5-[[(4R,5R,6S)-3,3,5,6-tetrafluoro-4-hydroxy-2,2-dioxo-2λ6-thiatricyclo[5.3.1.04,11]undeca-1(11),7,9-trien-8-yl]oxy]pyridine-3-carbonitrile

C16H8F4N2O4S — CID 171575775

IUPAC5-[[(4R,5R,6S)-3,3,5,6-tetrafluoro-4-hydroxy-2,2-dioxo-2λ6-thiatricyclo[5.3.1.04,11]undeca-1(11),7,9-trien-8-yl]oxy]pyridine-3-carbonitrile
SMILESN#Cc1cncc(Oc2ccc3c4c2[C@H](F)[C@H](F)[C@@]4(O)C(F)(F)S3(=O)=O)c1
InChIInChI=1S/C16H8F4N2O4S/c17-13-11-9(26-8-3-7(4-21)5-22-6-8)1-2-10-12(11)15(23,14(13)18)16(19,20)27(10,24)25/h1-3,5-6,13-14,23H/t13-,14-,15+/m0/s1
InChIKeyNKAACNKIKYHOHW-SOUVJXGZSA-N
MW400.31 g/mol
LogP2.68
Rot. Bonds2

About 5-[[(4R,5R,6S)-3,3,5,6-tetrafluoro-4-hydroxy-2,2-dioxo-2λ6-thiatricyclo[5.3.1.04,11]undeca-1(11),7,9-trien-8-yl]oxy]pyridine-3-carbonitrile

5-[[(4R,5R,6S)-3,3,5,6-tetrafluoro-4-hydroxy-2,2-dioxo-2λ6-thiatricyclo[5.3.1.04,11]undeca-1(11),7,9-trien-8-yl]oxy]pyridine-3-carbonitrile (PubChem CID 171575775) has the molecular formula C16H8F4N2O4S and a molecular weight of 400.31 g/mol. Its IUPAC name is 5-[[(4R,5R,6S)-3,3,5,6-tetrafluoro-4-hydroxy-2,2-dioxo-2λ6-thiatricyclo[5.3.1.04,11]undeca-1(11),7,9-trien-8-yl]oxy]pyridine-3-carbonitrile.

Molecular Properties

Compound Name5-[[(4R,5R,6S)-3,3,5,6-tetrafluoro-4-hydroxy-2,2-dioxo-2λ6-thiatricyclo[5.3.1.04,11]undeca-1(11),7,9-trien-8-yl]oxy]pyridine-3-carbonitrile
PubChem CID171575775
Molecular FormulaC16H8F4N2O4S
Molecular Weight400.31 g/mol
Exact Mass400.01
IUPAC Name5-[[(4R,5R,6S)-3,3,5,6-tetrafluoro-4-hydroxy-2,2-dioxo-2λ6-thiatricyclo[5.3.1.04,11]undeca-1(11),7,9-trien-8-yl]oxy]pyridine-3-carbonitrile
SMILESN#Cc1cncc(Oc2ccc3c4c2[C@H](F)[C@H](F)[C@@]4(O)C(F)(F)S3(=O)=O)c1
InChIInChI=1S/C16H8F4N2O4S/c17-13-11-9(26-8-3-7(4-21)5-22-6-8)1-2-10-12(11)15(23,14(13)18)16(19,20)27(10,24)25/h1-3,5-6,13-14,23H/t13-,14-,15+/m0/s1
InChIKeyNKAACNKIKYHOHW-SOUVJXGZSA-N
XLogP2.68
TPSA100.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.31
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-[[(4R,5R,6S)-3,3,5,6-tetrafluoro-4-hydroxy-2,2-dioxo-2λ6-thiatricyclo[5.3.1.04,11]undeca-1(11),7,9-trien-8-yl]oxy]pyridine-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[[(4R,5R,6S)-3,3,5,6-tetrafluoro-4-hydroxy-2,2-dioxo-2λ6-thiatricyclo[5.3.1.04,11]undeca-1(11),7,9-trien-8-yl]oxy]pyridine-3-carbonitrile?
The IUPAC name of 5-[[(4R,5R,6S)-3,3,5,6-tetrafluoro-4-hydroxy-2,2-dioxo-2λ6-thiatricyclo[5.3.1.04,11]undeca-1(11),7,9-trien-8-yl]oxy]pyridine-3-carbonitrile (CID 171575775) is 5-[[(4R,5R,6S)-3,3,5,6-tetrafluoro-4-hydroxy-2,2-dioxo-2λ6-thiatricyclo[5.3.1.04,11]undeca-1(11),7,9-trien-8-yl]oxy]pyridine-3-carbonitrile.
What is the SMILES notation for 5-[[(4R,5R,6S)-3,3,5,6-tetrafluoro-4-hydroxy-2,2-dioxo-2λ6-thiatricyclo[5.3.1.04,11]undeca-1(11),7,9-trien-8-yl]oxy]pyridine-3-carbonitrile?
The canonical SMILES for 5-[[(4R,5R,6S)-3,3,5,6-tetrafluoro-4-hydroxy-2,2-dioxo-2λ6-thiatricyclo[5.3.1.04,11]undeca-1(11),7,9-trien-8-yl]oxy]pyridine-3-carbonitrile is N#Cc1cncc(Oc2ccc3c4c2[C@H](F)[C@H](F)[C@@]4(O)C(F)(F)S3(=O)=O)c1.
What is the InChIKey of 5-[[(4R,5R,6S)-3,3,5,6-tetrafluoro-4-hydroxy-2,2-dioxo-2λ6-thiatricyclo[5.3.1.04,11]undeca-1(11),7,9-trien-8-yl]oxy]pyridine-3-carbonitrile?
The InChIKey is NKAACNKIKYHOHW-SOUVJXGZSA-N. The full InChI is InChI=1S/C16H8F4N2O4S/c17-13-11-9(26-8-3-7(4-21)5-22-6-8)1-2-10-12(11)15(23,14(13)18)16(19,20)27(10,24)25/h1-3,5-6,13-14,23H/t13-,14-,15+/m0/s1.
What are the key properties of 5-[[(4R,5R,6S)-3,3,5,6-tetrafluoro-4-hydroxy-2,2-dioxo-2λ6-thiatricyclo[5.3.1.04,11]undeca-1(11),7,9-trien-8-yl]oxy]pyridine-3-carbonitrile?
5-[[(4R,5R,6S)-3,3,5,6-tetrafluoro-4-hydroxy-2,2-dioxo-2λ6-thiatricyclo[5.3.1.04,11]undeca-1(11),7,9-trien-8-yl]oxy]pyridine-3-carbonitrile has a molecular weight of 400.31 g/mol, XLogP of 2.68, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(4R,5R,6S)-3,3,5,6-tetrafluoro-4-hydroxy-2,2-dioxo-2λ6-thiatricyclo[5.3.1.04,11]undeca-1(11),7,9-trien-8-yl]oxy]pyridine-3-carbonitrile is sourced from PubChem (CID 171575775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).