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

C17H14F3N5O3S — CID 67511626

IUPAC(2S,4S)-N-(2-cyanopyrimidin-4-yl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide
SMILESN#Cc1nccc(NC(=O)[C@@H]2C[C@H](S(=O)(=O)c3ccccc3C(F)(F)F)CN2)n1
InChIInChI=1S/C17H14F3N5O3S/c18-17(19,20)11-3-1-2-4-13(11)29(27,28)10-7-12(23-9-10)16(26)25-14-5-6-22-15(8-21)24-14/h1-6,10,12,23H,7,9H2,(H,22,24,25,26)/t10-,12-/m0/s1
InChIKeyAHUHLMCUZWODJF-JQWIXIFHSA-N
MW425.39 g/mol
LogP1.51
Rot. Bonds4

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

(2S,4S)-N-(2-cyanopyrimidin-4-yl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide (PubChem CID 67511626) has the molecular formula C17H14F3N5O3S and a molecular weight of 425.39 g/mol. Its IUPAC name is (2S,4S)-N-(2-cyanopyrimidin-4-yl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4S)-N-(2-cyanopyrimidin-4-yl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide
PubChem CID67511626
Molecular FormulaC17H14F3N5O3S
Molecular Weight425.39 g/mol
Exact Mass425.08
IUPAC Name(2S,4S)-N-(2-cyanopyrimidin-4-yl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide
SMILESN#Cc1nccc(NC(=O)[C@@H]2C[C@H](S(=O)(=O)c3ccccc3C(F)(F)F)CN2)n1
InChIInChI=1S/C17H14F3N5O3S/c18-17(19,20)11-3-1-2-4-13(11)29(27,28)10-7-12(23-9-10)16(26)25-14-5-6-22-15(8-21)24-14/h1-6,10,12,23H,7,9H2,(H,22,24,25,26)/t10-,12-/m0/s1
InChIKeyAHUHLMCUZWODJF-JQWIXIFHSA-N
XLogP1.51
TPSA124.84 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.39
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-(2-cyanopyrimidin-4-yl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid
CID 67510627
methyl (2S,4R)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylate
CID 66771131
4-[(2S,4S)-2-(azetidine-1-carbonyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-2-carbonitrile
CID 57335638
(2S,4S)-N-(cyanomethyl)-1-(2-cyanopyrimidin-4-yl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide
CID 57335772
4-[(3S)-3-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-2-carbonitrile
CID 57335345
N-[4-cyano-2-(trifluoromethyl)phenyl]-4-hydroxypyrrolidine-2-carboxamide
CID 43703870
(2S,4R)-4-(2-chlorophenyl)sulfonyl-N-[(2-cyanophenyl)methyl]pyrrolidine-2-carboxamide;hydrochloride
CID 66770653
(2S,4R)-N-(1-cyanocyclopropyl)-4-[4-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide
CID 59543809
4-methoxy-N-[2-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide
CID 61215179
(2S,4R)-N-(1-cyanocyclopropyl)-4-[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide;hydrochloride
CID 66771172
4-[4-bromo-2-(1,1-difluoroprop-2-enyl)phenyl]sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide
CID 91562933
2-cyano-N-[[4-(trifluoromethyl)phenyl]methyl]-4-[3-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-5-carboxamide
CID 76514442

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-N-(2-cyanopyrimidin-4-yl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide?
The IUPAC name of (2S,4S)-N-(2-cyanopyrimidin-4-yl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide (CID 67511626) is (2S,4S)-N-(2-cyanopyrimidin-4-yl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4S)-N-(2-cyanopyrimidin-4-yl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4S)-N-(2-cyanopyrimidin-4-yl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide is N#Cc1nccc(NC(=O)[C@@H]2C[C@H](S(=O)(=O)c3ccccc3C(F)(F)F)CN2)n1.
What is the InChIKey of (2S,4S)-N-(2-cyanopyrimidin-4-yl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide?
The InChIKey is AHUHLMCUZWODJF-JQWIXIFHSA-N. The full InChI is InChI=1S/C17H14F3N5O3S/c18-17(19,20)11-3-1-2-4-13(11)29(27,28)10-7-12(23-9-10)16(26)25-14-5-6-22-15(8-21)24-14/h1-6,10,12,23H,7,9H2,(H,22,24,25,26)/t10-,12-/m0/s1.
What are the key properties of (2S,4S)-N-(2-cyanopyrimidin-4-yl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide?
(2S,4S)-N-(2-cyanopyrimidin-4-yl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide has a molecular weight of 425.39 g/mol, XLogP of 1.51, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-N-(2-cyanopyrimidin-4-yl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide is sourced from PubChem (CID 67511626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).