3-[3,5-difluoro-4-[[2-(5-fluoro-6-methoxy-3-pyridinyl)cyclopenten-1-yl]methoxy]phenyl]propanoic acid

C21H20F3NO4 — CID 162702535

IUPAC3-[3,5-difluoro-4-[[2-(5-fluoro-6-methoxy-3-pyridinyl)cyclopenten-1-yl]methoxy]phenyl]propanoic acid
SMILESCOc1ncc(C2=C(COc3c(F)cc(CCC(=O)O)cc3F)CCC2)cc1F
InChIInChI=1S/C21H20F3NO4/c1-28-21-18(24)9-14(10-25-21)15-4-2-3-13(15)11-29-20-16(22)7-12(8-17(20)23)5-6-19(26)27/h7-10H,2-6,11H2,1H3,(H,26,27)
InChIKeyXFNKFYAVMPBMKQ-UHFFFAOYSA-N
MW407.39 g/mol
LogP4.54
Rot. Bonds8

About 3-[3,5-difluoro-4-[[2-(5-fluoro-6-methoxy-3-pyridinyl)cyclopenten-1-yl]methoxy]phenyl]propanoic acid

3-[3,5-difluoro-4-[[2-(5-fluoro-6-methoxy-3-pyridinyl)cyclopenten-1-yl]methoxy]phenyl]propanoic acid (PubChem CID 162702535) has the molecular formula C21H20F3NO4 and a molecular weight of 407.39 g/mol. Its IUPAC name is 3-[3,5-difluoro-4-[[2-(5-fluoro-6-methoxy-3-pyridinyl)cyclopenten-1-yl]methoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3,5-difluoro-4-[[2-(5-fluoro-6-methoxy-3-pyridinyl)cyclopenten-1-yl]methoxy]phenyl]propanoic acid
PubChem CID162702535
Molecular FormulaC21H20F3NO4
Molecular Weight407.39 g/mol
Exact Mass407.13
IUPAC Name3-[3,5-difluoro-4-[[2-(5-fluoro-6-methoxy-3-pyridinyl)cyclopenten-1-yl]methoxy]phenyl]propanoic acid
SMILESCOc1ncc(C2=C(COc3c(F)cc(CCC(=O)O)cc3F)CCC2)cc1F
InChIInChI=1S/C21H20F3NO4/c1-28-21-18(24)9-14(10-25-21)15-4-2-3-13(15)11-29-20-16(22)7-12(8-17(20)23)5-6-19(26)27/h7-10H,2-6,11H2,1H3,(H,26,27)
InChIKeyXFNKFYAVMPBMKQ-UHFFFAOYSA-N
XLogP4.54
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.39
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[3,5-difluoro-4-[[2-(5-fluoro-6-methoxy-3-pyridinyl)cyclopenten-1-yl]methoxy]phenyl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[3,5-difluoro-4-[[2-(5-fluoro-6-methoxy-3-pyridinyl)cyclopenten-1-yl]methoxy]phenyl]propanoic acid?
The IUPAC name of 3-[3,5-difluoro-4-[[2-(5-fluoro-6-methoxy-3-pyridinyl)cyclopenten-1-yl]methoxy]phenyl]propanoic acid (CID 162702535) is 3-[3,5-difluoro-4-[[2-(5-fluoro-6-methoxy-3-pyridinyl)cyclopenten-1-yl]methoxy]phenyl]propanoic acid.
What is the SMILES notation for 3-[3,5-difluoro-4-[[2-(5-fluoro-6-methoxy-3-pyridinyl)cyclopenten-1-yl]methoxy]phenyl]propanoic acid?
The canonical SMILES for 3-[3,5-difluoro-4-[[2-(5-fluoro-6-methoxy-3-pyridinyl)cyclopenten-1-yl]methoxy]phenyl]propanoic acid is COc1ncc(C2=C(COc3c(F)cc(CCC(=O)O)cc3F)CCC2)cc1F.
What is the InChIKey of 3-[3,5-difluoro-4-[[2-(5-fluoro-6-methoxy-3-pyridinyl)cyclopenten-1-yl]methoxy]phenyl]propanoic acid?
The InChIKey is XFNKFYAVMPBMKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3NO4/c1-28-21-18(24)9-14(10-25-21)15-4-2-3-13(15)11-29-20-16(22)7-12(8-17(20)23)5-6-19(26)27/h7-10H,2-6,11H2,1H3,(H,26,27).
What are the key properties of 3-[3,5-difluoro-4-[[2-(5-fluoro-6-methoxy-3-pyridinyl)cyclopenten-1-yl]methoxy]phenyl]propanoic acid?
3-[3,5-difluoro-4-[[2-(5-fluoro-6-methoxy-3-pyridinyl)cyclopenten-1-yl]methoxy]phenyl]propanoic acid has a molecular weight of 407.39 g/mol, XLogP of 4.54, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-difluoro-4-[[2-(5-fluoro-6-methoxy-3-pyridinyl)cyclopenten-1-yl]methoxy]phenyl]propanoic acid is sourced from PubChem (CID 162702535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).