5-[[(1S,3R)-2,2,3-trifluoro-1-hydroxy-1,3-dihydroinden-4-yl]oxy]pyridine-3-carbonitrile

C15H9F3N2O2 — CID 141436624

IUPAC5-[[(1S,3R)-2,2,3-trifluoro-1-hydroxy-1,3-dihydroinden-4-yl]oxy]pyridine-3-carbonitrile
SMILESN#Cc1cncc(Oc2cccc3c2[C@@H](F)C(F)(F)[C@H]3O)c1
InChIInChI=1S/C15H9F3N2O2/c16-13-12-10(14(21)15(13,17)18)2-1-3-11(12)22-9-4-8(5-19)6-20-7-9/h1-4,6-7,13-14,21H/t13-,14+/m1/s1
InChIKeyFBWISLXKTTVZII-KGLIPLIRSA-N
MW306.24 g/mol
LogP3.44
Rot. Bonds2

About 5-[[(1S,3R)-2,2,3-trifluoro-1-hydroxy-1,3-dihydroinden-4-yl]oxy]pyridine-3-carbonitrile

5-[[(1S,3R)-2,2,3-trifluoro-1-hydroxy-1,3-dihydroinden-4-yl]oxy]pyridine-3-carbonitrile (PubChem CID 141436624) has the molecular formula C15H9F3N2O2 and a molecular weight of 306.24 g/mol. Its IUPAC name is 5-[[(1S,3R)-2,2,3-trifluoro-1-hydroxy-1,3-dihydroinden-4-yl]oxy]pyridine-3-carbonitrile.

Molecular Properties

Compound Name5-[[(1S,3R)-2,2,3-trifluoro-1-hydroxy-1,3-dihydroinden-4-yl]oxy]pyridine-3-carbonitrile
PubChem CID141436624
Molecular FormulaC15H9F3N2O2
Molecular Weight306.24 g/mol
Exact Mass306.06
IUPAC Name5-[[(1S,3R)-2,2,3-trifluoro-1-hydroxy-1,3-dihydroinden-4-yl]oxy]pyridine-3-carbonitrile
SMILESN#Cc1cncc(Oc2cccc3c2[C@@H](F)C(F)(F)[C@H]3O)c1
InChIInChI=1S/C15H9F3N2O2/c16-13-12-10(14(21)15(13,17)18)2-1-3-11(12)22-9-4-8(5-19)6-20-7-9/h1-4,6-7,13-14,21H/t13-,14+/m1/s1
InChIKeyFBWISLXKTTVZII-KGLIPLIRSA-N
XLogP3.44
TPSA66.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.24
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[[(1S,3R)-2,2,3-trifluoro-1-hydroxy-1,3-dihydroinden-4-yl]oxy]pyridine-3-carbonitrile?
The IUPAC name of 5-[[(1S,3R)-2,2,3-trifluoro-1-hydroxy-1,3-dihydroinden-4-yl]oxy]pyridine-3-carbonitrile (CID 141436624) is 5-[[(1S,3R)-2,2,3-trifluoro-1-hydroxy-1,3-dihydroinden-4-yl]oxy]pyridine-3-carbonitrile.
What is the SMILES notation for 5-[[(1S,3R)-2,2,3-trifluoro-1-hydroxy-1,3-dihydroinden-4-yl]oxy]pyridine-3-carbonitrile?
The canonical SMILES for 5-[[(1S,3R)-2,2,3-trifluoro-1-hydroxy-1,3-dihydroinden-4-yl]oxy]pyridine-3-carbonitrile is N#Cc1cncc(Oc2cccc3c2[C@@H](F)C(F)(F)[C@H]3O)c1.
What is the InChIKey of 5-[[(1S,3R)-2,2,3-trifluoro-1-hydroxy-1,3-dihydroinden-4-yl]oxy]pyridine-3-carbonitrile?
The InChIKey is FBWISLXKTTVZII-KGLIPLIRSA-N. The full InChI is InChI=1S/C15H9F3N2O2/c16-13-12-10(14(21)15(13,17)18)2-1-3-11(12)22-9-4-8(5-19)6-20-7-9/h1-4,6-7,13-14,21H/t13-,14+/m1/s1.
What are the key properties of 5-[[(1S,3R)-2,2,3-trifluoro-1-hydroxy-1,3-dihydroinden-4-yl]oxy]pyridine-3-carbonitrile?
5-[[(1S,3R)-2,2,3-trifluoro-1-hydroxy-1,3-dihydroinden-4-yl]oxy]pyridine-3-carbonitrile has a molecular weight of 306.24 g/mol, XLogP of 3.44, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(1S,3R)-2,2,3-trifluoro-1-hydroxy-1,3-dihydroinden-4-yl]oxy]pyridine-3-carbonitrile is sourced from PubChem (CID 141436624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).