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

C19H15F6N5O3S — CID 57335637

IUPAC(2S,4S)-1-(2-cyanopyrimidin-4-yl)-N-(2,2,2-trifluoroethyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide
SMILESN#Cc1nccc(N2C[C@@H](S(=O)(=O)c3ccccc3C(F)(F)F)C[C@H]2C(=O)NCC(F)(F)F)n1
InChIInChI=1S/C19H15F6N5O3S/c20-18(21,22)10-28-17(31)13-7-11(9-30(13)16-5-6-27-15(8-26)29-16)34(32,33)14-4-2-1-3-12(14)19(23,24)25/h1-6,11,13H,7,9-10H2,(H,28,31)/t11-,13-/m0/s1
InChIKeyTUBLHCCHVGDNHR-AAEUAGOBSA-N
MW507.42 g/mol
LogP2.47
Rot. Bonds5

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

(2S,4S)-1-(2-cyanopyrimidin-4-yl)-N-(2,2,2-trifluoroethyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide (PubChem CID 57335637) has the molecular formula C19H15F6N5O3S and a molecular weight of 507.42 g/mol. Its IUPAC name is (2S,4S)-1-(2-cyanopyrimidin-4-yl)-N-(2,2,2-trifluoroethyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4S)-1-(2-cyanopyrimidin-4-yl)-N-(2,2,2-trifluoroethyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide
PubChem CID57335637
Molecular FormulaC19H15F6N5O3S
Molecular Weight507.42 g/mol
Exact Mass507.08
IUPAC Name(2S,4S)-1-(2-cyanopyrimidin-4-yl)-N-(2,2,2-trifluoroethyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide
SMILESN#Cc1nccc(N2C[C@@H](S(=O)(=O)c3ccccc3C(F)(F)F)C[C@H]2C(=O)NCC(F)(F)F)n1
InChIInChI=1S/C19H15F6N5O3S/c20-18(21,22)10-28-17(31)13-7-11(9-30(13)16-5-6-27-15(8-26)29-16)34(32,33)14-4-2-1-3-12(14)19(23,24)25/h1-6,11,13H,7,9-10H2,(H,28,31)/t11-,13-/m0/s1
InChIKeyTUBLHCCHVGDNHR-AAEUAGOBSA-N
XLogP2.47
TPSA116.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.42
LogP ≤ 52.47
H-Bond Donors ≤ 51
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-(2,2,2-trifluoroethyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide?
The IUPAC name of (2S,4S)-1-(2-cyanopyrimidin-4-yl)-N-(2,2,2-trifluoroethyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide (CID 57335637) is (2S,4S)-1-(2-cyanopyrimidin-4-yl)-N-(2,2,2-trifluoroethyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4S)-1-(2-cyanopyrimidin-4-yl)-N-(2,2,2-trifluoroethyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4S)-1-(2-cyanopyrimidin-4-yl)-N-(2,2,2-trifluoroethyl)-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)NCC(F)(F)F)n1.
What is the InChIKey of (2S,4S)-1-(2-cyanopyrimidin-4-yl)-N-(2,2,2-trifluoroethyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide?
The InChIKey is TUBLHCCHVGDNHR-AAEUAGOBSA-N. The full InChI is InChI=1S/C19H15F6N5O3S/c20-18(21,22)10-28-17(31)13-7-11(9-30(13)16-5-6-27-15(8-26)29-16)34(32,33)14-4-2-1-3-12(14)19(23,24)25/h1-6,11,13H,7,9-10H2,(H,28,31)/t11-,13-/m0/s1.
What are the key properties of (2S,4S)-1-(2-cyanopyrimidin-4-yl)-N-(2,2,2-trifluoroethyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide?
(2S,4S)-1-(2-cyanopyrimidin-4-yl)-N-(2,2,2-trifluoroethyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide has a molecular weight of 507.42 g/mol, XLogP of 2.47, 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-(2,2,2-trifluoroethyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide is sourced from PubChem (CID 57335637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).