2-[3,5-difluoro-4-[(6-propan-2-ylsulfanyl-2-pyridinyl)methoxy]phenyl]cyclopropane-1-carboxylic acid

C19H19F2NO3S — CID 74222618

IUPAC2-[3,5-difluoro-4-[(6-propan-2-ylsulfanyl-2-pyridinyl)methoxy]phenyl]cyclopropane-1-carboxylic acid
SMILESCC(C)Sc1cccc(COc2c(F)cc(C3CC3C(=O)O)cc2F)n1
InChIInChI=1S/C19H19F2NO3S/c1-10(2)26-17-5-3-4-12(22-17)9-25-18-15(20)6-11(7-16(18)21)13-8-14(13)19(23)24/h3-7,10,13-14H,8-9H2,1-2H3,(H,23,24)
InChIKeyOPPRTQXABVWOPR-UHFFFAOYSA-N
MW379.43 g/mol
LogP4.63
Rot. Bonds7

About 2-[3,5-difluoro-4-[(6-propan-2-ylsulfanyl-2-pyridinyl)methoxy]phenyl]cyclopropane-1-carboxylic acid

2-[3,5-difluoro-4-[(6-propan-2-ylsulfanyl-2-pyridinyl)methoxy]phenyl]cyclopropane-1-carboxylic acid (PubChem CID 74222618) has the molecular formula C19H19F2NO3S and a molecular weight of 379.43 g/mol. Its IUPAC name is 2-[3,5-difluoro-4-[(6-propan-2-ylsulfanyl-2-pyridinyl)methoxy]phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2-[3,5-difluoro-4-[(6-propan-2-ylsulfanyl-2-pyridinyl)methoxy]phenyl]cyclopropane-1-carboxylic acid
PubChem CID74222618
Molecular FormulaC19H19F2NO3S
Molecular Weight379.43 g/mol
Exact Mass379.11
IUPAC Name2-[3,5-difluoro-4-[(6-propan-2-ylsulfanyl-2-pyridinyl)methoxy]phenyl]cyclopropane-1-carboxylic acid
SMILESCC(C)Sc1cccc(COc2c(F)cc(C3CC3C(=O)O)cc2F)n1
InChIInChI=1S/C19H19F2NO3S/c1-10(2)26-17-5-3-4-12(22-17)9-25-18-15(20)6-11(7-16(18)21)13-8-14(13)19(23)24/h3-7,10,13-14H,8-9H2,1-2H3,(H,23,24)
InChIKeyOPPRTQXABVWOPR-UHFFFAOYSA-N
XLogP4.63
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
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-[(6-propan-2-ylsulfanyl-2-pyridinyl)methoxy]phenyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 2-[3,5-difluoro-4-[(6-propan-2-ylsulfanyl-2-pyridinyl)methoxy]phenyl]cyclopropane-1-carboxylic acid (CID 74222618) is 2-[3,5-difluoro-4-[(6-propan-2-ylsulfanyl-2-pyridinyl)methoxy]phenyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 2-[3,5-difluoro-4-[(6-propan-2-ylsulfanyl-2-pyridinyl)methoxy]phenyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 2-[3,5-difluoro-4-[(6-propan-2-ylsulfanyl-2-pyridinyl)methoxy]phenyl]cyclopropane-1-carboxylic acid is CC(C)Sc1cccc(COc2c(F)cc(C3CC3C(=O)O)cc2F)n1.
What is the InChIKey of 2-[3,5-difluoro-4-[(6-propan-2-ylsulfanyl-2-pyridinyl)methoxy]phenyl]cyclopropane-1-carboxylic acid?
The InChIKey is OPPRTQXABVWOPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F2NO3S/c1-10(2)26-17-5-3-4-12(22-17)9-25-18-15(20)6-11(7-16(18)21)13-8-14(13)19(23)24/h3-7,10,13-14H,8-9H2,1-2H3,(H,23,24).
What are the key properties of 2-[3,5-difluoro-4-[(6-propan-2-ylsulfanyl-2-pyridinyl)methoxy]phenyl]cyclopropane-1-carboxylic acid?
2-[3,5-difluoro-4-[(6-propan-2-ylsulfanyl-2-pyridinyl)methoxy]phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 379.43 g/mol, XLogP of 4.63, 7 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-[(6-propan-2-ylsulfanyl-2-pyridinyl)methoxy]phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 74222618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).