2-[6-[3-[3-(aminomethyl)phenyl]-5-methylphenoxy]-2-pyridinyl]-4-fluorobenzoic acid;dihydrochloride

C26H23Cl2FN2O3 — CID 69496892

IUPAC2-[6-[3-[3-(aminomethyl)phenyl]-5-methylphenoxy]-2-pyridinyl]-4-fluorobenzoic acid;dihydrochloride
SMILESCc1cc(Oc2cccc(-c3cc(F)ccc3C(=O)O)n2)cc(-c2cccc(CN)c2)c1.Cl.Cl
InChIInChI=1S/C26H21FN2O3.2ClH/c1-16-10-19(18-5-2-4-17(12-18)15-28)13-21(11-16)32-25-7-3-6-24(29-25)23-14-20(27)8-9-22(23)26(30)31;;/h2-14H,15,28H2,1H3,(H,30,31);2*1H
InChIKeyLUSNCBDGTZPILW-UHFFFAOYSA-N
MW501.39 g/mol
LogP6.66
Rot. Bonds6

About 2-[6-[3-[3-(aminomethyl)phenyl]-5-methylphenoxy]-2-pyridinyl]-4-fluorobenzoic acid;dihydrochloride

2-[6-[3-[3-(aminomethyl)phenyl]-5-methylphenoxy]-2-pyridinyl]-4-fluorobenzoic acid;dihydrochloride (PubChem CID 69496892) has the molecular formula C26H23Cl2FN2O3 and a molecular weight of 501.39 g/mol. Its IUPAC name is 2-[6-[3-[3-(aminomethyl)phenyl]-5-methylphenoxy]-2-pyridinyl]-4-fluorobenzoic acid;dihydrochloride.

Molecular Properties

Compound Name2-[6-[3-[3-(aminomethyl)phenyl]-5-methylphenoxy]-2-pyridinyl]-4-fluorobenzoic acid;dihydrochloride
PubChem CID69496892
Molecular FormulaC26H23Cl2FN2O3
Molecular Weight501.39 g/mol
Exact Mass500.11
IUPAC Name2-[6-[3-[3-(aminomethyl)phenyl]-5-methylphenoxy]-2-pyridinyl]-4-fluorobenzoic acid;dihydrochloride
SMILESCc1cc(Oc2cccc(-c3cc(F)ccc3C(=O)O)n2)cc(-c2cccc(CN)c2)c1.Cl.Cl
InChIInChI=1S/C26H21FN2O3.2ClH/c1-16-10-19(18-5-2-4-17(12-18)15-28)13-21(11-16)32-25-7-3-6-24(29-25)23-14-20(27)8-9-22(23)26(30)31;;/h2-14H,15,28H2,1H3,(H,30,31);2*1H
InChIKeyLUSNCBDGTZPILW-UHFFFAOYSA-N
XLogP6.66
TPSA85.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.39
LogP ≤ 56.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[6-[3-[3-(aminomethyl)phenyl]-5-methylphenoxy]-2-pyridinyl]-4-fluorobenzoic acid;dihydrochloride with MolForge

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

Launch Full Analysis

Related Compounds

2-[6-[3-[3-(aminomethyl)phenyl]-5-methylphenoxy]-2-pyridinyl]-4-ethylbenzoic acid
CID 69496588
2-[6-[3-[3-(aminomethyl)phenyl]-5-methylphenoxy]-2-pyridinyl]-5-propylbenzoic acid;dihydrochloride
CID 69496405
2-[6-[3-[3-(aminomethyl)phenyl]-5-methylphenoxy]-2-pyridinyl]-5-(1-hydroxyethyl)benzoic acid
CID 69496372
2-[6-[3-[3-(aminomethyl)phenyl]-5-methylphenoxy]-2-pyridinyl]benzamide
CID 69496794
2-[3-[3-[3-(aminomethyl)phenyl]-5-methylphenoxy]-5-methylphenyl]benzoic acid
CID 69497026
1-[6-[3-[3-(aminomethyl)phenyl]-5-methylphenoxy]-2-pyridinyl]piperidine-2-carboxylic acid;dihydrochloride
CID 69496075
2-[[6-[3-[3-(aminomethyl)phenyl]phenoxy]-3,5-difluoro-4-methyl-2-pyridinyl]oxy]-4-fluorobenzoic acid
CID 69497137
methyl 2-[6-[3-[3-(aminomethyl)phenyl]-5-(methanesulfonamido)phenoxy]-2-pyridinyl]benzoate
CID 69497132
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
(2R)-2-[[6-[3-[3-(aminomethyl)phenyl]-5-methylphenoxy]-3,5-difluoro-2-pyridinyl]oxy]-3,3-dimethylbutanoic acid
CID 69496717
2-[[6-[3-[3-(aminomethyl)phenyl]phenoxy]-4-(benzylamino)-3,5-difluoro-2-pyridinyl]oxy]-4-methylbenzoic acid
CID 69496842

Frequently Asked Questions

What is the IUPAC name of 2-[6-[3-[3-(aminomethyl)phenyl]-5-methylphenoxy]-2-pyridinyl]-4-fluorobenzoic acid;dihydrochloride?
The IUPAC name of 2-[6-[3-[3-(aminomethyl)phenyl]-5-methylphenoxy]-2-pyridinyl]-4-fluorobenzoic acid;dihydrochloride (CID 69496892) is 2-[6-[3-[3-(aminomethyl)phenyl]-5-methylphenoxy]-2-pyridinyl]-4-fluorobenzoic acid;dihydrochloride.
What is the SMILES notation for 2-[6-[3-[3-(aminomethyl)phenyl]-5-methylphenoxy]-2-pyridinyl]-4-fluorobenzoic acid;dihydrochloride?
The canonical SMILES for 2-[6-[3-[3-(aminomethyl)phenyl]-5-methylphenoxy]-2-pyridinyl]-4-fluorobenzoic acid;dihydrochloride is Cc1cc(Oc2cccc(-c3cc(F)ccc3C(=O)O)n2)cc(-c2cccc(CN)c2)c1.Cl.Cl.
What is the InChIKey of 2-[6-[3-[3-(aminomethyl)phenyl]-5-methylphenoxy]-2-pyridinyl]-4-fluorobenzoic acid;dihydrochloride?
The InChIKey is LUSNCBDGTZPILW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21FN2O3.2ClH/c1-16-10-19(18-5-2-4-17(12-18)15-28)13-21(11-16)32-25-7-3-6-24(29-25)23-14-20(27)8-9-22(23)26(30)31;;/h2-14H,15,28H2,1H3,(H,30,31);2*1H.
What are the key properties of 2-[6-[3-[3-(aminomethyl)phenyl]-5-methylphenoxy]-2-pyridinyl]-4-fluorobenzoic acid;dihydrochloride?
2-[6-[3-[3-(aminomethyl)phenyl]-5-methylphenoxy]-2-pyridinyl]-4-fluorobenzoic acid;dihydrochloride has a molecular weight of 501.39 g/mol, XLogP of 6.66, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[3-[3-(aminomethyl)phenyl]-5-methylphenoxy]-2-pyridinyl]-4-fluorobenzoic acid;dihydrochloride is sourced from PubChem (CID 69496892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).