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

C19H19F2NO3S — CID 90118236

IUPAC2-[3,5-difluoro-4-[(2-propylsulfanyl-3-pyridinyl)methoxy]phenyl]cyclopropane-1-carboxylic acid
SMILESCCCSc1ncccc1COc1c(F)cc(C2CC2C(=O)O)cc1F
InChIInChI=1S/C19H19F2NO3S/c1-2-6-26-18-11(4-3-5-22-18)10-25-17-15(20)7-12(8-16(17)21)13-9-14(13)19(23)24/h3-5,7-8,13-14H,2,6,9-10H2,1H3,(H,23,24)
InChIKeyUGDFWOMROAOSHF-UHFFFAOYSA-N
MW379.43 g/mol
LogP4.63
Rot. Bonds8

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

2-[3,5-difluoro-4-[(2-propylsulfanyl-3-pyridinyl)methoxy]phenyl]cyclopropane-1-carboxylic acid (PubChem CID 90118236) has the molecular formula C19H19F2NO3S and a molecular weight of 379.43 g/mol. Its IUPAC name is 2-[3,5-difluoro-4-[(2-propylsulfanyl-3-pyridinyl)methoxy]phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2-[3,5-difluoro-4-[(2-propylsulfanyl-3-pyridinyl)methoxy]phenyl]cyclopropane-1-carboxylic acid
PubChem CID90118236
Molecular FormulaC19H19F2NO3S
Molecular Weight379.43 g/mol
Exact Mass379.11
IUPAC Name2-[3,5-difluoro-4-[(2-propylsulfanyl-3-pyridinyl)methoxy]phenyl]cyclopropane-1-carboxylic acid
SMILESCCCSc1ncccc1COc1c(F)cc(C2CC2C(=O)O)cc1F
InChIInChI=1S/C19H19F2NO3S/c1-2-6-26-18-11(4-3-5-22-18)10-25-17-15(20)7-12(8-16(17)21)13-9-14(13)19(23)24/h3-5,7-8,13-14H,2,6,9-10H2,1H3,(H,23,24)
InChIKeyUGDFWOMROAOSHF-UHFFFAOYSA-N
XLogP4.63
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.43
LogP ≤ 54.63
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]cyclopropane-1-carboxylic acid?
The IUPAC name of 2-[3,5-difluoro-4-[(2-propylsulfanyl-3-pyridinyl)methoxy]phenyl]cyclopropane-1-carboxylic acid (CID 90118236) is 2-[3,5-difluoro-4-[(2-propylsulfanyl-3-pyridinyl)methoxy]phenyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 2-[3,5-difluoro-4-[(2-propylsulfanyl-3-pyridinyl)methoxy]phenyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 2-[3,5-difluoro-4-[(2-propylsulfanyl-3-pyridinyl)methoxy]phenyl]cyclopropane-1-carboxylic acid is CCCSc1ncccc1COc1c(F)cc(C2CC2C(=O)O)cc1F.
What is the InChIKey of 2-[3,5-difluoro-4-[(2-propylsulfanyl-3-pyridinyl)methoxy]phenyl]cyclopropane-1-carboxylic acid?
The InChIKey is UGDFWOMROAOSHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F2NO3S/c1-2-6-26-18-11(4-3-5-22-18)10-25-17-15(20)7-12(8-16(17)21)13-9-14(13)19(23)24/h3-5,7-8,13-14H,2,6,9-10H2,1H3,(H,23,24).
What are the key properties of 2-[3,5-difluoro-4-[(2-propylsulfanyl-3-pyridinyl)methoxy]phenyl]cyclopropane-1-carboxylic acid?
2-[3,5-difluoro-4-[(2-propylsulfanyl-3-pyridinyl)methoxy]phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 379.43 g/mol, XLogP of 4.63, 8 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]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 90118236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).