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

C18H15FN4O5S — CID 134378320

IUPAC5-[(3R)-4-(4-cyano-3-fluorophenoxy)-3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfonylpyridine-2-carbonitrile
SMILESN#Cc1ccc(S(=O)(=O)N2CC(Oc3ccc(C#N)c(F)c3)[C@](O)(CO)C2)cn1
InChIInChI=1S/C18H15FN4O5S/c19-16-5-14(3-1-12(16)6-20)28-17-9-23(10-18(17,25)11-24)29(26,27)15-4-2-13(7-21)22-8-15/h1-5,8,17,24-25H,9-11H2/t17?,18-/m1/s1
InChIKeySZLCLXSFLBZYLC-QRWMCTBCSA-N
MW418.41 g/mol
LogP0.14
Rot. Bonds5

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

5-[(3R)-4-(4-cyano-3-fluorophenoxy)-3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfonylpyridine-2-carbonitrile (PubChem CID 134378320) has the molecular formula C18H15FN4O5S and a molecular weight of 418.41 g/mol. Its IUPAC name is 5-[(3R)-4-(4-cyano-3-fluorophenoxy)-3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfonylpyridine-2-carbonitrile.

Molecular Properties

Compound Name5-[(3R)-4-(4-cyano-3-fluorophenoxy)-3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfonylpyridine-2-carbonitrile
PubChem CID134378320
Molecular FormulaC18H15FN4O5S
Molecular Weight418.41 g/mol
Exact Mass418.07
IUPAC Name5-[(3R)-4-(4-cyano-3-fluorophenoxy)-3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfonylpyridine-2-carbonitrile
SMILESN#Cc1ccc(S(=O)(=O)N2CC(Oc3ccc(C#N)c(F)c3)[C@](O)(CO)C2)cn1
InChIInChI=1S/C18H15FN4O5S/c19-16-5-14(3-1-12(16)6-20)28-17-9-23(10-18(17,25)11-24)29(26,27)15-4-2-13(7-21)22-8-15/h1-5,8,17,24-25H,9-11H2/t17?,18-/m1/s1
InChIKeySZLCLXSFLBZYLC-QRWMCTBCSA-N
XLogP0.14
TPSA147.54 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.41
LogP ≤ 50.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[(3R)-4-(4-cyano-3-fluorophenoxy)-3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfonylpyridine-2-carbonitrile?
The IUPAC name of 5-[(3R)-4-(4-cyano-3-fluorophenoxy)-3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfonylpyridine-2-carbonitrile (CID 134378320) is 5-[(3R)-4-(4-cyano-3-fluorophenoxy)-3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfonylpyridine-2-carbonitrile.
What is the SMILES notation for 5-[(3R)-4-(4-cyano-3-fluorophenoxy)-3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfonylpyridine-2-carbonitrile?
The canonical SMILES for 5-[(3R)-4-(4-cyano-3-fluorophenoxy)-3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfonylpyridine-2-carbonitrile is N#Cc1ccc(S(=O)(=O)N2CC(Oc3ccc(C#N)c(F)c3)[C@](O)(CO)C2)cn1.
What is the InChIKey of 5-[(3R)-4-(4-cyano-3-fluorophenoxy)-3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfonylpyridine-2-carbonitrile?
The InChIKey is SZLCLXSFLBZYLC-QRWMCTBCSA-N. The full InChI is InChI=1S/C18H15FN4O5S/c19-16-5-14(3-1-12(16)6-20)28-17-9-23(10-18(17,25)11-24)29(26,27)15-4-2-13(7-21)22-8-15/h1-5,8,17,24-25H,9-11H2/t17?,18-/m1/s1.
What are the key properties of 5-[(3R)-4-(4-cyano-3-fluorophenoxy)-3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfonylpyridine-2-carbonitrile?
5-[(3R)-4-(4-cyano-3-fluorophenoxy)-3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfonylpyridine-2-carbonitrile has a molecular weight of 418.41 g/mol, XLogP of 0.14, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3R)-4-(4-cyano-3-fluorophenoxy)-3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfonylpyridine-2-carbonitrile is sourced from PubChem (CID 134378320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).