5-[(3R)-4-[4-cyano-2-(2,2,2-trifluoroethoxy)phenoxy]-3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfonylpyridine-2-carbonitrile

C20H17F3N4O6S — CID 134378849

IUPAC5-[(3R)-4-[4-cyano-2-(2,2,2-trifluoroethoxy)phenoxy]-3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfonylpyridine-2-carbonitrile
SMILESN#Cc1ccc(OC2CN(S(=O)(=O)c3ccc(C#N)nc3)C[C@@]2(O)CO)c(OCC(F)(F)F)c1
InChIInChI=1S/C20H17F3N4O6S/c21-20(22,23)12-32-17-5-13(6-24)1-4-16(17)33-18-9-27(10-19(18,29)11-28)34(30,31)15-3-2-14(7-25)26-8-15/h1-5,8,18,28-29H,9-12H2/t18?,19-/m1/s1
InChIKeyJEHGGJCCDILKCA-MUMRKEEXSA-N
MW498.44 g/mol
LogP0.94
Rot. Bonds7

About 5-[(3R)-4-[4-cyano-2-(2,2,2-trifluoroethoxy)phenoxy]-3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfonylpyridine-2-carbonitrile

5-[(3R)-4-[4-cyano-2-(2,2,2-trifluoroethoxy)phenoxy]-3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfonylpyridine-2-carbonitrile (PubChem CID 134378849) has the molecular formula C20H17F3N4O6S and a molecular weight of 498.44 g/mol. Its IUPAC name is 5-[(3R)-4-[4-cyano-2-(2,2,2-trifluoroethoxy)phenoxy]-3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfonylpyridine-2-carbonitrile.

Molecular Properties

Compound Name5-[(3R)-4-[4-cyano-2-(2,2,2-trifluoroethoxy)phenoxy]-3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfonylpyridine-2-carbonitrile
PubChem CID134378849
Molecular FormulaC20H17F3N4O6S
Molecular Weight498.44 g/mol
Exact Mass498.08
IUPAC Name5-[(3R)-4-[4-cyano-2-(2,2,2-trifluoroethoxy)phenoxy]-3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfonylpyridine-2-carbonitrile
SMILESN#Cc1ccc(OC2CN(S(=O)(=O)c3ccc(C#N)nc3)C[C@@]2(O)CO)c(OCC(F)(F)F)c1
InChIInChI=1S/C20H17F3N4O6S/c21-20(22,23)12-32-17-5-13(6-24)1-4-16(17)33-18-9-27(10-19(18,29)11-28)34(30,31)15-3-2-14(7-25)26-8-15/h1-5,8,18,28-29H,9-12H2/t18?,19-/m1/s1
InChIKeyJEHGGJCCDILKCA-MUMRKEEXSA-N
XLogP0.94
TPSA156.77 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.44
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

4-[(3S,4R)-1-(benzenesulfonyl)-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxy-2-fluoro-5-(2,2,2-trifluoroethoxy)benzonitrile
CID 139300589
5-[(3R)-4-(4-cyano-3-fluorophenoxy)-3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfonylpyridine-2-carbonitrile
CID 134378320
4-[(3S)-1-(4-cyanophenyl)sulfinyl-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxy-3-(2,2,2-trifluoroethoxy)benzonitrile
CID 156567179
4-[(3S,4R)-1-[2-cyano-4-(trifluoromethyl)phenyl]sulfonyl-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxy-3-phenylmethoxybenzonitrile
CID 134367563
4-[(3S,4R)-1-[2-cyano-4-(trifluoromethyl)phenyl]sulfonyl-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxy-3-fluorobenzonitrile
CID 139300801
methyl 5-cyano-2-[(4R)-1-[2-cyano-4-(trifluoromethyl)phenyl]sulfonyl-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxybenzoate
CID 134378848
2-fluoro-4-[(3S,4R)-4-hydroxy-4-(hydroxymethyl)-1-[4-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]oxybenzonitrile
CID 139300726
5-[(3S,4R)-1-(2-chloro-4-methylphenyl)sulfonyl-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxypyridine-2-carbonitrile
CID 134367638
4-[(3S,4R)-1-[[2-chloro-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxy-2-fluorobenzonitrile
CID 139300740
4-[(4R)-1-[[5-(3,3-dimethylbut-1-ynyl)-2-pyridinyl]sulfonyl]-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxy-2-fluorobenzonitrile
CID 134378882
4-[(4R)-1-[(5-chloro-2-pyridinyl)sulfonyl]-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxynaphthalene-1-carbonitrile
CID 134378340
5-chloro-2-[(3R,4S)-3-hydroxy-3-(hydroxymethyl)-4-(2,3,4-trifluorophenoxy)pyrrolidin-1-yl]sulfonylbenzonitrile
CID 139300865

Frequently Asked Questions

What is the IUPAC name of 5-[(3R)-4-[4-cyano-2-(2,2,2-trifluoroethoxy)phenoxy]-3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfonylpyridine-2-carbonitrile?
The IUPAC name of 5-[(3R)-4-[4-cyano-2-(2,2,2-trifluoroethoxy)phenoxy]-3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfonylpyridine-2-carbonitrile (CID 134378849) is 5-[(3R)-4-[4-cyano-2-(2,2,2-trifluoroethoxy)phenoxy]-3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfonylpyridine-2-carbonitrile.
What is the SMILES notation for 5-[(3R)-4-[4-cyano-2-(2,2,2-trifluoroethoxy)phenoxy]-3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfonylpyridine-2-carbonitrile?
The canonical SMILES for 5-[(3R)-4-[4-cyano-2-(2,2,2-trifluoroethoxy)phenoxy]-3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfonylpyridine-2-carbonitrile is N#Cc1ccc(OC2CN(S(=O)(=O)c3ccc(C#N)nc3)C[C@@]2(O)CO)c(OCC(F)(F)F)c1.
What is the InChIKey of 5-[(3R)-4-[4-cyano-2-(2,2,2-trifluoroethoxy)phenoxy]-3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfonylpyridine-2-carbonitrile?
The InChIKey is JEHGGJCCDILKCA-MUMRKEEXSA-N. The full InChI is InChI=1S/C20H17F3N4O6S/c21-20(22,23)12-32-17-5-13(6-24)1-4-16(17)33-18-9-27(10-19(18,29)11-28)34(30,31)15-3-2-14(7-25)26-8-15/h1-5,8,18,28-29H,9-12H2/t18?,19-/m1/s1.
What are the key properties of 5-[(3R)-4-[4-cyano-2-(2,2,2-trifluoroethoxy)phenoxy]-3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfonylpyridine-2-carbonitrile?
5-[(3R)-4-[4-cyano-2-(2,2,2-trifluoroethoxy)phenoxy]-3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfonylpyridine-2-carbonitrile has a molecular weight of 498.44 g/mol, XLogP of 0.94, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3R)-4-[4-cyano-2-(2,2,2-trifluoroethoxy)phenoxy]-3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfonylpyridine-2-carbonitrile is sourced from PubChem (CID 134378849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).