2-[[3,5-difluoro-4-[(2-propylsulfanyl-3-pyridinyl)methoxy]phenyl]methyl]cyclopropane-1-carboxylic acid

C20H21F2NO3S — CID 74221759

IUPAC2-[[3,5-difluoro-4-[(2-propylsulfanyl-3-pyridinyl)methoxy]phenyl]methyl]cyclopropane-1-carboxylic acid
SMILESCCCSc1ncccc1COc1c(F)cc(CC2CC2C(=O)O)cc1F
InChIInChI=1S/C20H21F2NO3S/c1-2-6-27-19-13(4-3-5-23-19)11-26-18-16(21)8-12(9-17(18)22)7-14-10-15(14)20(24)25/h3-5,8-9,14-15H,2,6-7,10-11H2,1H3,(H,24,25)
InChIKeyLSUIOTSOXULMQJ-UHFFFAOYSA-N
MW393.46 g/mol
LogP4.70
Rot. Bonds9

About 2-[[3,5-difluoro-4-[(2-propylsulfanyl-3-pyridinyl)methoxy]phenyl]methyl]cyclopropane-1-carboxylic acid

2-[[3,5-difluoro-4-[(2-propylsulfanyl-3-pyridinyl)methoxy]phenyl]methyl]cyclopropane-1-carboxylic acid (PubChem CID 74221759) has the molecular formula C20H21F2NO3S and a molecular weight of 393.46 g/mol. Its IUPAC name is 2-[[3,5-difluoro-4-[(2-propylsulfanyl-3-pyridinyl)methoxy]phenyl]methyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2-[[3,5-difluoro-4-[(2-propylsulfanyl-3-pyridinyl)methoxy]phenyl]methyl]cyclopropane-1-carboxylic acid
PubChem CID74221759
Molecular FormulaC20H21F2NO3S
Molecular Weight393.46 g/mol
Exact Mass393.12
IUPAC Name2-[[3,5-difluoro-4-[(2-propylsulfanyl-3-pyridinyl)methoxy]phenyl]methyl]cyclopropane-1-carboxylic acid
SMILESCCCSc1ncccc1COc1c(F)cc(CC2CC2C(=O)O)cc1F
InChIInChI=1S/C20H21F2NO3S/c1-2-6-27-19-13(4-3-5-23-19)11-26-18-16(21)8-12(9-17(18)22)7-14-10-15(14)20(24)25/h3-5,8-9,14-15H,2,6-7,10-11H2,1H3,(H,24,25)
InChIKeyLSUIOTSOXULMQJ-UHFFFAOYSA-N
XLogP4.70
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.46
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[3,5-difluoro-4-[(2-propylsulfanyl-3-pyridinyl)methoxy]phenyl]methyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 2-[[3,5-difluoro-4-[(2-propylsulfanyl-3-pyridinyl)methoxy]phenyl]methyl]cyclopropane-1-carboxylic acid (CID 74221759) is 2-[[3,5-difluoro-4-[(2-propylsulfanyl-3-pyridinyl)methoxy]phenyl]methyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 2-[[3,5-difluoro-4-[(2-propylsulfanyl-3-pyridinyl)methoxy]phenyl]methyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 2-[[3,5-difluoro-4-[(2-propylsulfanyl-3-pyridinyl)methoxy]phenyl]methyl]cyclopropane-1-carboxylic acid is CCCSc1ncccc1COc1c(F)cc(CC2CC2C(=O)O)cc1F.
What is the InChIKey of 2-[[3,5-difluoro-4-[(2-propylsulfanyl-3-pyridinyl)methoxy]phenyl]methyl]cyclopropane-1-carboxylic acid?
The InChIKey is LSUIOTSOXULMQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F2NO3S/c1-2-6-27-19-13(4-3-5-23-19)11-26-18-16(21)8-12(9-17(18)22)7-14-10-15(14)20(24)25/h3-5,8-9,14-15H,2,6-7,10-11H2,1H3,(H,24,25).
What are the key properties of 2-[[3,5-difluoro-4-[(2-propylsulfanyl-3-pyridinyl)methoxy]phenyl]methyl]cyclopropane-1-carboxylic acid?
2-[[3,5-difluoro-4-[(2-propylsulfanyl-3-pyridinyl)methoxy]phenyl]methyl]cyclopropane-1-carboxylic acid has a molecular weight of 393.46 g/mol, XLogP of 4.70, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3,5-difluoro-4-[(2-propylsulfanyl-3-pyridinyl)methoxy]phenyl]methyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 74221759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).