4-[[4-(2,5-difluorophenyl)-6-(3-hydroxyphenyl)-2-pyridinyl]amino]butanoic acid

C21H18F2N2O3 — CID 134092149

IUPAC4-[[4-(2,5-difluorophenyl)-6-(3-hydroxyphenyl)-2-pyridinyl]amino]butanoic acid
SMILESO=C(O)CCCNc1cc(-c2cc(F)ccc2F)cc(-c2cccc(O)c2)n1
InChIInChI=1S/C21H18F2N2O3/c22-15-6-7-18(23)17(12-15)14-10-19(13-3-1-4-16(26)9-13)25-20(11-14)24-8-2-5-21(27)28/h1,3-4,6-7,9-12,26H,2,5,8H2,(H,24,25)(H,27,28)
InChIKeyOTMMDGNTMXLLDG-UHFFFAOYSA-N
MW384.38 g/mol
LogP4.68
Rot. Bonds7

About 4-[[4-(2,5-difluorophenyl)-6-(3-hydroxyphenyl)-2-pyridinyl]amino]butanoic acid

4-[[4-(2,5-difluorophenyl)-6-(3-hydroxyphenyl)-2-pyridinyl]amino]butanoic acid (PubChem CID 134092149) has the molecular formula C21H18F2N2O3 and a molecular weight of 384.38 g/mol. Its IUPAC name is 4-[[4-(2,5-difluorophenyl)-6-(3-hydroxyphenyl)-2-pyridinyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[4-(2,5-difluorophenyl)-6-(3-hydroxyphenyl)-2-pyridinyl]amino]butanoic acid
PubChem CID134092149
Molecular FormulaC21H18F2N2O3
Molecular Weight384.38 g/mol
Exact Mass384.13
IUPAC Name4-[[4-(2,5-difluorophenyl)-6-(3-hydroxyphenyl)-2-pyridinyl]amino]butanoic acid
SMILESO=C(O)CCCNc1cc(-c2cc(F)ccc2F)cc(-c2cccc(O)c2)n1
InChIInChI=1S/C21H18F2N2O3/c22-15-6-7-18(23)17(12-15)14-10-19(13-3-1-4-16(26)9-13)25-20(11-14)24-8-2-5-21(27)28/h1,3-4,6-7,9-12,26H,2,5,8H2,(H,24,25)(H,27,28)
InChIKeyOTMMDGNTMXLLDG-UHFFFAOYSA-N
XLogP4.68
TPSA82.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.38
LogP ≤ 54.68
H-Bond Donors ≤ 53
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-(2,5-difluorophenyl)-6-(3-hydroxyphenyl)-2-pyridinyl]amino]butanoic acid?
The IUPAC name of 4-[[4-(2,5-difluorophenyl)-6-(3-hydroxyphenyl)-2-pyridinyl]amino]butanoic acid (CID 134092149) is 4-[[4-(2,5-difluorophenyl)-6-(3-hydroxyphenyl)-2-pyridinyl]amino]butanoic acid.
What is the SMILES notation for 4-[[4-(2,5-difluorophenyl)-6-(3-hydroxyphenyl)-2-pyridinyl]amino]butanoic acid?
The canonical SMILES for 4-[[4-(2,5-difluorophenyl)-6-(3-hydroxyphenyl)-2-pyridinyl]amino]butanoic acid is O=C(O)CCCNc1cc(-c2cc(F)ccc2F)cc(-c2cccc(O)c2)n1.
What is the InChIKey of 4-[[4-(2,5-difluorophenyl)-6-(3-hydroxyphenyl)-2-pyridinyl]amino]butanoic acid?
The InChIKey is OTMMDGNTMXLLDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F2N2O3/c22-15-6-7-18(23)17(12-15)14-10-19(13-3-1-4-16(26)9-13)25-20(11-14)24-8-2-5-21(27)28/h1,3-4,6-7,9-12,26H,2,5,8H2,(H,24,25)(H,27,28).
What are the key properties of 4-[[4-(2,5-difluorophenyl)-6-(3-hydroxyphenyl)-2-pyridinyl]amino]butanoic acid?
4-[[4-(2,5-difluorophenyl)-6-(3-hydroxyphenyl)-2-pyridinyl]amino]butanoic acid has a molecular weight of 384.38 g/mol, XLogP of 4.68, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(2,5-difluorophenyl)-6-(3-hydroxyphenyl)-2-pyridinyl]amino]butanoic acid is sourced from PubChem (CID 134092149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).