(2R)-2-[[6-[3-[3-(aminomethyl)phenyl]-5-[(E)-2-carboxyethenyl]phenoxy]-3,5-difluoro-2-pyridinyl]oxy]butanoic acid

C25H22F2N2O6 — CID 69496339

IUPAC(2R)-2-[[6-[3-[3-(aminomethyl)phenyl]-5-[(E)-2-carboxyethenyl]phenoxy]-3,5-difluoro-2-pyridinyl]oxy]butanoic acid
SMILESCC[C@@H](Oc1nc(Oc2cc(/C=C/C(=O)O)cc(-c3cccc(CN)c3)c2)c(F)cc1F)C(=O)O
InChIInChI=1S/C25H22F2N2O6/c1-2-21(25(32)33)35-24-20(27)12-19(26)23(29-24)34-18-10-14(6-7-22(30)31)8-17(11-18)16-5-3-4-15(9-16)13-28/h3-12,21H,2,13,28H2,1H3,(H,30,31)(H,32,33)/b7-6+/t21-/m1/s1
InChIKeyHVAHTTBXEGRLHE-IRUYWQDXSA-N
MW484.46 g/mol
LogP4.62
Rot. Bonds10

About (2R)-2-[[6-[3-[3-(aminomethyl)phenyl]-5-[(E)-2-carboxyethenyl]phenoxy]-3,5-difluoro-2-pyridinyl]oxy]butanoic acid

(2R)-2-[[6-[3-[3-(aminomethyl)phenyl]-5-[(E)-2-carboxyethenyl]phenoxy]-3,5-difluoro-2-pyridinyl]oxy]butanoic acid (PubChem CID 69496339) has the molecular formula C25H22F2N2O6 and a molecular weight of 484.46 g/mol. Its IUPAC name is (2R)-2-[[6-[3-[3-(aminomethyl)phenyl]-5-[(E)-2-carboxyethenyl]phenoxy]-3,5-difluoro-2-pyridinyl]oxy]butanoic acid.

Molecular Properties

Compound Name(2R)-2-[[6-[3-[3-(aminomethyl)phenyl]-5-[(E)-2-carboxyethenyl]phenoxy]-3,5-difluoro-2-pyridinyl]oxy]butanoic acid
PubChem CID69496339
Molecular FormulaC25H22F2N2O6
Molecular Weight484.46 g/mol
Exact Mass484.14
IUPAC Name(2R)-2-[[6-[3-[3-(aminomethyl)phenyl]-5-[(E)-2-carboxyethenyl]phenoxy]-3,5-difluoro-2-pyridinyl]oxy]butanoic acid
SMILESCC[C@@H](Oc1nc(Oc2cc(/C=C/C(=O)O)cc(-c3cccc(CN)c3)c2)c(F)cc1F)C(=O)O
InChIInChI=1S/C25H22F2N2O6/c1-2-21(25(32)33)35-24-20(27)12-19(26)23(29-24)34-18-10-14(6-7-22(30)31)8-17(11-18)16-5-3-4-15(9-16)13-28/h3-12,21H,2,13,28H2,1H3,(H,30,31)(H,32,33)/b7-6+/t21-/m1/s1
InChIKeyHVAHTTBXEGRLHE-IRUYWQDXSA-N
XLogP4.62
TPSA131.97 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.46
LogP ≤ 54.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (2R)-2-[[6-[3-[3-(aminomethyl)phenyl]-5-[(E)-2-carboxyethenyl]phenoxy]-3,5-difluoro-2-pyridinyl]oxy]butanoic 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 (2R)-2-[[6-[3-[3-(aminomethyl)phenyl]-5-[(E)-2-carboxyethenyl]phenoxy]-3,5-difluoro-2-pyridinyl]oxy]butanoic acid?
The IUPAC name of (2R)-2-[[6-[3-[3-(aminomethyl)phenyl]-5-[(E)-2-carboxyethenyl]phenoxy]-3,5-difluoro-2-pyridinyl]oxy]butanoic acid (CID 69496339) is (2R)-2-[[6-[3-[3-(aminomethyl)phenyl]-5-[(E)-2-carboxyethenyl]phenoxy]-3,5-difluoro-2-pyridinyl]oxy]butanoic acid.
What is the SMILES notation for (2R)-2-[[6-[3-[3-(aminomethyl)phenyl]-5-[(E)-2-carboxyethenyl]phenoxy]-3,5-difluoro-2-pyridinyl]oxy]butanoic acid?
The canonical SMILES for (2R)-2-[[6-[3-[3-(aminomethyl)phenyl]-5-[(E)-2-carboxyethenyl]phenoxy]-3,5-difluoro-2-pyridinyl]oxy]butanoic acid is CC[C@@H](Oc1nc(Oc2cc(/C=C/C(=O)O)cc(-c3cccc(CN)c3)c2)c(F)cc1F)C(=O)O.
What is the InChIKey of (2R)-2-[[6-[3-[3-(aminomethyl)phenyl]-5-[(E)-2-carboxyethenyl]phenoxy]-3,5-difluoro-2-pyridinyl]oxy]butanoic acid?
The InChIKey is HVAHTTBXEGRLHE-IRUYWQDXSA-N. The full InChI is InChI=1S/C25H22F2N2O6/c1-2-21(25(32)33)35-24-20(27)12-19(26)23(29-24)34-18-10-14(6-7-22(30)31)8-17(11-18)16-5-3-4-15(9-16)13-28/h3-12,21H,2,13,28H2,1H3,(H,30,31)(H,32,33)/b7-6+/t21-/m1/s1.
What are the key properties of (2R)-2-[[6-[3-[3-(aminomethyl)phenyl]-5-[(E)-2-carboxyethenyl]phenoxy]-3,5-difluoro-2-pyridinyl]oxy]butanoic acid?
(2R)-2-[[6-[3-[3-(aminomethyl)phenyl]-5-[(E)-2-carboxyethenyl]phenoxy]-3,5-difluoro-2-pyridinyl]oxy]butanoic acid has a molecular weight of 484.46 g/mol, XLogP of 4.62, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[6-[3-[3-(aminomethyl)phenyl]-5-[(E)-2-carboxyethenyl]phenoxy]-3,5-difluoro-2-pyridinyl]oxy]butanoic acid is sourced from PubChem (CID 69496339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).