[[(1R)-7-[(5-cyano-3-pyridinyl)oxy]-1,2,2-trifluoro-3-oxo-1H-inden-4-yl]-methyl-oxo-λ6-sulfanylidene]cyanamide

C17H9F3N4O3S — CID 122506254

IUPAC[[(1R)-7-[(5-cyano-3-pyridinyl)oxy]-1,2,2-trifluoro-3-oxo-1H-inden-4-yl]-methyl-oxo-λ6-sulfanylidene]cyanamide
SMILESCS(=O)(=NC#N)c1ccc(Oc2cncc(C#N)c2)c2c1C(=O)C(F)(F)[C@@H]2F
InChIInChI=1S/C17H9F3N4O3S/c1-28(26,24-8-22)12-3-2-11(27-10-4-9(5-21)6-23-7-10)13-14(12)16(25)17(19,20)15(13)18/h2-4,6-7,15H,1H3/t15-,28?/m1/s1
InChIKeyLWXVEXAXAMEALA-AATNMNKESA-N
MW406.35 g/mol
LogP3.53
Rot. Bonds3

About [[(1R)-7-[(5-cyano-3-pyridinyl)oxy]-1,2,2-trifluoro-3-oxo-1H-inden-4-yl]-methyl-oxo-λ6-sulfanylidene]cyanamide

[[(1R)-7-[(5-cyano-3-pyridinyl)oxy]-1,2,2-trifluoro-3-oxo-1H-inden-4-yl]-methyl-oxo-λ6-sulfanylidene]cyanamide (PubChem CID 122506254) has the molecular formula C17H9F3N4O3S and a molecular weight of 406.35 g/mol. Its IUPAC name is [[(1R)-7-[(5-cyano-3-pyridinyl)oxy]-1,2,2-trifluoro-3-oxo-1H-inden-4-yl]-methyl-oxo-λ6-sulfanylidene]cyanamide.

Molecular Properties

Compound Name[[(1R)-7-[(5-cyano-3-pyridinyl)oxy]-1,2,2-trifluoro-3-oxo-1H-inden-4-yl]-methyl-oxo-λ6-sulfanylidene]cyanamide
PubChem CID122506254
Molecular FormulaC17H9F3N4O3S
Molecular Weight406.35 g/mol
Exact Mass406.03
IUPAC Name[[(1R)-7-[(5-cyano-3-pyridinyl)oxy]-1,2,2-trifluoro-3-oxo-1H-inden-4-yl]-methyl-oxo-λ6-sulfanylidene]cyanamide
SMILESCS(=O)(=NC#N)c1ccc(Oc2cncc(C#N)c2)c2c1C(=O)C(F)(F)[C@@H]2F
InChIInChI=1S/C17H9F3N4O3S/c1-28(26,24-8-22)12-3-2-11(27-10-4-9(5-21)6-23-7-10)13-14(12)16(25)17(19,20)15(13)18/h2-4,6-7,15H,1H3/t15-,28?/m1/s1
InChIKeyLWXVEXAXAMEALA-AATNMNKESA-N
XLogP3.53
TPSA116.20 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.35
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

Analyze [[(1R)-7-[(5-cyano-3-pyridinyl)oxy]-1,2,2-trifluoro-3-oxo-1H-inden-4-yl]-methyl-oxo-λ6-sulfanylidene]cyanamide with MolForge

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Related Compounds

4-(5-chloropyridin-3-yl)oxy-7-(difluoromethylsulfonyl)-2,2-difluoro-3H-inden-1-one
CID 117947005
4-(5-bromopyridin-3-yl)oxy-2,2-difluoro-7-methylsulfonyl-3H-inden-1-one
CID 117942265
4-(5-Chloropyridin-3-yl)oxy-7-(difluoromethylsulfonyl)-2,3-dihydroinden-1-one
CID 117942270
5-[[1-Oxo-7-(trifluoromethylsulfonyl)-2,3-dihydroinden-4-yl]oxy]pyridine-3-carbonitrile
CID 117942342
5-[(2-Fluoro-7-methylsulfonyl-1-oxo-2,3-dihydroinden-4-yl)oxy]pyridine-3-carbonitrile
CID 117942691
5-[[2-Fluoro-1-oxo-7-(trifluoromethylsulfonyl)-2,3-dihydroinden-4-yl]oxy]pyridine-3-carbonitrile
CID 117942704
4-(5-chloropyridin-3-yl)oxy-2,2-difluoro-7-methylsulfonyl-3H-inden-1-one
CID 122506222
5-[[2,2-difluoro-1-oxo-7-(trifluoromethylsulfonimidoyl)-3H-inden-4-yl]oxy]pyridine-3-carbonitrile
CID 122506227
[[(1R,3S)-7-(5-cyanopyridin-3-yl)oxy-1,2,2-trifluoro-3-hydroxy-1,3-dihydroinden-4-yl]-methyl-oxo-lambda6-sulfanylidene]cyanamide
CID 122506234
(1R)-7-(5-cyanopyridin-3-yl)oxy-1,2,2-trifluoro-3-oxo-1H-indene-4-sulfonamide
CID 122506338
5-[[(3R)-2,2,3-trifluoro-7-(fluoromethylsulfonyl)-1-oxo-3H-inden-4-yl]oxy]pyridine-3-carbonitrile
CID 122506356
5-[[2,2,3-trifluoro-7-(fluoromethylsulfonyl)-1-oxo-3H-inden-4-yl]oxy]pyridine-3-carbonitrile
CID 122506358

Frequently Asked Questions

What is the IUPAC name of [[(1R)-7-[(5-cyano-3-pyridinyl)oxy]-1,2,2-trifluoro-3-oxo-1H-inden-4-yl]-methyl-oxo-λ6-sulfanylidene]cyanamide?
The IUPAC name of [[(1R)-7-[(5-cyano-3-pyridinyl)oxy]-1,2,2-trifluoro-3-oxo-1H-inden-4-yl]-methyl-oxo-λ6-sulfanylidene]cyanamide (CID 122506254) is [[(1R)-7-[(5-cyano-3-pyridinyl)oxy]-1,2,2-trifluoro-3-oxo-1H-inden-4-yl]-methyl-oxo-λ6-sulfanylidene]cyanamide.
What is the SMILES notation for [[(1R)-7-[(5-cyano-3-pyridinyl)oxy]-1,2,2-trifluoro-3-oxo-1H-inden-4-yl]-methyl-oxo-λ6-sulfanylidene]cyanamide?
The canonical SMILES for [[(1R)-7-[(5-cyano-3-pyridinyl)oxy]-1,2,2-trifluoro-3-oxo-1H-inden-4-yl]-methyl-oxo-λ6-sulfanylidene]cyanamide is CS(=O)(=NC#N)c1ccc(Oc2cncc(C#N)c2)c2c1C(=O)C(F)(F)[C@@H]2F.
What is the InChIKey of [[(1R)-7-[(5-cyano-3-pyridinyl)oxy]-1,2,2-trifluoro-3-oxo-1H-inden-4-yl]-methyl-oxo-λ6-sulfanylidene]cyanamide?
The InChIKey is LWXVEXAXAMEALA-AATNMNKESA-N. The full InChI is InChI=1S/C17H9F3N4O3S/c1-28(26,24-8-22)12-3-2-11(27-10-4-9(5-21)6-23-7-10)13-14(12)16(25)17(19,20)15(13)18/h2-4,6-7,15H,1H3/t15-,28?/m1/s1.
What are the key properties of [[(1R)-7-[(5-cyano-3-pyridinyl)oxy]-1,2,2-trifluoro-3-oxo-1H-inden-4-yl]-methyl-oxo-λ6-sulfanylidene]cyanamide?
[[(1R)-7-[(5-cyano-3-pyridinyl)oxy]-1,2,2-trifluoro-3-oxo-1H-inden-4-yl]-methyl-oxo-λ6-sulfanylidene]cyanamide has a molecular weight of 406.35 g/mol, XLogP of 3.53, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [[(1R)-7-[(5-cyano-3-pyridinyl)oxy]-1,2,2-trifluoro-3-oxo-1H-inden-4-yl]-methyl-oxo-λ6-sulfanylidene]cyanamide is sourced from PubChem (CID 122506254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).