5-[4-(5-chloro-6-cyclobutyloxy-2-pyridinyl)-2,6-difluorophenyl]hexanoic acid

C21H22ClF2NO3 — CID 121447195

IUPAC5-[4-(5-chloro-6-cyclobutyloxy-2-pyridinyl)-2,6-difluorophenyl]hexanoic acid
SMILESCC(CCCC(=O)O)c1c(F)cc(-c2ccc(Cl)c(OC3CCC3)n2)cc1F
InChIInChI=1S/C21H22ClF2NO3/c1-12(4-2-7-19(26)27)20-16(23)10-13(11-17(20)24)18-9-8-15(22)21(25-18)28-14-5-3-6-14/h8-12,14H,2-7H2,1H3,(H,26,27)
InChIKeyCWTTWSKPUWAAKZ-UHFFFAOYSA-N
MW409.86 g/mol
LogP5.97
Rot. Bonds8

About 5-[4-(5-chloro-6-cyclobutyloxy-2-pyridinyl)-2,6-difluorophenyl]hexanoic acid

5-[4-(5-chloro-6-cyclobutyloxy-2-pyridinyl)-2,6-difluorophenyl]hexanoic acid (PubChem CID 121447195) has the molecular formula C21H22ClF2NO3 and a molecular weight of 409.86 g/mol. Its IUPAC name is 5-[4-(5-chloro-6-cyclobutyloxy-2-pyridinyl)-2,6-difluorophenyl]hexanoic acid.

Molecular Properties

Compound Name5-[4-(5-chloro-6-cyclobutyloxy-2-pyridinyl)-2,6-difluorophenyl]hexanoic acid
PubChem CID121447195
Molecular FormulaC21H22ClF2NO3
Molecular Weight409.86 g/mol
Exact Mass409.13
IUPAC Name5-[4-(5-chloro-6-cyclobutyloxy-2-pyridinyl)-2,6-difluorophenyl]hexanoic acid
SMILESCC(CCCC(=O)O)c1c(F)cc(-c2ccc(Cl)c(OC3CCC3)n2)cc1F
InChIInChI=1S/C21H22ClF2NO3/c1-12(4-2-7-19(26)27)20-16(23)10-13(11-17(20)24)18-9-8-15(22)21(25-18)28-14-5-3-6-14/h8-12,14H,2-7H2,1H3,(H,26,27)
InChIKeyCWTTWSKPUWAAKZ-UHFFFAOYSA-N
XLogP5.97
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.86
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(5-chloro-6-cyclobutyloxy-2-pyridinyl)-2,6-difluorophenyl]hexanoic acid?
The IUPAC name of 5-[4-(5-chloro-6-cyclobutyloxy-2-pyridinyl)-2,6-difluorophenyl]hexanoic acid (CID 121447195) is 5-[4-(5-chloro-6-cyclobutyloxy-2-pyridinyl)-2,6-difluorophenyl]hexanoic acid.
What is the SMILES notation for 5-[4-(5-chloro-6-cyclobutyloxy-2-pyridinyl)-2,6-difluorophenyl]hexanoic acid?
The canonical SMILES for 5-[4-(5-chloro-6-cyclobutyloxy-2-pyridinyl)-2,6-difluorophenyl]hexanoic acid is CC(CCCC(=O)O)c1c(F)cc(-c2ccc(Cl)c(OC3CCC3)n2)cc1F.
What is the InChIKey of 5-[4-(5-chloro-6-cyclobutyloxy-2-pyridinyl)-2,6-difluorophenyl]hexanoic acid?
The InChIKey is CWTTWSKPUWAAKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClF2NO3/c1-12(4-2-7-19(26)27)20-16(23)10-13(11-17(20)24)18-9-8-15(22)21(25-18)28-14-5-3-6-14/h8-12,14H,2-7H2,1H3,(H,26,27).
What are the key properties of 5-[4-(5-chloro-6-cyclobutyloxy-2-pyridinyl)-2,6-difluorophenyl]hexanoic acid?
5-[4-(5-chloro-6-cyclobutyloxy-2-pyridinyl)-2,6-difluorophenyl]hexanoic acid has a molecular weight of 409.86 g/mol, XLogP of 5.97, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(5-chloro-6-cyclobutyloxy-2-pyridinyl)-2,6-difluorophenyl]hexanoic acid is sourced from PubChem (CID 121447195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).