4-[[4-[2-(cyclobutylmethoxy)-3-pyridinyl]-2,6-difluorophenyl]methylamino]butanoic acid

C21H24F2N2O3 — CID 150786428

IUPAC4-[[4-[2-(cyclobutylmethoxy)-3-pyridinyl]-2,6-difluorophenyl]methylamino]butanoic acid
SMILESO=C(O)CCCNCc1c(F)cc(-c2cccnc2OCC2CCC2)cc1F
InChIInChI=1S/C21H24F2N2O3/c22-18-10-15(11-19(23)17(18)12-24-8-3-7-20(26)27)16-6-2-9-25-21(16)28-13-14-4-1-5-14/h2,6,9-11,14,24H,1,3-5,7-8,12-13H2,(H,26,27)
InChIKeyKCYHRVUJBQLCJO-UHFFFAOYSA-N
MW390.43 g/mol
LogP4.16
Rot. Bonds10

About 4-[[4-[2-(cyclobutylmethoxy)-3-pyridinyl]-2,6-difluorophenyl]methylamino]butanoic acid

4-[[4-[2-(cyclobutylmethoxy)-3-pyridinyl]-2,6-difluorophenyl]methylamino]butanoic acid (PubChem CID 150786428) has the molecular formula C21H24F2N2O3 and a molecular weight of 390.43 g/mol. Its IUPAC name is 4-[[4-[2-(cyclobutylmethoxy)-3-pyridinyl]-2,6-difluorophenyl]methylamino]butanoic acid.

Molecular Properties

Compound Name4-[[4-[2-(cyclobutylmethoxy)-3-pyridinyl]-2,6-difluorophenyl]methylamino]butanoic acid
PubChem CID150786428
Molecular FormulaC21H24F2N2O3
Molecular Weight390.43 g/mol
Exact Mass390.18
IUPAC Name4-[[4-[2-(cyclobutylmethoxy)-3-pyridinyl]-2,6-difluorophenyl]methylamino]butanoic acid
SMILESO=C(O)CCCNCc1c(F)cc(-c2cccnc2OCC2CCC2)cc1F
InChIInChI=1S/C21H24F2N2O3/c22-18-10-15(11-19(23)17(18)12-24-8-3-7-20(26)27)16-6-2-9-25-21(16)28-13-14-4-1-5-14/h2,6,9-11,14,24H,1,3-5,7-8,12-13H2,(H,26,27)
InChIKeyKCYHRVUJBQLCJO-UHFFFAOYSA-N
XLogP4.16
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.43
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 4-[[4-[2-(cyclobutylmethoxy)-3-pyridinyl]-2,6-difluorophenyl]methylamino]butanoic acid?
The IUPAC name of 4-[[4-[2-(cyclobutylmethoxy)-3-pyridinyl]-2,6-difluorophenyl]methylamino]butanoic acid (CID 150786428) is 4-[[4-[2-(cyclobutylmethoxy)-3-pyridinyl]-2,6-difluorophenyl]methylamino]butanoic acid.
What is the SMILES notation for 4-[[4-[2-(cyclobutylmethoxy)-3-pyridinyl]-2,6-difluorophenyl]methylamino]butanoic acid?
The canonical SMILES for 4-[[4-[2-(cyclobutylmethoxy)-3-pyridinyl]-2,6-difluorophenyl]methylamino]butanoic acid is O=C(O)CCCNCc1c(F)cc(-c2cccnc2OCC2CCC2)cc1F.
What is the InChIKey of 4-[[4-[2-(cyclobutylmethoxy)-3-pyridinyl]-2,6-difluorophenyl]methylamino]butanoic acid?
The InChIKey is KCYHRVUJBQLCJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F2N2O3/c22-18-10-15(11-19(23)17(18)12-24-8-3-7-20(26)27)16-6-2-9-25-21(16)28-13-14-4-1-5-14/h2,6,9-11,14,24H,1,3-5,7-8,12-13H2,(H,26,27).
What are the key properties of 4-[[4-[2-(cyclobutylmethoxy)-3-pyridinyl]-2,6-difluorophenyl]methylamino]butanoic acid?
4-[[4-[2-(cyclobutylmethoxy)-3-pyridinyl]-2,6-difluorophenyl]methylamino]butanoic acid has a molecular weight of 390.43 g/mol, XLogP of 4.16, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[2-(cyclobutylmethoxy)-3-pyridinyl]-2,6-difluorophenyl]methylamino]butanoic acid is sourced from PubChem (CID 150786428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).