5-[[(3R)-2,3-difluoro-1-hydroxy-2-methyl-7-methylsulfonyl-1,3-dihydroinden-4-yl]oxy]pyridine-3-carbonitrile

C17H14F2N2O4S — CID 163499021

IUPAC5-[[(3R)-2,3-difluoro-1-hydroxy-2-methyl-7-methylsulfonyl-1,3-dihydroinden-4-yl]oxy]pyridine-3-carbonitrile
SMILESCC1(F)C(O)c2c(S(C)(=O)=O)ccc(Oc3cncc(C#N)c3)c2[C@H]1F
InChIInChI=1S/C17H14F2N2O4S/c1-17(19)15(18)13-11(25-10-5-9(6-20)7-21-8-10)3-4-12(26(2,23)24)14(13)16(17)22/h3-5,7-8,15-16,22H,1-2H3/t15-,16?,17?/m1/s1
InChIKeyCTCWEVSLEMETBN-KLAILNCOSA-N
MW380.37 g/mol
LogP2.93
Rot. Bonds3

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

5-[[(3R)-2,3-difluoro-1-hydroxy-2-methyl-7-methylsulfonyl-1,3-dihydroinden-4-yl]oxy]pyridine-3-carbonitrile (PubChem CID 163499021) has the molecular formula C17H14F2N2O4S and a molecular weight of 380.37 g/mol. Its IUPAC name is 5-[[(3R)-2,3-difluoro-1-hydroxy-2-methyl-7-methylsulfonyl-1,3-dihydroinden-4-yl]oxy]pyridine-3-carbonitrile.

Molecular Properties

Compound Name5-[[(3R)-2,3-difluoro-1-hydroxy-2-methyl-7-methylsulfonyl-1,3-dihydroinden-4-yl]oxy]pyridine-3-carbonitrile
PubChem CID163499021
Molecular FormulaC17H14F2N2O4S
Molecular Weight380.37 g/mol
Exact Mass380.06
IUPAC Name5-[[(3R)-2,3-difluoro-1-hydroxy-2-methyl-7-methylsulfonyl-1,3-dihydroinden-4-yl]oxy]pyridine-3-carbonitrile
SMILESCC1(F)C(O)c2c(S(C)(=O)=O)ccc(Oc3cncc(C#N)c3)c2[C@H]1F
InChIInChI=1S/C17H14F2N2O4S/c1-17(19)15(18)13-11(25-10-5-9(6-20)7-21-8-10)3-4-12(26(2,23)24)14(13)16(17)22/h3-5,7-8,15-16,22H,1-2H3/t15-,16?,17?/m1/s1
InChIKeyCTCWEVSLEMETBN-KLAILNCOSA-N
XLogP2.93
TPSA100.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.37
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-[[(3R)-2,3-difluoro-1-hydroxy-2-methyl-7-methylsulfonyl-1,3-dihydroinden-4-yl]oxy]pyridine-3-carbonitrile with MolForge

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Related Compounds

[[(1R)-7-[(5-cyano-3-pyridinyl)oxy]-1,2,2-trifluoro-3-oxo-1H-inden-4-yl]-methyl-oxo-λ6-sulfanylidene]cyanamide
CID 122506254
(3S)-7-[(5-cyano-3-pyridinyl)oxy]-2,2-difluoro-3-hydroxy-1,3-dihydroindole-4-sulfonamide
CID 151713814
3-[[(1S,3R)-2,3-difluoro-1-hydroxy-7-methylsulfonyl-2,3-dihydro-1H-inden-4-yl]oxy]-5-fluorobenzonitrile
CID 145281015
5-[[(1R)-2,2-difluoro-1-hydroxy-7-methylsulfonyl-1,3-dihydroinden-4-yl]oxy]benzene-1,3-dicarbonitrile
CID 139494131
3-fluoro-5-[[(1R,3R)-3-fluoro-1-hydroxy-7-methylsulfonyl-2,3-dihydro-1H-inden-4-yl]oxy]benzonitrile
CID 122506385
3-fluoro-5-[[(6S)-6-hydroxy-5-methylsulfonyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-2-yl]oxy]benzonitrile
CID 134254599
3-[(3,3-difluoro-1-hydroxy-7-methylsulfonyl-1,2-dihydroinden-4-yl)oxy]-5-fluorobenzonitrile
CID 123845488
5-[[(3R)-2,2,3-trifluoro-7-methylsulfinyl-1-oxo-3H-inden-4-yl]oxy]pyridine-3-carbonitrile
CID 141436586
4-[(5-chloro-3-pyridinyl)oxy]-2,2-difluoro-7-methylsulfonyl-1,3-dihydroinden-1-ol
CID 138638033
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
5-[[(1S,2R)-2-fluoro-7-(2-fluorobut-3-en-2-ylsulfonyl)-1-hydroxy-2,3-dihydro-1H-inden-4-yl]oxy]pyridine-3-carbonitrile
CID 163504999
[(1S,3R)-2,2,3-trifluoro-1-hydroxy-7-methylsulfonyl-1,3-dihydroinden-4-yl] hypofluorite
CID 175168271

Frequently Asked Questions

What is the IUPAC name of 5-[[(3R)-2,3-difluoro-1-hydroxy-2-methyl-7-methylsulfonyl-1,3-dihydroinden-4-yl]oxy]pyridine-3-carbonitrile?
The IUPAC name of 5-[[(3R)-2,3-difluoro-1-hydroxy-2-methyl-7-methylsulfonyl-1,3-dihydroinden-4-yl]oxy]pyridine-3-carbonitrile (CID 163499021) is 5-[[(3R)-2,3-difluoro-1-hydroxy-2-methyl-7-methylsulfonyl-1,3-dihydroinden-4-yl]oxy]pyridine-3-carbonitrile.
What is the SMILES notation for 5-[[(3R)-2,3-difluoro-1-hydroxy-2-methyl-7-methylsulfonyl-1,3-dihydroinden-4-yl]oxy]pyridine-3-carbonitrile?
The canonical SMILES for 5-[[(3R)-2,3-difluoro-1-hydroxy-2-methyl-7-methylsulfonyl-1,3-dihydroinden-4-yl]oxy]pyridine-3-carbonitrile is CC1(F)C(O)c2c(S(C)(=O)=O)ccc(Oc3cncc(C#N)c3)c2[C@H]1F.
What is the InChIKey of 5-[[(3R)-2,3-difluoro-1-hydroxy-2-methyl-7-methylsulfonyl-1,3-dihydroinden-4-yl]oxy]pyridine-3-carbonitrile?
The InChIKey is CTCWEVSLEMETBN-KLAILNCOSA-N. The full InChI is InChI=1S/C17H14F2N2O4S/c1-17(19)15(18)13-11(25-10-5-9(6-20)7-21-8-10)3-4-12(26(2,23)24)14(13)16(17)22/h3-5,7-8,15-16,22H,1-2H3/t15-,16?,17?/m1/s1.
What are the key properties of 5-[[(3R)-2,3-difluoro-1-hydroxy-2-methyl-7-methylsulfonyl-1,3-dihydroinden-4-yl]oxy]pyridine-3-carbonitrile?
5-[[(3R)-2,3-difluoro-1-hydroxy-2-methyl-7-methylsulfonyl-1,3-dihydroinden-4-yl]oxy]pyridine-3-carbonitrile has a molecular weight of 380.37 g/mol, XLogP of 2.93, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(3R)-2,3-difluoro-1-hydroxy-2-methyl-7-methylsulfonyl-1,3-dihydroinden-4-yl]oxy]pyridine-3-carbonitrile is sourced from PubChem (CID 163499021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).