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

C25H20F2N2O4S — CID 69496734

IUPAC3-[[6-[3-[3-(aminomethyl)phenyl]-5-methylphenoxy]-3,5-difluoro-2-pyridinyl]oxy]-5-methylthiophene-2-carboxylic acid
SMILESCc1cc(Oc2nc(Oc3cc(C)sc3C(=O)O)c(F)cc2F)cc(-c2cccc(CN)c2)c1
InChIInChI=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)
InChIKeyBTWMDZYYVAZSJP-UHFFFAOYSA-N
MW482.51 g/mol
LogP6.45
Rot. Bonds7

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 Name3-[[6-[3-[3-(aminomethyl)phenyl]-5-methylphenoxy]-3,5-difluoro-2-pyridinyl]oxy]-5-methylthiophene-2-carboxylic acid
PubChem CID69496734
Molecular FormulaC25H20F2N2O4S
Molecular Weight482.51 g/mol
Exact Mass482.11
IUPAC Name3-[[6-[3-[3-(aminomethyl)phenyl]-5-methylphenoxy]-3,5-difluoro-2-pyridinyl]oxy]-5-methylthiophene-2-carboxylic acid
SMILESCc1cc(Oc2nc(Oc3cc(C)sc3C(=O)O)c(F)cc2F)cc(-c2cccc(CN)c2)c1
InChIInChI=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)
InChIKeyBTWMDZYYVAZSJP-UHFFFAOYSA-N
XLogP6.45
TPSA94.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.51
LogP ≤ 56.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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).