3-[4-[[2-[6-(1-cyanocyclopropyl)-3-pyridinyl]-5-fluorophenyl]methoxy]phenyl]propanoic acid

C25H21FN2O3 — CID 118326546

IUPAC3-[4-[[2-[6-(1-cyanocyclopropyl)-3-pyridinyl]-5-fluorophenyl]methoxy]phenyl]propanoic acid
SMILESN#CC1(c2ccc(-c3ccc(F)cc3COc3ccc(CCC(=O)O)cc3)cn2)CC1
InChIInChI=1S/C25H21FN2O3/c26-20-5-8-22(18-4-9-23(28-14-18)25(16-27)11-12-25)19(13-20)15-31-21-6-1-17(2-7-21)3-10-24(29)30/h1-2,4-9,13-14H,3,10-12,15H2,(H,29,30)
InChIKeyVFOVOGCKWCAVIS-UHFFFAOYSA-N
MW416.45 g/mol
LogP5.04
Rot. Bonds8

About 3-[4-[[2-[6-(1-cyanocyclopropyl)-3-pyridinyl]-5-fluorophenyl]methoxy]phenyl]propanoic acid

3-[4-[[2-[6-(1-cyanocyclopropyl)-3-pyridinyl]-5-fluorophenyl]methoxy]phenyl]propanoic acid (PubChem CID 118326546) has the molecular formula C25H21FN2O3 and a molecular weight of 416.45 g/mol. Its IUPAC name is 3-[4-[[2-[6-(1-cyanocyclopropyl)-3-pyridinyl]-5-fluorophenyl]methoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[[2-[6-(1-cyanocyclopropyl)-3-pyridinyl]-5-fluorophenyl]methoxy]phenyl]propanoic acid
PubChem CID118326546
Molecular FormulaC25H21FN2O3
Molecular Weight416.45 g/mol
Exact Mass416.15
IUPAC Name3-[4-[[2-[6-(1-cyanocyclopropyl)-3-pyridinyl]-5-fluorophenyl]methoxy]phenyl]propanoic acid
SMILESN#CC1(c2ccc(-c3ccc(F)cc3COc3ccc(CCC(=O)O)cc3)cn2)CC1
InChIInChI=1S/C25H21FN2O3/c26-20-5-8-22(18-4-9-23(28-14-18)25(16-27)11-12-25)19(13-20)15-31-21-6-1-17(2-7-21)3-10-24(29)30/h1-2,4-9,13-14H,3,10-12,15H2,(H,29,30)
InChIKeyVFOVOGCKWCAVIS-UHFFFAOYSA-N
XLogP5.04
TPSA83.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.45
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[4-[[2-[6-(1-cyanocyclopropyl)-3-pyridinyl]-5-fluorophenyl]methoxy]phenyl]propanoic acid with MolForge

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Related Compounds

3-[4-[[2-[4-(1-cyanocyclopropyl)phenyl]-5-fluorophenyl]methoxy]phenyl]propanoic acid
CID 118326643
4-[4-[[2-(6-cyclopropyl-3-pyridinyl)-5-fluorophenyl]methoxy]phenyl]butanoic acid
CID 118326658
4-[4-[[2-[4-[(1R)-2,2-difluorocyclopropyl]phenyl]-5-fluorophenyl]methoxy]phenyl]butanoic acid
CID 118326571
ethyl 4-[5-[[2-[4-(1-cyanocyclopropyl)phenyl]-5-fluorophenyl]methoxy]-2-pyridinyl]butanoate
CID 118326639
ethyl 3-[4-[[5-fluoro-2-[6-(oxetan-3-yl)-3-pyridinyl]phenyl]methoxy]phenyl]propanoate
CID 118326577
3-[4-[(3-fluorophenyl)methoxy]phenyl]propanoic acid
CID 11300296
4-[4-[[2-(5-cyclopropylthiophen-2-yl)-5-fluorophenyl]methoxy]phenyl]butanoic acid
CID 118326562
3-[4-[[2-(4-fluoro-2-methylphenoxy)phenyl]methoxy]phenyl]propanoic acid
CID 166453420
4-[4-[[5-fluoro-2-(7-methylidene-5,6-dihydro-4H-1,3-benzothiazol-2-yl)phenyl]methoxy]phenyl]butanoic acid
CID 118326504
4-[4-[(5-fluoro-2-methylphenyl)methoxy]phenyl]butan-2-one
CID 105371732
3-[4-[(4-phenylphenyl)methoxy]phenyl]propanoic acid
CID 51349860
3-[2-(4-cyanopiperidin-4-yl)-4-fluorophenyl]propanoic acid;hydrochloride
CID 67111165

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[2-[6-(1-cyanocyclopropyl)-3-pyridinyl]-5-fluorophenyl]methoxy]phenyl]propanoic acid?
The IUPAC name of 3-[4-[[2-[6-(1-cyanocyclopropyl)-3-pyridinyl]-5-fluorophenyl]methoxy]phenyl]propanoic acid (CID 118326546) is 3-[4-[[2-[6-(1-cyanocyclopropyl)-3-pyridinyl]-5-fluorophenyl]methoxy]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[[2-[6-(1-cyanocyclopropyl)-3-pyridinyl]-5-fluorophenyl]methoxy]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[[2-[6-(1-cyanocyclopropyl)-3-pyridinyl]-5-fluorophenyl]methoxy]phenyl]propanoic acid is N#CC1(c2ccc(-c3ccc(F)cc3COc3ccc(CCC(=O)O)cc3)cn2)CC1.
What is the InChIKey of 3-[4-[[2-[6-(1-cyanocyclopropyl)-3-pyridinyl]-5-fluorophenyl]methoxy]phenyl]propanoic acid?
The InChIKey is VFOVOGCKWCAVIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN2O3/c26-20-5-8-22(18-4-9-23(28-14-18)25(16-27)11-12-25)19(13-20)15-31-21-6-1-17(2-7-21)3-10-24(29)30/h1-2,4-9,13-14H,3,10-12,15H2,(H,29,30).
What are the key properties of 3-[4-[[2-[6-(1-cyanocyclopropyl)-3-pyridinyl]-5-fluorophenyl]methoxy]phenyl]propanoic acid?
3-[4-[[2-[6-(1-cyanocyclopropyl)-3-pyridinyl]-5-fluorophenyl]methoxy]phenyl]propanoic acid has a molecular weight of 416.45 g/mol, XLogP of 5.04, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[2-[6-(1-cyanocyclopropyl)-3-pyridinyl]-5-fluorophenyl]methoxy]phenyl]propanoic acid is sourced from PubChem (CID 118326546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).