5-[4-[2-(cyclobutylmethoxy)-3-pyridinyl]-2,6-difluorophenyl]pentanoic acid

C21H23F2NO3 — CID 121447332

IUPAC5-[4-[2-(cyclobutylmethoxy)-3-pyridinyl]-2,6-difluorophenyl]pentanoic acid
SMILESO=C(O)CCCCc1c(F)cc(-c2cccnc2OCC2CCC2)cc1F
InChIInChI=1S/C21H23F2NO3/c22-18-11-15(12-19(23)17(18)7-1-2-9-20(25)26)16-8-4-10-24-21(16)27-13-14-5-3-6-14/h4,8,10-12,14H,1-3,5-7,9,13H2,(H,25,26)
InChIKeyALLLNYGMFKNLRA-UHFFFAOYSA-N
MW375.42 g/mol
LogP5.00
Rot. Bonds9

About 5-[4-[2-(cyclobutylmethoxy)-3-pyridinyl]-2,6-difluorophenyl]pentanoic acid

5-[4-[2-(cyclobutylmethoxy)-3-pyridinyl]-2,6-difluorophenyl]pentanoic acid (PubChem CID 121447332) has the molecular formula C21H23F2NO3 and a molecular weight of 375.42 g/mol. Its IUPAC name is 5-[4-[2-(cyclobutylmethoxy)-3-pyridinyl]-2,6-difluorophenyl]pentanoic acid.

Molecular Properties

Compound Name5-[4-[2-(cyclobutylmethoxy)-3-pyridinyl]-2,6-difluorophenyl]pentanoic acid
PubChem CID121447332
Molecular FormulaC21H23F2NO3
Molecular Weight375.42 g/mol
Exact Mass375.16
IUPAC Name5-[4-[2-(cyclobutylmethoxy)-3-pyridinyl]-2,6-difluorophenyl]pentanoic acid
SMILESO=C(O)CCCCc1c(F)cc(-c2cccnc2OCC2CCC2)cc1F
InChIInChI=1S/C21H23F2NO3/c22-18-11-15(12-19(23)17(18)7-1-2-9-20(25)26)16-8-4-10-24-21(16)27-13-14-5-3-6-14/h4,8,10-12,14H,1-3,5-7,9,13H2,(H,25,26)
InChIKeyALLLNYGMFKNLRA-UHFFFAOYSA-N
XLogP5.00
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.42
LogP ≤ 55.00
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-[4-[2-(cyclobutylmethoxy)-3-pyridinyl]-2,6-difluorophenyl]pentanoic acid?
The IUPAC name of 5-[4-[2-(cyclobutylmethoxy)-3-pyridinyl]-2,6-difluorophenyl]pentanoic acid (CID 121447332) is 5-[4-[2-(cyclobutylmethoxy)-3-pyridinyl]-2,6-difluorophenyl]pentanoic acid.
What is the SMILES notation for 5-[4-[2-(cyclobutylmethoxy)-3-pyridinyl]-2,6-difluorophenyl]pentanoic acid?
The canonical SMILES for 5-[4-[2-(cyclobutylmethoxy)-3-pyridinyl]-2,6-difluorophenyl]pentanoic acid is O=C(O)CCCCc1c(F)cc(-c2cccnc2OCC2CCC2)cc1F.
What is the InChIKey of 5-[4-[2-(cyclobutylmethoxy)-3-pyridinyl]-2,6-difluorophenyl]pentanoic acid?
The InChIKey is ALLLNYGMFKNLRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F2NO3/c22-18-11-15(12-19(23)17(18)7-1-2-9-20(25)26)16-8-4-10-24-21(16)27-13-14-5-3-6-14/h4,8,10-12,14H,1-3,5-7,9,13H2,(H,25,26).
What are the key properties of 5-[4-[2-(cyclobutylmethoxy)-3-pyridinyl]-2,6-difluorophenyl]pentanoic acid?
5-[4-[2-(cyclobutylmethoxy)-3-pyridinyl]-2,6-difluorophenyl]pentanoic acid has a molecular weight of 375.42 g/mol, XLogP of 5.00, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[2-(cyclobutylmethoxy)-3-pyridinyl]-2,6-difluorophenyl]pentanoic acid is sourced from PubChem (CID 121447332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).