2-[6-[6-(2,2-difluoropropoxy)-1-methyl-2-oxo-3-pyridinyl]-5-ethoxysulfanyloxy-3-pyridinyl]acetonitrile

C18H19F2N3O4S — CID 158256094

IUPAC2-[6-[6-(2,2-difluoropropoxy)-1-methyl-2-oxo-3-pyridinyl]-5-ethoxysulfanyloxy-3-pyridinyl]acetonitrile
SMILESCCOSOc1cc(CC#N)cnc1-c1ccc(OCC(C)(F)F)n(C)c1=O
InChIInChI=1S/C18H19F2N3O4S/c1-4-26-28-27-14-9-12(7-8-21)10-22-16(14)13-5-6-15(23(3)17(13)24)25-11-18(2,19)20/h5-6,9-10H,4,7,11H2,1-3H3
InChIKeyGHHOHAZBBYNLEY-UHFFFAOYSA-N
MW411.43 g/mol
LogP3.53
Rot. Bonds9

About 2-[6-[6-(2,2-difluoropropoxy)-1-methyl-2-oxo-3-pyridinyl]-5-ethoxysulfanyloxy-3-pyridinyl]acetonitrile

2-[6-[6-(2,2-difluoropropoxy)-1-methyl-2-oxo-3-pyridinyl]-5-ethoxysulfanyloxy-3-pyridinyl]acetonitrile (PubChem CID 158256094) has the molecular formula C18H19F2N3O4S and a molecular weight of 411.43 g/mol. Its IUPAC name is 2-[6-[6-(2,2-difluoropropoxy)-1-methyl-2-oxo-3-pyridinyl]-5-ethoxysulfanyloxy-3-pyridinyl]acetonitrile.

Molecular Properties

Compound Name2-[6-[6-(2,2-difluoropropoxy)-1-methyl-2-oxo-3-pyridinyl]-5-ethoxysulfanyloxy-3-pyridinyl]acetonitrile
PubChem CID158256094
Molecular FormulaC18H19F2N3O4S
Molecular Weight411.43 g/mol
Exact Mass411.11
IUPAC Name2-[6-[6-(2,2-difluoropropoxy)-1-methyl-2-oxo-3-pyridinyl]-5-ethoxysulfanyloxy-3-pyridinyl]acetonitrile
SMILESCCOSOc1cc(CC#N)cnc1-c1ccc(OCC(C)(F)F)n(C)c1=O
InChIInChI=1S/C18H19F2N3O4S/c1-4-26-28-27-14-9-12(7-8-21)10-22-16(14)13-5-6-15(23(3)17(13)24)25-11-18(2,19)20/h5-6,9-10H,4,7,11H2,1-3H3
InChIKeyGHHOHAZBBYNLEY-UHFFFAOYSA-N
XLogP3.53
TPSA86.37 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.43
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Analyze 2-[6-[6-(2,2-difluoropropoxy)-1-methyl-2-oxo-3-pyridinyl]-5-ethoxysulfanyloxy-3-pyridinyl]acetonitrile 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 2-[6-[6-(2,2-difluoropropoxy)-1-methyl-2-oxo-3-pyridinyl]-5-ethoxysulfanyloxy-3-pyridinyl]acetonitrile?
The IUPAC name of 2-[6-[6-(2,2-difluoropropoxy)-1-methyl-2-oxo-3-pyridinyl]-5-ethoxysulfanyloxy-3-pyridinyl]acetonitrile (CID 158256094) is 2-[6-[6-(2,2-difluoropropoxy)-1-methyl-2-oxo-3-pyridinyl]-5-ethoxysulfanyloxy-3-pyridinyl]acetonitrile.
What is the SMILES notation for 2-[6-[6-(2,2-difluoropropoxy)-1-methyl-2-oxo-3-pyridinyl]-5-ethoxysulfanyloxy-3-pyridinyl]acetonitrile?
The canonical SMILES for 2-[6-[6-(2,2-difluoropropoxy)-1-methyl-2-oxo-3-pyridinyl]-5-ethoxysulfanyloxy-3-pyridinyl]acetonitrile is CCOSOc1cc(CC#N)cnc1-c1ccc(OCC(C)(F)F)n(C)c1=O.
What is the InChIKey of 2-[6-[6-(2,2-difluoropropoxy)-1-methyl-2-oxo-3-pyridinyl]-5-ethoxysulfanyloxy-3-pyridinyl]acetonitrile?
The InChIKey is GHHOHAZBBYNLEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F2N3O4S/c1-4-26-28-27-14-9-12(7-8-21)10-22-16(14)13-5-6-15(23(3)17(13)24)25-11-18(2,19)20/h5-6,9-10H,4,7,11H2,1-3H3.
What are the key properties of 2-[6-[6-(2,2-difluoropropoxy)-1-methyl-2-oxo-3-pyridinyl]-5-ethoxysulfanyloxy-3-pyridinyl]acetonitrile?
2-[6-[6-(2,2-difluoropropoxy)-1-methyl-2-oxo-3-pyridinyl]-5-ethoxysulfanyloxy-3-pyridinyl]acetonitrile has a molecular weight of 411.43 g/mol, XLogP of 3.53, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[6-(2,2-difluoropropoxy)-1-methyl-2-oxo-3-pyridinyl]-5-ethoxysulfanyloxy-3-pyridinyl]acetonitrile is sourced from PubChem (CID 158256094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).