5-[[(1S)-2,2-difluoro-1-hydroxy-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-4-yl]oxy]-1-oxidopyridin-1-ium-3-carbonitrile

C16H9F5N2O5S — CID 122506271

IUPAC5-[[(1S)-2,2-difluoro-1-hydroxy-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-4-yl]oxy]-1-oxidopyridin-1-ium-3-carbonitrile
SMILESN#Cc1cc(Oc2ccc(S(=O)(=O)C(F)(F)F)c3c2CC(F)(F)[C@H]3O)c[n+]([O-])c1
InChIInChI=1S/C16H9F5N2O5S/c17-15(18)4-10-11(28-9-3-8(5-22)6-23(25)7-9)1-2-12(13(10)14(15)24)29(26,27)16(19,20)21/h1-3,6-7,14,24H,4H2/t14-/m0/s1
InChIKeyIUZOLWLYGCYSJA-AWEZNQCLSA-N
MW436.31 g/mol
LogP2.50
Rot. Bonds3

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

5-[[(1S)-2,2-difluoro-1-hydroxy-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-4-yl]oxy]-1-oxidopyridin-1-ium-3-carbonitrile (PubChem CID 122506271) has the molecular formula C16H9F5N2O5S and a molecular weight of 436.31 g/mol. Its IUPAC name is 5-[[(1S)-2,2-difluoro-1-hydroxy-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-4-yl]oxy]-1-oxidopyridin-1-ium-3-carbonitrile.

Molecular Properties

Compound Name5-[[(1S)-2,2-difluoro-1-hydroxy-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-4-yl]oxy]-1-oxidopyridin-1-ium-3-carbonitrile
PubChem CID122506271
Molecular FormulaC16H9F5N2O5S
Molecular Weight436.31 g/mol
Exact Mass436.02
IUPAC Name5-[[(1S)-2,2-difluoro-1-hydroxy-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-4-yl]oxy]-1-oxidopyridin-1-ium-3-carbonitrile
SMILESN#Cc1cc(Oc2ccc(S(=O)(=O)C(F)(F)F)c3c2CC(F)(F)[C@H]3O)c[n+]([O-])c1
InChIInChI=1S/C16H9F5N2O5S/c17-15(18)4-10-11(28-9-3-8(5-22)6-23(25)7-9)1-2-12(13(10)14(15)24)29(26,27)16(19,20)21/h1-3,6-7,14,24H,4H2/t14-/m0/s1
InChIKeyIUZOLWLYGCYSJA-AWEZNQCLSA-N
XLogP2.50
TPSA114.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.31
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[(1S)-2,2-difluoro-1-hydroxy-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-4-yl]oxy]-1-oxidopyridin-1-ium-3-carbonitrile?
The IUPAC name of 5-[[(1S)-2,2-difluoro-1-hydroxy-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-4-yl]oxy]-1-oxidopyridin-1-ium-3-carbonitrile (CID 122506271) is 5-[[(1S)-2,2-difluoro-1-hydroxy-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-4-yl]oxy]-1-oxidopyridin-1-ium-3-carbonitrile.
What is the SMILES notation for 5-[[(1S)-2,2-difluoro-1-hydroxy-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-4-yl]oxy]-1-oxidopyridin-1-ium-3-carbonitrile?
The canonical SMILES for 5-[[(1S)-2,2-difluoro-1-hydroxy-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-4-yl]oxy]-1-oxidopyridin-1-ium-3-carbonitrile is N#Cc1cc(Oc2ccc(S(=O)(=O)C(F)(F)F)c3c2CC(F)(F)[C@H]3O)c[n+]([O-])c1.
What is the InChIKey of 5-[[(1S)-2,2-difluoro-1-hydroxy-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-4-yl]oxy]-1-oxidopyridin-1-ium-3-carbonitrile?
The InChIKey is IUZOLWLYGCYSJA-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H9F5N2O5S/c17-15(18)4-10-11(28-9-3-8(5-22)6-23(25)7-9)1-2-12(13(10)14(15)24)29(26,27)16(19,20)21/h1-3,6-7,14,24H,4H2/t14-/m0/s1.
What are the key properties of 5-[[(1S)-2,2-difluoro-1-hydroxy-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-4-yl]oxy]-1-oxidopyridin-1-ium-3-carbonitrile?
5-[[(1S)-2,2-difluoro-1-hydroxy-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-4-yl]oxy]-1-oxidopyridin-1-ium-3-carbonitrile has a molecular weight of 436.31 g/mol, XLogP of 2.50, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(1S)-2,2-difluoro-1-hydroxy-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-4-yl]oxy]-1-oxidopyridin-1-ium-3-carbonitrile is sourced from PubChem (CID 122506271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).