2-[4-(4-cyanonaphthalen-1-yl)pyrimidin-5-yl]sulfanyl-2,2-difluoroacetic acid

C17H9F2N3O2S — CID 70650363

IUPAC2-[4-(4-cyanonaphthalen-1-yl)pyrimidin-5-yl]sulfanyl-2,2-difluoroacetic acid
SMILESN#Cc1ccc(-c2ncncc2SC(F)(F)C(=O)O)c2ccccc12
InChIInChI=1S/C17H9F2N3O2S/c18-17(19,16(23)24)25-14-8-21-9-22-15(14)13-6-5-10(7-20)11-3-1-2-4-12(11)13/h1-6,8-9H,(H,23,24)
InChIKeyLCRODVKGNSPOHI-UHFFFAOYSA-N
MW357.34 g/mol
LogP3.94
Rot. Bonds4

About 2-[4-(4-cyanonaphthalen-1-yl)pyrimidin-5-yl]sulfanyl-2,2-difluoroacetic acid

2-[4-(4-cyanonaphthalen-1-yl)pyrimidin-5-yl]sulfanyl-2,2-difluoroacetic acid (PubChem CID 70650363) has the molecular formula C17H9F2N3O2S and a molecular weight of 357.34 g/mol. Its IUPAC name is 2-[4-(4-cyanonaphthalen-1-yl)pyrimidin-5-yl]sulfanyl-2,2-difluoroacetic acid.

Molecular Properties

Compound Name2-[4-(4-cyanonaphthalen-1-yl)pyrimidin-5-yl]sulfanyl-2,2-difluoroacetic acid
PubChem CID70650363
Molecular FormulaC17H9F2N3O2S
Molecular Weight357.34 g/mol
Exact Mass357.04
IUPAC Name2-[4-(4-cyanonaphthalen-1-yl)pyrimidin-5-yl]sulfanyl-2,2-difluoroacetic acid
SMILESN#Cc1ccc(-c2ncncc2SC(F)(F)C(=O)O)c2ccccc12
InChIInChI=1S/C17H9F2N3O2S/c18-17(19,16(23)24)25-14-8-21-9-22-15(14)13-6-5-10(7-20)11-3-1-2-4-12(11)13/h1-6,8-9H,(H,23,24)
InChIKeyLCRODVKGNSPOHI-UHFFFAOYSA-N
XLogP3.94
TPSA86.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.34
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[4-(4-cyanonaphthalen-1-yl)pyrimidin-5-yl]sulfanyl-2,2-difluoroacetic acid 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-[4-(4-cyanonaphthalen-1-yl)pyrimidin-5-yl]sulfanyl-2,2-difluoroacetic acid?
The IUPAC name of 2-[4-(4-cyanonaphthalen-1-yl)pyrimidin-5-yl]sulfanyl-2,2-difluoroacetic acid (CID 70650363) is 2-[4-(4-cyanonaphthalen-1-yl)pyrimidin-5-yl]sulfanyl-2,2-difluoroacetic acid.
What is the SMILES notation for 2-[4-(4-cyanonaphthalen-1-yl)pyrimidin-5-yl]sulfanyl-2,2-difluoroacetic acid?
The canonical SMILES for 2-[4-(4-cyanonaphthalen-1-yl)pyrimidin-5-yl]sulfanyl-2,2-difluoroacetic acid is N#Cc1ccc(-c2ncncc2SC(F)(F)C(=O)O)c2ccccc12.
What is the InChIKey of 2-[4-(4-cyanonaphthalen-1-yl)pyrimidin-5-yl]sulfanyl-2,2-difluoroacetic acid?
The InChIKey is LCRODVKGNSPOHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9F2N3O2S/c18-17(19,16(23)24)25-14-8-21-9-22-15(14)13-6-5-10(7-20)11-3-1-2-4-12(11)13/h1-6,8-9H,(H,23,24).
What are the key properties of 2-[4-(4-cyanonaphthalen-1-yl)pyrimidin-5-yl]sulfanyl-2,2-difluoroacetic acid?
2-[4-(4-cyanonaphthalen-1-yl)pyrimidin-5-yl]sulfanyl-2,2-difluoroacetic acid has a molecular weight of 357.34 g/mol, XLogP of 3.94, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-cyanonaphthalen-1-yl)pyrimidin-5-yl]sulfanyl-2,2-difluoroacetic acid is sourced from PubChem (CID 70650363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).