5-[4-[2-(cyclopropylmethoxy)-3-pyridinyl]-2,6-difluorophenyl]hexanoic acid

C21H23F2NO3 — CID 121447061

IUPAC5-[4-[2-(cyclopropylmethoxy)-3-pyridinyl]-2,6-difluorophenyl]hexanoic acid
SMILESCC(CCCC(=O)O)c1c(F)cc(-c2cccnc2OCC2CC2)cc1F
InChIInChI=1S/C21H23F2NO3/c1-13(4-2-6-19(25)26)20-17(22)10-15(11-18(20)23)16-5-3-9-24-21(16)27-12-14-7-8-14/h3,5,9-11,13-14H,2,4,6-8,12H2,1H3,(H,25,26)
InChIKeyFZBFKMGPPOTXGB-UHFFFAOYSA-N
MW375.42 g/mol
LogP5.17
Rot. Bonds9

About 5-[4-[2-(cyclopropylmethoxy)-3-pyridinyl]-2,6-difluorophenyl]hexanoic acid

5-[4-[2-(cyclopropylmethoxy)-3-pyridinyl]-2,6-difluorophenyl]hexanoic acid (PubChem CID 121447061) has the molecular formula C21H23F2NO3 and a molecular weight of 375.42 g/mol. Its IUPAC name is 5-[4-[2-(cyclopropylmethoxy)-3-pyridinyl]-2,6-difluorophenyl]hexanoic acid.

Molecular Properties

Compound Name5-[4-[2-(cyclopropylmethoxy)-3-pyridinyl]-2,6-difluorophenyl]hexanoic acid
PubChem CID121447061
Molecular FormulaC21H23F2NO3
Molecular Weight375.42 g/mol
Exact Mass375.16
IUPAC Name5-[4-[2-(cyclopropylmethoxy)-3-pyridinyl]-2,6-difluorophenyl]hexanoic acid
SMILESCC(CCCC(=O)O)c1c(F)cc(-c2cccnc2OCC2CC2)cc1F
InChIInChI=1S/C21H23F2NO3/c1-13(4-2-6-19(25)26)20-17(22)10-15(11-18(20)23)16-5-3-9-24-21(16)27-12-14-7-8-14/h3,5,9-11,13-14H,2,4,6-8,12H2,1H3,(H,25,26)
InChIKeyFZBFKMGPPOTXGB-UHFFFAOYSA-N
XLogP5.17
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 ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[2-(cyclopropylmethoxy)-3-pyridinyl]-2,6-difluorophenyl]hexanoic acid?
The IUPAC name of 5-[4-[2-(cyclopropylmethoxy)-3-pyridinyl]-2,6-difluorophenyl]hexanoic acid (CID 121447061) is 5-[4-[2-(cyclopropylmethoxy)-3-pyridinyl]-2,6-difluorophenyl]hexanoic acid.
What is the SMILES notation for 5-[4-[2-(cyclopropylmethoxy)-3-pyridinyl]-2,6-difluorophenyl]hexanoic acid?
The canonical SMILES for 5-[4-[2-(cyclopropylmethoxy)-3-pyridinyl]-2,6-difluorophenyl]hexanoic acid is CC(CCCC(=O)O)c1c(F)cc(-c2cccnc2OCC2CC2)cc1F.
What is the InChIKey of 5-[4-[2-(cyclopropylmethoxy)-3-pyridinyl]-2,6-difluorophenyl]hexanoic acid?
The InChIKey is FZBFKMGPPOTXGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F2NO3/c1-13(4-2-6-19(25)26)20-17(22)10-15(11-18(20)23)16-5-3-9-24-21(16)27-12-14-7-8-14/h3,5,9-11,13-14H,2,4,6-8,12H2,1H3,(H,25,26).
What are the key properties of 5-[4-[2-(cyclopropylmethoxy)-3-pyridinyl]-2,6-difluorophenyl]hexanoic acid?
5-[4-[2-(cyclopropylmethoxy)-3-pyridinyl]-2,6-difluorophenyl]hexanoic acid has a molecular weight of 375.42 g/mol, XLogP of 5.17, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[2-(cyclopropylmethoxy)-3-pyridinyl]-2,6-difluorophenyl]hexanoic acid is sourced from PubChem (CID 121447061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).