2-fluoro-4-[5-[(2S,3R,4S,5S)-3,4,5-trihydroxythian-2-yl]oxy-3-pyridinyl]benzonitrile

C17H15FN2O4S — CID 67291325

IUPAC2-fluoro-4-[5-[(2S,3R,4S,5S)-3,4,5-trihydroxythian-2-yl]oxy-3-pyridinyl]benzonitrile
SMILESN#Cc1ccc(-c2cncc(O[C@H]3SC[C@@H](O)[C@H](O)[C@H]3O)c2)cc1F
InChIInChI=1S/C17H15FN2O4S/c18-13-4-9(1-2-10(13)5-19)11-3-12(7-20-6-11)24-17-16(23)15(22)14(21)8-25-17/h1-4,6-7,14-17,21-23H,8H2/t14-,15+,16-,17+/m1/s1
InChIKeyCIHLQIYDPQJEQA-TWMKSMIVSA-N
MW362.38 g/mol
LogP1.29
Rot. Bonds3

About 2-fluoro-4-[5-[(2S,3R,4S,5S)-3,4,5-trihydroxythian-2-yl]oxy-3-pyridinyl]benzonitrile

2-fluoro-4-[5-[(2S,3R,4S,5S)-3,4,5-trihydroxythian-2-yl]oxy-3-pyridinyl]benzonitrile (PubChem CID 67291325) has the molecular formula C17H15FN2O4S and a molecular weight of 362.38 g/mol. Its IUPAC name is 2-fluoro-4-[5-[(2S,3R,4S,5S)-3,4,5-trihydroxythian-2-yl]oxy-3-pyridinyl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-4-[5-[(2S,3R,4S,5S)-3,4,5-trihydroxythian-2-yl]oxy-3-pyridinyl]benzonitrile
PubChem CID67291325
Molecular FormulaC17H15FN2O4S
Molecular Weight362.38 g/mol
Exact Mass362.07
IUPAC Name2-fluoro-4-[5-[(2S,3R,4S,5S)-3,4,5-trihydroxythian-2-yl]oxy-3-pyridinyl]benzonitrile
SMILESN#Cc1ccc(-c2cncc(O[C@H]3SC[C@@H](O)[C@H](O)[C@H]3O)c2)cc1F
InChIInChI=1S/C17H15FN2O4S/c18-13-4-9(1-2-10(13)5-19)11-3-12(7-20-6-11)24-17-16(23)15(22)14(21)8-25-17/h1-4,6-7,14-17,21-23H,8H2/t14-,15+,16-,17+/m1/s1
InChIKeyCIHLQIYDPQJEQA-TWMKSMIVSA-N
XLogP1.29
TPSA106.60 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.38
LogP ≤ 51.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-fluoro-4-[5-[(2S,3R,4S,5S)-3,4,5-trihydroxythian-2-yl]oxy-3-pyridinyl]benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[5-[(2S,3R,4S,5S)-3,4,5-trihydroxythian-2-yl]oxy-3-pyridinyl]benzonitrile?
The IUPAC name of 2-fluoro-4-[5-[(2S,3R,4S,5S)-3,4,5-trihydroxythian-2-yl]oxy-3-pyridinyl]benzonitrile (CID 67291325) is 2-fluoro-4-[5-[(2S,3R,4S,5S)-3,4,5-trihydroxythian-2-yl]oxy-3-pyridinyl]benzonitrile.
What is the SMILES notation for 2-fluoro-4-[5-[(2S,3R,4S,5S)-3,4,5-trihydroxythian-2-yl]oxy-3-pyridinyl]benzonitrile?
The canonical SMILES for 2-fluoro-4-[5-[(2S,3R,4S,5S)-3,4,5-trihydroxythian-2-yl]oxy-3-pyridinyl]benzonitrile is N#Cc1ccc(-c2cncc(O[C@H]3SC[C@@H](O)[C@H](O)[C@H]3O)c2)cc1F.
What is the InChIKey of 2-fluoro-4-[5-[(2S,3R,4S,5S)-3,4,5-trihydroxythian-2-yl]oxy-3-pyridinyl]benzonitrile?
The InChIKey is CIHLQIYDPQJEQA-TWMKSMIVSA-N. The full InChI is InChI=1S/C17H15FN2O4S/c18-13-4-9(1-2-10(13)5-19)11-3-12(7-20-6-11)24-17-16(23)15(22)14(21)8-25-17/h1-4,6-7,14-17,21-23H,8H2/t14-,15+,16-,17+/m1/s1.
What are the key properties of 2-fluoro-4-[5-[(2S,3R,4S,5S)-3,4,5-trihydroxythian-2-yl]oxy-3-pyridinyl]benzonitrile?
2-fluoro-4-[5-[(2S,3R,4S,5S)-3,4,5-trihydroxythian-2-yl]oxy-3-pyridinyl]benzonitrile has a molecular weight of 362.38 g/mol, XLogP of 1.29, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[5-[(2S,3R,4S,5S)-3,4,5-trihydroxythian-2-yl]oxy-3-pyridinyl]benzonitrile is sourced from PubChem (CID 67291325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).