2-[4-[(6-cyclobutylsulfanyl-2-pyridinyl)methoxy]-3,5-difluorophenyl]cyclopropane-1-carboxylic acid

C20H19F2NO3S — CID 74222789

IUPAC2-[4-[(6-cyclobutylsulfanyl-2-pyridinyl)methoxy]-3,5-difluorophenyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)C1CC1c1cc(F)c(OCc2cccc(SC3CCC3)n2)c(F)c1
InChIInChI=1S/C20H19F2NO3S/c21-16-7-11(14-9-15(14)20(24)25)8-17(22)19(16)26-10-12-3-1-6-18(23-12)27-13-4-2-5-13/h1,3,6-8,13-15H,2,4-5,9-10H2,(H,24,25)
InChIKeyBOSDZQHZVCNLRG-UHFFFAOYSA-N
MW391.44 g/mol
LogP4.77
Rot. Bonds7

About 2-[4-[(6-cyclobutylsulfanyl-2-pyridinyl)methoxy]-3,5-difluorophenyl]cyclopropane-1-carboxylic acid

2-[4-[(6-cyclobutylsulfanyl-2-pyridinyl)methoxy]-3,5-difluorophenyl]cyclopropane-1-carboxylic acid (PubChem CID 74222789) has the molecular formula C20H19F2NO3S and a molecular weight of 391.44 g/mol. Its IUPAC name is 2-[4-[(6-cyclobutylsulfanyl-2-pyridinyl)methoxy]-3,5-difluorophenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2-[4-[(6-cyclobutylsulfanyl-2-pyridinyl)methoxy]-3,5-difluorophenyl]cyclopropane-1-carboxylic acid
PubChem CID74222789
Molecular FormulaC20H19F2NO3S
Molecular Weight391.44 g/mol
Exact Mass391.11
IUPAC Name2-[4-[(6-cyclobutylsulfanyl-2-pyridinyl)methoxy]-3,5-difluorophenyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)C1CC1c1cc(F)c(OCc2cccc(SC3CCC3)n2)c(F)c1
InChIInChI=1S/C20H19F2NO3S/c21-16-7-11(14-9-15(14)20(24)25)8-17(22)19(16)26-10-12-3-1-6-18(23-12)27-13-4-2-5-13/h1,3,6-8,13-15H,2,4-5,9-10H2,(H,24,25)
InChIKeyBOSDZQHZVCNLRG-UHFFFAOYSA-N
XLogP4.77
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.44
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[4-[(6-cyclobutylsulfanyl-2-pyridinyl)methoxy]-3,5-difluorophenyl]cyclopropane-1-carboxylic 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-[(6-cyclobutylsulfanyl-2-pyridinyl)methoxy]-3,5-difluorophenyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 2-[4-[(6-cyclobutylsulfanyl-2-pyridinyl)methoxy]-3,5-difluorophenyl]cyclopropane-1-carboxylic acid (CID 74222789) is 2-[4-[(6-cyclobutylsulfanyl-2-pyridinyl)methoxy]-3,5-difluorophenyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 2-[4-[(6-cyclobutylsulfanyl-2-pyridinyl)methoxy]-3,5-difluorophenyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 2-[4-[(6-cyclobutylsulfanyl-2-pyridinyl)methoxy]-3,5-difluorophenyl]cyclopropane-1-carboxylic acid is O=C(O)C1CC1c1cc(F)c(OCc2cccc(SC3CCC3)n2)c(F)c1.
What is the InChIKey of 2-[4-[(6-cyclobutylsulfanyl-2-pyridinyl)methoxy]-3,5-difluorophenyl]cyclopropane-1-carboxylic acid?
The InChIKey is BOSDZQHZVCNLRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F2NO3S/c21-16-7-11(14-9-15(14)20(24)25)8-17(22)19(16)26-10-12-3-1-6-18(23-12)27-13-4-2-5-13/h1,3,6-8,13-15H,2,4-5,9-10H2,(H,24,25).
What are the key properties of 2-[4-[(6-cyclobutylsulfanyl-2-pyridinyl)methoxy]-3,5-difluorophenyl]cyclopropane-1-carboxylic acid?
2-[4-[(6-cyclobutylsulfanyl-2-pyridinyl)methoxy]-3,5-difluorophenyl]cyclopropane-1-carboxylic acid has a molecular weight of 391.44 g/mol, XLogP of 4.77, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(6-cyclobutylsulfanyl-2-pyridinyl)methoxy]-3,5-difluorophenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 74222789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).