2-[[6-[3-[3-(aminomethyl)phenyl]phenoxy]-3,5-difluoro-2-pyridinyl]oxy]-2-phenylpropanoic acid

C27H22F2N2O4 — CID 69496207

IUPAC2-[[6-[3-[3-(aminomethyl)phenyl]phenoxy]-3,5-difluoro-2-pyridinyl]oxy]-2-phenylpropanoic acid
SMILESCC(Oc1nc(Oc2cccc(-c3cccc(CN)c3)c2)c(F)cc1F)(C(=O)O)c1ccccc1
InChIInChI=1S/C27H22F2N2O4/c1-27(26(32)33,20-10-3-2-4-11-20)35-25-23(29)15-22(28)24(31-25)34-21-12-6-9-19(14-21)18-8-5-7-17(13-18)16-30/h2-15H,16,30H2,1H3,(H,32,33)
InChIKeyFIDWLPLXYIUNRV-UHFFFAOYSA-N
MW476.48 g/mol
LogP5.66
Rot. Bonds8

About 2-[[6-[3-[3-(aminomethyl)phenyl]phenoxy]-3,5-difluoro-2-pyridinyl]oxy]-2-phenylpropanoic acid

2-[[6-[3-[3-(aminomethyl)phenyl]phenoxy]-3,5-difluoro-2-pyridinyl]oxy]-2-phenylpropanoic acid (PubChem CID 69496207) has the molecular formula C27H22F2N2O4 and a molecular weight of 476.48 g/mol. Its IUPAC name is 2-[[6-[3-[3-(aminomethyl)phenyl]phenoxy]-3,5-difluoro-2-pyridinyl]oxy]-2-phenylpropanoic acid.

Molecular Properties

Compound Name2-[[6-[3-[3-(aminomethyl)phenyl]phenoxy]-3,5-difluoro-2-pyridinyl]oxy]-2-phenylpropanoic acid
PubChem CID69496207
Molecular FormulaC27H22F2N2O4
Molecular Weight476.48 g/mol
Exact Mass476.15
IUPAC Name2-[[6-[3-[3-(aminomethyl)phenyl]phenoxy]-3,5-difluoro-2-pyridinyl]oxy]-2-phenylpropanoic acid
SMILESCC(Oc1nc(Oc2cccc(-c3cccc(CN)c3)c2)c(F)cc1F)(C(=O)O)c1ccccc1
InChIInChI=1S/C27H22F2N2O4/c1-27(26(32)33,20-10-3-2-4-11-20)35-25-23(29)15-22(28)24(31-25)34-21-12-6-9-19(14-21)18-8-5-7-17(13-18)16-30/h2-15H,16,30H2,1H3,(H,32,33)
InChIKeyFIDWLPLXYIUNRV-UHFFFAOYSA-N
XLogP5.66
TPSA94.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.48
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[[6-[3-[3-(aminomethyl)phenyl]phenoxy]-3,5-difluoro-2-pyridinyl]oxy]-2-phenylpropanoic acid with MolForge

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Related Compounds

2-[[6-[3-[3-(aminomethyl)phenyl]phenoxy]-3,5-difluoro-2-pyridinyl]oxy]-3,3-dimethylbutanoic acid
CID 69496730
2-[[6-[3-[3-(aminomethyl)phenyl]phenoxy]-3,5-difluoro-2-pyridinyl]oxy]-3-methylbenzoic acid
CID 45485647
2-[[6-[3-[3-(aminomethyl)phenyl]phenoxy]-3,5-difluoro-2-pyridinyl]oxy]-5-(dimethylamino)benzoic acid
CID 69496811
(2R)-2-[[6-[3-[3-(aminomethyl)phenyl]-5-methylphenoxy]-3,5-difluoro-2-pyridinyl]oxy]-3,3-dimethylbutanoic acid
CID 69496717
1-[2-[[6-[3-[3-(aminomethyl)phenyl]phenoxy]-3,5-difluoro-2-pyridinyl]oxy]-4-(dimethylamino)phenyl]ethanone
CID 69496500
2-[[6-[3-[3-(aminomethyl)phenyl]phenoxy]-3,5-difluoro-2-pyridinyl]oxy]-2-(3-bromophenyl)acetic acid
CID 69496470
methyl 2-[[6-[3-[3-(aminomethyl)phenyl]phenoxy]-3,5-difluoro-2-pyridinyl]oxy]-4-(dimethylamino)benzoate
CID 69496267
3-[3-(aminomethyl)phenyl]-5-[[6-(1-carboxy-3-methylbutoxy)-3,5-difluoro-2-pyridinyl]oxy]benzoic acid
CID 69496712
2-[[6-[3-[3-(aminomethyl)phenyl]phenoxy]-5-cyano-3-fluoro-2-pyridinyl]oxy]butanoic acid
CID 69496831
2-[[6-[3-[3-(aminomethyl)phenyl]-5-chlorophenoxy]-3,5-difluoro-2-pyridinyl]oxy]-3-methylbutanoic acid
CID 69496555
3-[[6-[3-[3-(aminomethyl)phenyl]-5-methylphenoxy]-3,5-difluoro-2-pyridinyl]oxy]-5-methylthiophene-2-carboxylic acid
CID 69496734
2-[[6-[3-[3-(aminomethyl)phenyl]-5-methoxyphenoxy]-3,5-difluoro-2-pyridinyl]oxy]-4-methylbenzoic acid
CID 69496301

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[3-[3-(aminomethyl)phenyl]phenoxy]-3,5-difluoro-2-pyridinyl]oxy]-2-phenylpropanoic acid?
The IUPAC name of 2-[[6-[3-[3-(aminomethyl)phenyl]phenoxy]-3,5-difluoro-2-pyridinyl]oxy]-2-phenylpropanoic acid (CID 69496207) is 2-[[6-[3-[3-(aminomethyl)phenyl]phenoxy]-3,5-difluoro-2-pyridinyl]oxy]-2-phenylpropanoic acid.
What is the SMILES notation for 2-[[6-[3-[3-(aminomethyl)phenyl]phenoxy]-3,5-difluoro-2-pyridinyl]oxy]-2-phenylpropanoic acid?
The canonical SMILES for 2-[[6-[3-[3-(aminomethyl)phenyl]phenoxy]-3,5-difluoro-2-pyridinyl]oxy]-2-phenylpropanoic acid is CC(Oc1nc(Oc2cccc(-c3cccc(CN)c3)c2)c(F)cc1F)(C(=O)O)c1ccccc1.
What is the InChIKey of 2-[[6-[3-[3-(aminomethyl)phenyl]phenoxy]-3,5-difluoro-2-pyridinyl]oxy]-2-phenylpropanoic acid?
The InChIKey is FIDWLPLXYIUNRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F2N2O4/c1-27(26(32)33,20-10-3-2-4-11-20)35-25-23(29)15-22(28)24(31-25)34-21-12-6-9-19(14-21)18-8-5-7-17(13-18)16-30/h2-15H,16,30H2,1H3,(H,32,33).
What are the key properties of 2-[[6-[3-[3-(aminomethyl)phenyl]phenoxy]-3,5-difluoro-2-pyridinyl]oxy]-2-phenylpropanoic acid?
2-[[6-[3-[3-(aminomethyl)phenyl]phenoxy]-3,5-difluoro-2-pyridinyl]oxy]-2-phenylpropanoic acid has a molecular weight of 476.48 g/mol, XLogP of 5.66, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[3-[3-(aminomethyl)phenyl]phenoxy]-3,5-difluoro-2-pyridinyl]oxy]-2-phenylpropanoic acid is sourced from PubChem (CID 69496207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).