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

C16H9F5N2O3S — CID 155214927

IUPAC5-[2,2-difluoro-1-hydroxy-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-4-yl]pyridine-3-carbonitrile
SMILESN#Cc1cncc(-c2ccc(S(=O)(=O)C(F)(F)F)c3c2CC(F)(F)C3O)c1
InChIInChI=1S/C16H9F5N2O3S/c17-15(18)4-11-10(9-3-8(5-22)6-23-7-9)1-2-12(13(11)14(15)24)27(25,26)16(19,20)21/h1-3,6-7,14,24H,4H2
InChIKeyCDNWROLKTXYORP-UHFFFAOYSA-N
MW404.32 g/mol
LogP3.14
Rot. Bonds2

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

5-[2,2-difluoro-1-hydroxy-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-4-yl]pyridine-3-carbonitrile (PubChem CID 155214927) has the molecular formula C16H9F5N2O3S and a molecular weight of 404.32 g/mol. Its IUPAC name is 5-[2,2-difluoro-1-hydroxy-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-4-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name5-[2,2-difluoro-1-hydroxy-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-4-yl]pyridine-3-carbonitrile
PubChem CID155214927
Molecular FormulaC16H9F5N2O3S
Molecular Weight404.32 g/mol
Exact Mass404.03
IUPAC Name5-[2,2-difluoro-1-hydroxy-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-4-yl]pyridine-3-carbonitrile
SMILESN#Cc1cncc(-c2ccc(S(=O)(=O)C(F)(F)F)c3c2CC(F)(F)C3O)c1
InChIInChI=1S/C16H9F5N2O3S/c17-15(18)4-11-10(9-3-8(5-22)6-23-7-9)1-2-12(13(11)14(15)24)27(25,26)16(19,20)21/h1-3,6-7,14,24H,4H2
InChIKeyCDNWROLKTXYORP-UHFFFAOYSA-N
XLogP3.14
TPSA91.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.32
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[2,2-difluoro-1-hydroxy-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-4-yl]pyridine-3-carbonitrile?
The IUPAC name of 5-[2,2-difluoro-1-hydroxy-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-4-yl]pyridine-3-carbonitrile (CID 155214927) is 5-[2,2-difluoro-1-hydroxy-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-4-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 5-[2,2-difluoro-1-hydroxy-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-4-yl]pyridine-3-carbonitrile?
The canonical SMILES for 5-[2,2-difluoro-1-hydroxy-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-4-yl]pyridine-3-carbonitrile is N#Cc1cncc(-c2ccc(S(=O)(=O)C(F)(F)F)c3c2CC(F)(F)C3O)c1.
What is the InChIKey of 5-[2,2-difluoro-1-hydroxy-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-4-yl]pyridine-3-carbonitrile?
The InChIKey is CDNWROLKTXYORP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9F5N2O3S/c17-15(18)4-11-10(9-3-8(5-22)6-23-7-9)1-2-12(13(11)14(15)24)27(25,26)16(19,20)21/h1-3,6-7,14,24H,4H2.
What are the key properties of 5-[2,2-difluoro-1-hydroxy-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-4-yl]pyridine-3-carbonitrile?
5-[2,2-difluoro-1-hydroxy-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-4-yl]pyridine-3-carbonitrile has a molecular weight of 404.32 g/mol, XLogP of 3.14, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2,2-difluoro-1-hydroxy-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-4-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 155214927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).