)-N-(1-cyanocyclopropyl)-1-(2-cyanopyrimidin-4-yl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide has a molecular weight of 490.47 g/mol, XLogP of 1.96, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-N-(1-cyanocyclopropyl)-1-(2-cyanopyrimidin-4-yl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide is sourced from PubChem (CID 57335775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).