5-[[(1S)-2,2-difluoro-7-(fluoromethyl)-1-hydroxy-1,3-dihydroinden-4-yl]oxy]pyridine-3-carbonitrile

C16H11F3N2O2 — CID 122521346

IUPAC5-[[(1S)-2,2-difluoro-7-(fluoromethyl)-1-hydroxy-1,3-dihydroinden-4-yl]oxy]pyridine-3-carbonitrile
SMILESN#Cc1cncc(Oc2ccc(CF)c3c2CC(F)(F)[C@H]3O)c1
InChIInChI=1S/C16H11F3N2O2/c17-5-10-1-2-13(12-4-16(18,19)15(22)14(10)12)23-11-3-9(6-20)7-21-8-11/h1-3,7-8,15,22H,4-5H2/t15-/m0/s1
InChIKeyBEZRAMFVLRVHKW-HNNXBMFYSA-N
MW320.27 g/mol
LogP3.44
Rot. Bonds3

About 5-[[(1S)-2,2-difluoro-7-(fluoromethyl)-1-hydroxy-1,3-dihydroinden-4-yl]oxy]pyridine-3-carbonitrile

5-[[(1S)-2,2-difluoro-7-(fluoromethyl)-1-hydroxy-1,3-dihydroinden-4-yl]oxy]pyridine-3-carbonitrile (PubChem CID 122521346) has the molecular formula C16H11F3N2O2 and a molecular weight of 320.27 g/mol. Its IUPAC name is 5-[[(1S)-2,2-difluoro-7-(fluoromethyl)-1-hydroxy-1,3-dihydroinden-4-yl]oxy]pyridine-3-carbonitrile.

Molecular Properties

Compound Name5-[[(1S)-2,2-difluoro-7-(fluoromethyl)-1-hydroxy-1,3-dihydroinden-4-yl]oxy]pyridine-3-carbonitrile
PubChem CID122521346
Molecular FormulaC16H11F3N2O2
Molecular Weight320.27 g/mol
Exact Mass320.08
IUPAC Name5-[[(1S)-2,2-difluoro-7-(fluoromethyl)-1-hydroxy-1,3-dihydroinden-4-yl]oxy]pyridine-3-carbonitrile
SMILESN#Cc1cncc(Oc2ccc(CF)c3c2CC(F)(F)[C@H]3O)c1
InChIInChI=1S/C16H11F3N2O2/c17-5-10-1-2-13(12-4-16(18,19)15(22)14(10)12)23-11-3-9(6-20)7-21-8-11/h1-3,7-8,15,22H,4-5H2/t15-/m0/s1
InChIKeyBEZRAMFVLRVHKW-HNNXBMFYSA-N
XLogP3.44
TPSA66.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.27
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)-2,2-difluoro-7-(fluoromethyl)-1-hydroxy-1,3-dihydroinden-4-yl]oxy]pyridine-3-carbonitrile?
The IUPAC name of 5-[[(1S)-2,2-difluoro-7-(fluoromethyl)-1-hydroxy-1,3-dihydroinden-4-yl]oxy]pyridine-3-carbonitrile (CID 122521346) is 5-[[(1S)-2,2-difluoro-7-(fluoromethyl)-1-hydroxy-1,3-dihydroinden-4-yl]oxy]pyridine-3-carbonitrile.
What is the SMILES notation for 5-[[(1S)-2,2-difluoro-7-(fluoromethyl)-1-hydroxy-1,3-dihydroinden-4-yl]oxy]pyridine-3-carbonitrile?
The canonical SMILES for 5-[[(1S)-2,2-difluoro-7-(fluoromethyl)-1-hydroxy-1,3-dihydroinden-4-yl]oxy]pyridine-3-carbonitrile is N#Cc1cncc(Oc2ccc(CF)c3c2CC(F)(F)[C@H]3O)c1.
What is the InChIKey of 5-[[(1S)-2,2-difluoro-7-(fluoromethyl)-1-hydroxy-1,3-dihydroinden-4-yl]oxy]pyridine-3-carbonitrile?
The InChIKey is BEZRAMFVLRVHKW-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H11F3N2O2/c17-5-10-1-2-13(12-4-16(18,19)15(22)14(10)12)23-11-3-9(6-20)7-21-8-11/h1-3,7-8,15,22H,4-5H2/t15-/m0/s1.
What are the key properties of 5-[[(1S)-2,2-difluoro-7-(fluoromethyl)-1-hydroxy-1,3-dihydroinden-4-yl]oxy]pyridine-3-carbonitrile?
5-[[(1S)-2,2-difluoro-7-(fluoromethyl)-1-hydroxy-1,3-dihydroinden-4-yl]oxy]pyridine-3-carbonitrile has a molecular weight of 320.27 g/mol, XLogP of 3.44, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(1S)-2,2-difluoro-7-(fluoromethyl)-1-hydroxy-1,3-dihydroinden-4-yl]oxy]pyridine-3-carbonitrile is sourced from PubChem (CID 122521346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).