3-[4-[[2-(cyclopropylmethylsulfanyl)-3-pyridinyl]methoxy]-3,5-difluorophenyl]propanoic acid

C19H19F2NO3S — CID 74222363

IUPAC3-[4-[[2-(cyclopropylmethylsulfanyl)-3-pyridinyl]methoxy]-3,5-difluorophenyl]propanoic acid
SMILESO=C(O)CCc1cc(F)c(OCc2cccnc2SCC2CC2)c(F)c1
InChIInChI=1S/C19H19F2NO3S/c20-15-8-13(5-6-17(23)24)9-16(21)18(15)25-10-14-2-1-7-22-19(14)26-11-12-3-4-12/h1-2,7-9,12H,3-6,10-11H2,(H,23,24)
InChIKeyIETQPBPJTAEUER-UHFFFAOYSA-N
MW379.43 g/mol
LogP4.46
Rot. Bonds9

About 3-[4-[[2-(cyclopropylmethylsulfanyl)-3-pyridinyl]methoxy]-3,5-difluorophenyl]propanoic acid

3-[4-[[2-(cyclopropylmethylsulfanyl)-3-pyridinyl]methoxy]-3,5-difluorophenyl]propanoic acid (PubChem CID 74222363) has the molecular formula C19H19F2NO3S and a molecular weight of 379.43 g/mol. Its IUPAC name is 3-[4-[[2-(cyclopropylmethylsulfanyl)-3-pyridinyl]methoxy]-3,5-difluorophenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[[2-(cyclopropylmethylsulfanyl)-3-pyridinyl]methoxy]-3,5-difluorophenyl]propanoic acid
PubChem CID74222363
Molecular FormulaC19H19F2NO3S
Molecular Weight379.43 g/mol
Exact Mass379.11
IUPAC Name3-[4-[[2-(cyclopropylmethylsulfanyl)-3-pyridinyl]methoxy]-3,5-difluorophenyl]propanoic acid
SMILESO=C(O)CCc1cc(F)c(OCc2cccnc2SCC2CC2)c(F)c1
InChIInChI=1S/C19H19F2NO3S/c20-15-8-13(5-6-17(23)24)9-16(21)18(15)25-10-14-2-1-7-22-19(14)26-11-12-3-4-12/h1-2,7-9,12H,3-6,10-11H2,(H,23,24)
InChIKeyIETQPBPJTAEUER-UHFFFAOYSA-N
XLogP4.46
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.43
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[2-(cyclopropylmethylsulfanyl)-3-pyridinyl]methoxy]-3,5-difluorophenyl]propanoic acid?
The IUPAC name of 3-[4-[[2-(cyclopropylmethylsulfanyl)-3-pyridinyl]methoxy]-3,5-difluorophenyl]propanoic acid (CID 74222363) is 3-[4-[[2-(cyclopropylmethylsulfanyl)-3-pyridinyl]methoxy]-3,5-difluorophenyl]propanoic acid.
What is the SMILES notation for 3-[4-[[2-(cyclopropylmethylsulfanyl)-3-pyridinyl]methoxy]-3,5-difluorophenyl]propanoic acid?
The canonical SMILES for 3-[4-[[2-(cyclopropylmethylsulfanyl)-3-pyridinyl]methoxy]-3,5-difluorophenyl]propanoic acid is O=C(O)CCc1cc(F)c(OCc2cccnc2SCC2CC2)c(F)c1.
What is the InChIKey of 3-[4-[[2-(cyclopropylmethylsulfanyl)-3-pyridinyl]methoxy]-3,5-difluorophenyl]propanoic acid?
The InChIKey is IETQPBPJTAEUER-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F2NO3S/c20-15-8-13(5-6-17(23)24)9-16(21)18(15)25-10-14-2-1-7-22-19(14)26-11-12-3-4-12/h1-2,7-9,12H,3-6,10-11H2,(H,23,24).
What are the key properties of 3-[4-[[2-(cyclopropylmethylsulfanyl)-3-pyridinyl]methoxy]-3,5-difluorophenyl]propanoic acid?
3-[4-[[2-(cyclopropylmethylsulfanyl)-3-pyridinyl]methoxy]-3,5-difluorophenyl]propanoic acid has a molecular weight of 379.43 g/mol, XLogP of 4.46, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[2-(cyclopropylmethylsulfanyl)-3-pyridinyl]methoxy]-3,5-difluorophenyl]propanoic acid is sourced from PubChem (CID 74222363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).