5-[2,6-difluoro-4-(2-propylsulfanyl-3-pyridinyl)phenyl]pentanoic acid

C19H21F2NO2S — CID 121447257

IUPAC5-[2,6-difluoro-4-(2-propylsulfanyl-3-pyridinyl)phenyl]pentanoic acid
SMILESCCCSc1ncccc1-c1cc(F)c(CCCCC(=O)O)c(F)c1
InChIInChI=1S/C19H21F2NO2S/c1-2-10-25-19-14(7-5-9-22-19)13-11-16(20)15(17(21)12-13)6-3-4-8-18(23)24/h5,7,9,11-12H,2-4,6,8,10H2,1H3,(H,23,24)
InChIKeyOLNCIOSKRZTRAF-UHFFFAOYSA-N
MW365.45 g/mol
LogP5.33
Rot. Bonds9

About 5-[2,6-difluoro-4-(2-propylsulfanyl-3-pyridinyl)phenyl]pentanoic acid

5-[2,6-difluoro-4-(2-propylsulfanyl-3-pyridinyl)phenyl]pentanoic acid (PubChem CID 121447257) has the molecular formula C19H21F2NO2S and a molecular weight of 365.45 g/mol. Its IUPAC name is 5-[2,6-difluoro-4-(2-propylsulfanyl-3-pyridinyl)phenyl]pentanoic acid.

Molecular Properties

Compound Name5-[2,6-difluoro-4-(2-propylsulfanyl-3-pyridinyl)phenyl]pentanoic acid
PubChem CID121447257
Molecular FormulaC19H21F2NO2S
Molecular Weight365.45 g/mol
Exact Mass365.13
IUPAC Name5-[2,6-difluoro-4-(2-propylsulfanyl-3-pyridinyl)phenyl]pentanoic acid
SMILESCCCSc1ncccc1-c1cc(F)c(CCCCC(=O)O)c(F)c1
InChIInChI=1S/C19H21F2NO2S/c1-2-10-25-19-14(7-5-9-22-19)13-11-16(20)15(17(21)12-13)6-3-4-8-18(23)24/h5,7,9,11-12H,2-4,6,8,10H2,1H3,(H,23,24)
InChIKeyOLNCIOSKRZTRAF-UHFFFAOYSA-N
XLogP5.33
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.45
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[2,6-difluoro-4-(2-propylsulfanyl-3-pyridinyl)phenyl]pentanoic acid?
The IUPAC name of 5-[2,6-difluoro-4-(2-propylsulfanyl-3-pyridinyl)phenyl]pentanoic acid (CID 121447257) is 5-[2,6-difluoro-4-(2-propylsulfanyl-3-pyridinyl)phenyl]pentanoic acid.
What is the SMILES notation for 5-[2,6-difluoro-4-(2-propylsulfanyl-3-pyridinyl)phenyl]pentanoic acid?
The canonical SMILES for 5-[2,6-difluoro-4-(2-propylsulfanyl-3-pyridinyl)phenyl]pentanoic acid is CCCSc1ncccc1-c1cc(F)c(CCCCC(=O)O)c(F)c1.
What is the InChIKey of 5-[2,6-difluoro-4-(2-propylsulfanyl-3-pyridinyl)phenyl]pentanoic acid?
The InChIKey is OLNCIOSKRZTRAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F2NO2S/c1-2-10-25-19-14(7-5-9-22-19)13-11-16(20)15(17(21)12-13)6-3-4-8-18(23)24/h5,7,9,11-12H,2-4,6,8,10H2,1H3,(H,23,24).
What are the key properties of 5-[2,6-difluoro-4-(2-propylsulfanyl-3-pyridinyl)phenyl]pentanoic acid?
5-[2,6-difluoro-4-(2-propylsulfanyl-3-pyridinyl)phenyl]pentanoic acid has a molecular weight of 365.45 g/mol, XLogP of 5.33, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2,6-difluoro-4-(2-propylsulfanyl-3-pyridinyl)phenyl]pentanoic acid is sourced from PubChem (CID 121447257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).