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

C19H18F3N5O3S — CID 57335771

IUPAC(2S,4S)-1-(2-cyanopyrimidin-4-yl)-N-ethyl-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide
SMILESCCNC(=O)[C@@H]1C[C@H](S(=O)(=O)c2ccccc2C(F)(F)F)CN1c1ccnc(C#N)n1
InChIInChI=1S/C19H18F3N5O3S/c1-2-24-18(28)14-9-12(11-27(14)17-7-8-25-16(10-23)26-17)31(29,30)15-6-4-3-5-13(15)19(20,21)22/h3-8,12,14H,2,9,11H2,1H3,(H,24,28)/t12-,14-/m0/s1
InChIKeyBWLCFQFODQNZAM-JSGCOSHPSA-N
MW453.45 g/mol
LogP1.92
Rot. Bonds5

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

(2S,4S)-1-(2-cyanopyrimidin-4-yl)-N-ethyl-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide (PubChem CID 57335771) has the molecular formula C19H18F3N5O3S and a molecular weight of 453.45 g/mol. Its IUPAC name is (2S,4S)-1-(2-cyanopyrimidin-4-yl)-N-ethyl-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4S)-1-(2-cyanopyrimidin-4-yl)-N-ethyl-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide
PubChem CID57335771
Molecular FormulaC19H18F3N5O3S
Molecular Weight453.45 g/mol
Exact Mass453.11
IUPAC Name(2S,4S)-1-(2-cyanopyrimidin-4-yl)-N-ethyl-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide
SMILESCCNC(=O)[C@@H]1C[C@H](S(=O)(=O)c2ccccc2C(F)(F)F)CN1c1ccnc(C#N)n1
InChIInChI=1S/C19H18F3N5O3S/c1-2-24-18(28)14-9-12(11-27(14)17-7-8-25-16(10-23)26-17)31(29,30)15-6-4-3-5-13(15)19(20,21)22/h3-8,12,14H,2,9,11H2,1H3,(H,24,28)/t12-,14-/m0/s1
InChIKeyBWLCFQFODQNZAM-JSGCOSHPSA-N
XLogP1.92
TPSA116.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.45
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-cyano-N-[[4-(trifluoromethyl)phenyl]methyl]-4-[(3S)-3-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-5-carboxamide
CID 57334591
2-cyano-N-(2-phenylcyclopropyl)-4-[(3S)-3-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-5-carboxamide
CID 57334741
2-cyano-N-(2,2,2-trifluoroethyl)-4-[(3S)-3-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-5-carboxamide
CID 57334742
4-[(3S)-3-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-2-carbonitrile
CID 57335345
(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
(2S,4S)-N-(1-cyanocyclopropyl)-1-(2-cyanopyrimidin-4-yl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide
CID 57335775
(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

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-(2-cyanopyrimidin-4-yl)-N-ethyl-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide?
The IUPAC name of (2S,4S)-1-(2-cyanopyrimidin-4-yl)-N-ethyl-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide (CID 57335771) is (2S,4S)-1-(2-cyanopyrimidin-4-yl)-N-ethyl-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4S)-1-(2-cyanopyrimidin-4-yl)-N-ethyl-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4S)-1-(2-cyanopyrimidin-4-yl)-N-ethyl-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide is CCNC(=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-ethyl-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide?
The InChIKey is BWLCFQFODQNZAM-JSGCOSHPSA-N. The full InChI is InChI=1S/C19H18F3N5O3S/c1-2-24-18(28)14-9-12(11-27(14)17-7-8-25-16(10-23)26-17)31(29,30)15-6-4-3-5-13(15)19(20,21)22/h3-8,12,14H,2,9,11H2,1H3,(H,24,28)/t12-,14-/m0/s1.
What are the key properties of (2S,4S)-1-(2-cyanopyrimidin-4-yl)-N-ethyl-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide?
(2S,4S)-1-(2-cyanopyrimidin-4-yl)-N-ethyl-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide has a molecular weight of 453.45 g/mol, XLogP of 1.92, 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-ethyl-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide is sourced from PubChem (CID 57335771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).