6-[(4S)-4-(4-cyano-3-fluorophenoxy)-3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfinylpyridine-3-carbonitrile

C18H15FN4O4S — CID 156567178

IUPAC6-[(4S)-4-(4-cyano-3-fluorophenoxy)-3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfinylpyridine-3-carbonitrile
SMILESN#Cc1ccc(S(=O)N2C[C@H](Oc3ccc(C#N)c(F)c3)C(O)(CO)C2)nc1
InChIInChI=1S/C18H15FN4O4S/c19-15-5-14(3-2-13(15)7-21)27-16-9-23(10-18(16,25)11-24)28(26)17-4-1-12(6-20)8-22-17/h1-5,8,16,24-25H,9-11H2/t16-,18?,28?/m0/s1
InChIKeyFGIJUXHGZPAIKG-UGFPEVNZSA-N
MW402.41 g/mol
LogP0.47
Rot. Bonds5

About 6-[(4S)-4-(4-cyano-3-fluorophenoxy)-3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfinylpyridine-3-carbonitrile

6-[(4S)-4-(4-cyano-3-fluorophenoxy)-3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfinylpyridine-3-carbonitrile (PubChem CID 156567178) has the molecular formula C18H15FN4O4S and a molecular weight of 402.41 g/mol. Its IUPAC name is 6-[(4S)-4-(4-cyano-3-fluorophenoxy)-3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfinylpyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[(4S)-4-(4-cyano-3-fluorophenoxy)-3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfinylpyridine-3-carbonitrile
PubChem CID156567178
Molecular FormulaC18H15FN4O4S
Molecular Weight402.41 g/mol
Exact Mass402.08
IUPAC Name6-[(4S)-4-(4-cyano-3-fluorophenoxy)-3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfinylpyridine-3-carbonitrile
SMILESN#Cc1ccc(S(=O)N2C[C@H](Oc3ccc(C#N)c(F)c3)C(O)(CO)C2)nc1
InChIInChI=1S/C18H15FN4O4S/c19-15-5-14(3-2-13(15)7-21)27-16-9-23(10-18(16,25)11-24)28(26)17-4-1-12(6-20)8-22-17/h1-5,8,16,24-25H,9-11H2/t16-,18?,28?/m0/s1
InChIKeyFGIJUXHGZPAIKG-UGFPEVNZSA-N
XLogP0.47
TPSA130.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.41
LogP ≤ 50.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[(4S)-4-(4-cyano-3-fluorophenoxy)-3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfinylpyridine-3-carbonitrile?
The IUPAC name of 6-[(4S)-4-(4-cyano-3-fluorophenoxy)-3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfinylpyridine-3-carbonitrile (CID 156567178) is 6-[(4S)-4-(4-cyano-3-fluorophenoxy)-3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfinylpyridine-3-carbonitrile.
What is the SMILES notation for 6-[(4S)-4-(4-cyano-3-fluorophenoxy)-3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfinylpyridine-3-carbonitrile?
The canonical SMILES for 6-[(4S)-4-(4-cyano-3-fluorophenoxy)-3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfinylpyridine-3-carbonitrile is N#Cc1ccc(S(=O)N2C[C@H](Oc3ccc(C#N)c(F)c3)C(O)(CO)C2)nc1.
What is the InChIKey of 6-[(4S)-4-(4-cyano-3-fluorophenoxy)-3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfinylpyridine-3-carbonitrile?
The InChIKey is FGIJUXHGZPAIKG-UGFPEVNZSA-N. The full InChI is InChI=1S/C18H15FN4O4S/c19-15-5-14(3-2-13(15)7-21)27-16-9-23(10-18(16,25)11-24)28(26)17-4-1-12(6-20)8-22-17/h1-5,8,16,24-25H,9-11H2/t16-,18?,28?/m0/s1.
What are the key properties of 6-[(4S)-4-(4-cyano-3-fluorophenoxy)-3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfinylpyridine-3-carbonitrile?
6-[(4S)-4-(4-cyano-3-fluorophenoxy)-3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfinylpyridine-3-carbonitrile has a molecular weight of 402.41 g/mol, XLogP of 0.47, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4S)-4-(4-cyano-3-fluorophenoxy)-3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfinylpyridine-3-carbonitrile is sourced from PubChem (CID 156567178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).