3-[[6-[3-[3-(aminomethyl)phenyl]-5-methylphenoxy]-3,5-difluoro-2-pyridinyl]oxy]-5-methylthiophene-2-carboxylic acid

C25H20F2N2O4S — CID 69496734

About 3-[[6-[3-[3-(aminomethyl)phenyl]-5-methylphenoxy]-3,5-difluoro-2-pyridinyl]oxy]-5-methylthiophene-2-carboxylic acid

3-[[6-[3-[3-(aminomethyl)phenyl]-5-methylphenoxy]-3,5-difluoro-2-pyridinyl]oxy]-5-methylthiophene-2-carboxylic acid (PubChem CID 69496734) has the molecular formula C25H20F2N2O4S and a molecular weight of 482.51 g/mol. Its IUPAC name is 3-[[6-[3-[3-(aminomethyl)phenyl]-5-methylphenoxy]-3,5-difluoro-2-pyridinyl]oxy]-5-methylthiophene-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-[[6-[3-[3-(aminomethyl)phenyl]-5-methylphenoxy]-3,5-difluoro-2-pyridinyl]oxy]-5-methylthiophene-2-carboxylic acid
• PubChem CID: 69496734
• Molecular Formula: C25H20F2N2O4S
• Molecular Weight: 482.51 g/mol
• Exact Mass: 482.11
• IUPAC Name: 3-[[6-[3-[3-(aminomethyl)phenyl]-5-methylphenoxy]-3,5-difluoro-2-pyridinyl]oxy]-5-methylthiophene-2-carboxylic acid
• SMILES: Cc1cc(Oc2nc(Oc3cc(C)sc3C(=O)O)c(F)cc2F)cc(-c2cccc(CN)c2)c1
• InChI: InChI=1S/C25H20F2N2O4S/c1-13-6-17(16-5-3-4-15(9-16)12-28)10-18(7-13)32-23-19(26)11-20(27)24(29-23)33-21-8-14(2)34-22(21)25(30)31/h3-11H,12,28H2,1-2H3,(H,30,31)
• InChIKey: BTWMDZYYVAZSJP-UHFFFAOYSA-N
• XLogP: 6.45
• TPSA: 94.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.51
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[[6-[3-[3-(aminomethyl)phenyl]-5-methylphenoxy]-3,5-difluoro-2-pyridinyl]oxy]-5-methylthiophene-2-carboxylic acid?

The IUPAC name of 3-[[6-[3-[3-(aminomethyl)phenyl]-5-methylphenoxy]-3,5-difluoro-2-pyridinyl]oxy]-5-methylthiophene-2-carboxylic acid (CID 69496734) is 3-[[6-[3-[3-(aminomethyl)phenyl]-5-methylphenoxy]-3,5-difluoro-2-pyridinyl]oxy]-5-methylthiophene-2-carboxylic acid.

What is the SMILES notation for 3-[[6-[3-[3-(aminomethyl)phenyl]-5-methylphenoxy]-3,5-difluoro-2-pyridinyl]oxy]-5-methylthiophene-2-carboxylic acid?

The canonical SMILES for 3-[[6-[3-[3-(aminomethyl)phenyl]-5-methylphenoxy]-3,5-difluoro-2-pyridinyl]oxy]-5-methylthiophene-2-carboxylic acid is Cc1cc(Oc2nc(Oc3cc(C)sc3C(=O)O)c(F)cc2F)cc(-c2cccc(CN)c2)c1.

What is the InChIKey of 3-[[6-[3-[3-(aminomethyl)phenyl]-5-methylphenoxy]-3,5-difluoro-2-pyridinyl]oxy]-5-methylthiophene-2-carboxylic acid?

The InChIKey is BTWMDZYYVAZSJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F2N2O4S/c1-13-6-17(16-5-3-4-15(9-16)12-28)10-18(7-13)32-23-19(26)11-20(27)24(29-23)33-21-8-14(2)34-22(21)25(30)31/h3-11H,12,28H2,1-2H3,(H,30,31).

What are the key properties of 3-[[6-[3-[3-(aminomethyl)phenyl]-5-methylphenoxy]-3,5-difluoro-2-pyridinyl]oxy]-5-methylthiophene-2-carboxylic acid?

3-[[6-[3-[3-(aminomethyl)phenyl]-5-methylphenoxy]-3,5-difluoro-2-pyridinyl]oxy]-5-methylthiophene-2-carboxylic acid has a molecular weight of 482.51 g/mol, XLogP of 6.45, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[6-[3-[3-(aminomethyl)phenyl]-5-methylphenoxy]-3,5-difluoro-2-pyridinyl]oxy]-5-methylthiophene-2-carboxylic acid is sourced from PubChem (CID 69496734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).