5-[4-[6-(cyclopropylmethoxy)-2-pyridinyl]-2,6-difluoro-N-methylanilino]pentanoic acid

C21H24F2N2O3 — CID 121447005

IUPAC5-[4-[6-(cyclopropylmethoxy)-2-pyridinyl]-2,6-difluoro-N-methylanilino]pentanoic acid
SMILESCN(CCCCC(=O)O)c1c(F)cc(-c2cccc(OCC3CC3)n2)cc1F
InChIInChI=1S/C21H24F2N2O3/c1-25(10-3-2-7-20(26)27)21-16(22)11-15(12-17(21)23)18-5-4-6-19(24-18)28-13-14-8-9-14/h4-6,11-12,14H,2-3,7-10,13H2,1H3,(H,26,27)
InChIKeyQWMAUHRREYKPBP-UHFFFAOYSA-N
MW390.43 g/mol
LogP4.51
Rot. Bonds10

About 5-[4-[6-(cyclopropylmethoxy)-2-pyridinyl]-2,6-difluoro-N-methylanilino]pentanoic acid

5-[4-[6-(cyclopropylmethoxy)-2-pyridinyl]-2,6-difluoro-N-methylanilino]pentanoic acid (PubChem CID 121447005) has the molecular formula C21H24F2N2O3 and a molecular weight of 390.43 g/mol. Its IUPAC name is 5-[4-[6-(cyclopropylmethoxy)-2-pyridinyl]-2,6-difluoro-N-methylanilino]pentanoic acid.

Molecular Properties

Compound Name5-[4-[6-(cyclopropylmethoxy)-2-pyridinyl]-2,6-difluoro-N-methylanilino]pentanoic acid
PubChem CID121447005
Molecular FormulaC21H24F2N2O3
Molecular Weight390.43 g/mol
Exact Mass390.18
IUPAC Name5-[4-[6-(cyclopropylmethoxy)-2-pyridinyl]-2,6-difluoro-N-methylanilino]pentanoic acid
SMILESCN(CCCCC(=O)O)c1c(F)cc(-c2cccc(OCC3CC3)n2)cc1F
InChIInChI=1S/C21H24F2N2O3/c1-25(10-3-2-7-20(26)27)21-16(22)11-15(12-17(21)23)18-5-4-6-19(24-18)28-13-14-8-9-14/h4-6,11-12,14H,2-3,7-10,13H2,1H3,(H,26,27)
InChIKeyQWMAUHRREYKPBP-UHFFFAOYSA-N
XLogP4.51
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.43
LogP ≤ 54.51
H-Bond Donors ≤ 51
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 5-[4-[6-(cyclopropylmethoxy)-2-pyridinyl]-2,6-difluoro-N-methylanilino]pentanoic acid?
The IUPAC name of 5-[4-[6-(cyclopropylmethoxy)-2-pyridinyl]-2,6-difluoro-N-methylanilino]pentanoic acid (CID 121447005) is 5-[4-[6-(cyclopropylmethoxy)-2-pyridinyl]-2,6-difluoro-N-methylanilino]pentanoic acid.
What is the SMILES notation for 5-[4-[6-(cyclopropylmethoxy)-2-pyridinyl]-2,6-difluoro-N-methylanilino]pentanoic acid?
The canonical SMILES for 5-[4-[6-(cyclopropylmethoxy)-2-pyridinyl]-2,6-difluoro-N-methylanilino]pentanoic acid is CN(CCCCC(=O)O)c1c(F)cc(-c2cccc(OCC3CC3)n2)cc1F.
What is the InChIKey of 5-[4-[6-(cyclopropylmethoxy)-2-pyridinyl]-2,6-difluoro-N-methylanilino]pentanoic acid?
The InChIKey is QWMAUHRREYKPBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F2N2O3/c1-25(10-3-2-7-20(26)27)21-16(22)11-15(12-17(21)23)18-5-4-6-19(24-18)28-13-14-8-9-14/h4-6,11-12,14H,2-3,7-10,13H2,1H3,(H,26,27).
What are the key properties of 5-[4-[6-(cyclopropylmethoxy)-2-pyridinyl]-2,6-difluoro-N-methylanilino]pentanoic acid?
5-[4-[6-(cyclopropylmethoxy)-2-pyridinyl]-2,6-difluoro-N-methylanilino]pentanoic acid has a molecular weight of 390.43 g/mol, XLogP of 4.51, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[6-(cyclopropylmethoxy)-2-pyridinyl]-2,6-difluoro-N-methylanilino]pentanoic acid is sourced from PubChem (CID 121447005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).