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

C17H11F3N4O3S — CID 122506234

IUPAC[[(1R,3S)-7-[(5-cyano-3-pyridinyl)oxy]-1,2,2-trifluoro-3-hydroxy-1,3-dihydroinden-4-yl]-methyl-oxo-λ6-sulfanylidene]cyanamide
SMILESCS(=O)(=NC#N)c1ccc(Oc2cncc(C#N)c2)c2c1[C@H](O)C(F)(F)[C@@H]2F
InChIInChI=1S/C17H11F3N4O3S/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/h2-4,6-7,15-16,25H,1H3/t15-,16+,28?/m1/s1
InChIKeyFOJVETZZVARRHJ-MMTGPOIRSA-N
MW408.36 g/mol
LogP3.38
Rot. Bonds3

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

[[(1R,3S)-7-[(5-cyano-3-pyridinyl)oxy]-1,2,2-trifluoro-3-hydroxy-1,3-dihydroinden-4-yl]-methyl-oxo-λ6-sulfanylidene]cyanamide (PubChem CID 122506234) has the molecular formula C17H11F3N4O3S and a molecular weight of 408.36 g/mol. Its IUPAC name is [[(1R,3S)-7-[(5-cyano-3-pyridinyl)oxy]-1,2,2-trifluoro-3-hydroxy-1,3-dihydroinden-4-yl]-methyl-oxo-λ6-sulfanylidene]cyanamide.

Molecular Properties

Compound Name[[(1R,3S)-7-[(5-cyano-3-pyridinyl)oxy]-1,2,2-trifluoro-3-hydroxy-1,3-dihydroinden-4-yl]-methyl-oxo-λ6-sulfanylidene]cyanamide
PubChem CID122506234
Molecular FormulaC17H11F3N4O3S
Molecular Weight408.36 g/mol
Exact Mass408.05
IUPAC Name[[(1R,3S)-7-[(5-cyano-3-pyridinyl)oxy]-1,2,2-trifluoro-3-hydroxy-1,3-dihydroinden-4-yl]-methyl-oxo-λ6-sulfanylidene]cyanamide
SMILESCS(=O)(=NC#N)c1ccc(Oc2cncc(C#N)c2)c2c1[C@H](O)C(F)(F)[C@@H]2F
InChIInChI=1S/C17H11F3N4O3S/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/h2-4,6-7,15-16,25H,1H3/t15-,16+,28?/m1/s1
InChIKeyFOJVETZZVARRHJ-MMTGPOIRSA-N
XLogP3.38
TPSA119.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.36
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [[(1R,3S)-7-[(5-cyano-3-pyridinyl)oxy]-1,2,2-trifluoro-3-hydroxy-1,3-dihydroinden-4-yl]-methyl-oxo-λ6-sulfanylidene]cyanamide?
The IUPAC name of [[(1R,3S)-7-[(5-cyano-3-pyridinyl)oxy]-1,2,2-trifluoro-3-hydroxy-1,3-dihydroinden-4-yl]-methyl-oxo-λ6-sulfanylidene]cyanamide (CID 122506234) is [[(1R,3S)-7-[(5-cyano-3-pyridinyl)oxy]-1,2,2-trifluoro-3-hydroxy-1,3-dihydroinden-4-yl]-methyl-oxo-λ6-sulfanylidene]cyanamide.
What is the SMILES notation for [[(1R,3S)-7-[(5-cyano-3-pyridinyl)oxy]-1,2,2-trifluoro-3-hydroxy-1,3-dihydroinden-4-yl]-methyl-oxo-λ6-sulfanylidene]cyanamide?
The canonical SMILES for [[(1R,3S)-7-[(5-cyano-3-pyridinyl)oxy]-1,2,2-trifluoro-3-hydroxy-1,3-dihydroinden-4-yl]-methyl-oxo-λ6-sulfanylidene]cyanamide is CS(=O)(=NC#N)c1ccc(Oc2cncc(C#N)c2)c2c1[C@H](O)C(F)(F)[C@@H]2F.
What is the InChIKey of [[(1R,3S)-7-[(5-cyano-3-pyridinyl)oxy]-1,2,2-trifluoro-3-hydroxy-1,3-dihydroinden-4-yl]-methyl-oxo-λ6-sulfanylidene]cyanamide?
The InChIKey is FOJVETZZVARRHJ-MMTGPOIRSA-N. The full InChI is InChI=1S/C17H11F3N4O3S/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/h2-4,6-7,15-16,25H,1H3/t15-,16+,28?/m1/s1.
What are the key properties of [[(1R,3S)-7-[(5-cyano-3-pyridinyl)oxy]-1,2,2-trifluoro-3-hydroxy-1,3-dihydroinden-4-yl]-methyl-oxo-λ6-sulfanylidene]cyanamide?
[[(1R,3S)-7-[(5-cyano-3-pyridinyl)oxy]-1,2,2-trifluoro-3-hydroxy-1,3-dihydroinden-4-yl]-methyl-oxo-λ6-sulfanylidene]cyanamide has a molecular weight of 408.36 g/mol, XLogP of 3.38, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [[(1R,3S)-7-[(5-cyano-3-pyridinyl)oxy]-1,2,2-trifluoro-3-hydroxy-1,3-dihydroinden-4-yl]-methyl-oxo-λ6-sulfanylidene]cyanamide is sourced from PubChem (CID 122506234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).