5-[[(1S,2R)-2-fluoro-1-hydroxy-7-(trifluoromethylsulfonyl)-2,3-dihydro-1H-inden-4-yl]oxy]pyridine-3-carbonitrile

C16H10F4N2O4S — CID 121280568

IUPAC5-[[(1S,2R)-2-fluoro-1-hydroxy-7-(trifluoromethylsulfonyl)-2,3-dihydro-1H-inden-4-yl]oxy]pyridine-3-carbonitrile
SMILESN#Cc1cncc(Oc2ccc(S(=O)(=O)C(F)(F)F)c3c2C[C@@H](F)[C@H]3O)c1
InChIInChI=1S/C16H10F4N2O4S/c17-11-4-10-12(26-9-3-8(5-21)6-22-7-9)1-2-13(14(10)15(11)23)27(24,25)16(18,19)20/h1-3,6-7,11,15,23H,4H2/t11-,15-/m1/s1
InChIKeyUNZPZWJTXKKTEH-IAQYHMDHSA-N
MW402.33 g/mol
LogP2.97
Rot. Bonds3

About 5-[[(1S,2R)-2-fluoro-1-hydroxy-7-(trifluoromethylsulfonyl)-2,3-dihydro-1H-inden-4-yl]oxy]pyridine-3-carbonitrile

5-[[(1S,2R)-2-fluoro-1-hydroxy-7-(trifluoromethylsulfonyl)-2,3-dihydro-1H-inden-4-yl]oxy]pyridine-3-carbonitrile (PubChem CID 121280568) has the molecular formula C16H10F4N2O4S and a molecular weight of 402.33 g/mol. Its IUPAC name is 5-[[(1S,2R)-2-fluoro-1-hydroxy-7-(trifluoromethylsulfonyl)-2,3-dihydro-1H-inden-4-yl]oxy]pyridine-3-carbonitrile.

Molecular Properties

Compound Name5-[[(1S,2R)-2-fluoro-1-hydroxy-7-(trifluoromethylsulfonyl)-2,3-dihydro-1H-inden-4-yl]oxy]pyridine-3-carbonitrile
PubChem CID121280568
Molecular FormulaC16H10F4N2O4S
Molecular Weight402.33 g/mol
Exact Mass402.03
IUPAC Name5-[[(1S,2R)-2-fluoro-1-hydroxy-7-(trifluoromethylsulfonyl)-2,3-dihydro-1H-inden-4-yl]oxy]pyridine-3-carbonitrile
SMILESN#Cc1cncc(Oc2ccc(S(=O)(=O)C(F)(F)F)c3c2C[C@@H](F)[C@H]3O)c1
InChIInChI=1S/C16H10F4N2O4S/c17-11-4-10-12(26-9-3-8(5-21)6-22-7-9)1-2-13(14(10)15(11)23)27(24,25)16(18,19)20/h1-3,6-7,11,15,23H,4H2/t11-,15-/m1/s1
InChIKeyUNZPZWJTXKKTEH-IAQYHMDHSA-N
XLogP2.97
TPSA100.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.33
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[[(1S,2R)-2-fluoro-1-hydroxy-7-(trifluoromethylsulfonyl)-2,3-dihydro-1H-inden-4-yl]oxy]pyridine-3-carbonitrile?
The IUPAC name of 5-[[(1S,2R)-2-fluoro-1-hydroxy-7-(trifluoromethylsulfonyl)-2,3-dihydro-1H-inden-4-yl]oxy]pyridine-3-carbonitrile (CID 121280568) is 5-[[(1S,2R)-2-fluoro-1-hydroxy-7-(trifluoromethylsulfonyl)-2,3-dihydro-1H-inden-4-yl]oxy]pyridine-3-carbonitrile.
What is the SMILES notation for 5-[[(1S,2R)-2-fluoro-1-hydroxy-7-(trifluoromethylsulfonyl)-2,3-dihydro-1H-inden-4-yl]oxy]pyridine-3-carbonitrile?
The canonical SMILES for 5-[[(1S,2R)-2-fluoro-1-hydroxy-7-(trifluoromethylsulfonyl)-2,3-dihydro-1H-inden-4-yl]oxy]pyridine-3-carbonitrile is N#Cc1cncc(Oc2ccc(S(=O)(=O)C(F)(F)F)c3c2C[C@@H](F)[C@H]3O)c1.
What is the InChIKey of 5-[[(1S,2R)-2-fluoro-1-hydroxy-7-(trifluoromethylsulfonyl)-2,3-dihydro-1H-inden-4-yl]oxy]pyridine-3-carbonitrile?
The InChIKey is UNZPZWJTXKKTEH-IAQYHMDHSA-N. The full InChI is InChI=1S/C16H10F4N2O4S/c17-11-4-10-12(26-9-3-8(5-21)6-22-7-9)1-2-13(14(10)15(11)23)27(24,25)16(18,19)20/h1-3,6-7,11,15,23H,4H2/t11-,15-/m1/s1.
What are the key properties of 5-[[(1S,2R)-2-fluoro-1-hydroxy-7-(trifluoromethylsulfonyl)-2,3-dihydro-1H-inden-4-yl]oxy]pyridine-3-carbonitrile?
5-[[(1S,2R)-2-fluoro-1-hydroxy-7-(trifluoromethylsulfonyl)-2,3-dihydro-1H-inden-4-yl]oxy]pyridine-3-carbonitrile has a molecular weight of 402.33 g/mol, XLogP of 2.97, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(1S,2R)-2-fluoro-1-hydroxy-7-(trifluoromethylsulfonyl)-2,3-dihydro-1H-inden-4-yl]oxy]pyridine-3-carbonitrile is sourced from PubChem (CID 121280568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).