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

C23H21ClF2N2O4 — CID 69496555

IUPAC2-[[6-[3-[3-(aminomethyl)phenyl]-5-chlorophenoxy]-3,5-difluoro-2-pyridinyl]oxy]-3-methylbutanoic acid
SMILESCC(C)C(Oc1nc(Oc2cc(Cl)cc(-c3cccc(CN)c3)c2)c(F)cc1F)C(=O)O
InChIInChI=1S/C23H21ClF2N2O4/c1-12(2)20(23(29)30)32-22-19(26)10-18(25)21(28-22)31-17-8-15(7-16(24)9-17)14-5-3-4-13(6-14)11-27/h3-10,12,20H,11,27H2,1-2H3,(H,29,30)
InChIKeyIWAJWWYQOHYHBD-UHFFFAOYSA-N
MW462.88 g/mol
LogP5.42
Rot. Bonds8

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

2-[[6-[3-[3-(aminomethyl)phenyl]-5-chlorophenoxy]-3,5-difluoro-2-pyridinyl]oxy]-3-methylbutanoic acid (PubChem CID 69496555) has the molecular formula C23H21ClF2N2O4 and a molecular weight of 462.88 g/mol. Its IUPAC name is 2-[[6-[3-[3-(aminomethyl)phenyl]-5-chlorophenoxy]-3,5-difluoro-2-pyridinyl]oxy]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[[6-[3-[3-(aminomethyl)phenyl]-5-chlorophenoxy]-3,5-difluoro-2-pyridinyl]oxy]-3-methylbutanoic acid
PubChem CID69496555
Molecular FormulaC23H21ClF2N2O4
Molecular Weight462.88 g/mol
Exact Mass462.12
IUPAC Name2-[[6-[3-[3-(aminomethyl)phenyl]-5-chlorophenoxy]-3,5-difluoro-2-pyridinyl]oxy]-3-methylbutanoic acid
SMILESCC(C)C(Oc1nc(Oc2cc(Cl)cc(-c3cccc(CN)c3)c2)c(F)cc1F)C(=O)O
InChIInChI=1S/C23H21ClF2N2O4/c1-12(2)20(23(29)30)32-22-19(26)10-18(25)21(28-22)31-17-8-15(7-16(24)9-17)14-5-3-4-13(6-14)11-27/h3-10,12,20H,11,27H2,1-2H3,(H,29,30)
InChIKeyIWAJWWYQOHYHBD-UHFFFAOYSA-N
XLogP5.42
TPSA94.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.88
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-[3-[3-(aminomethyl)phenyl]-5-chlorophenoxy]-3,5-difluoro-2-pyridinyl]oxy]-3-methylbutanoic acid?
The IUPAC name of 2-[[6-[3-[3-(aminomethyl)phenyl]-5-chlorophenoxy]-3,5-difluoro-2-pyridinyl]oxy]-3-methylbutanoic acid (CID 69496555) is 2-[[6-[3-[3-(aminomethyl)phenyl]-5-chlorophenoxy]-3,5-difluoro-2-pyridinyl]oxy]-3-methylbutanoic acid.
What is the SMILES notation for 2-[[6-[3-[3-(aminomethyl)phenyl]-5-chlorophenoxy]-3,5-difluoro-2-pyridinyl]oxy]-3-methylbutanoic acid?
The canonical SMILES for 2-[[6-[3-[3-(aminomethyl)phenyl]-5-chlorophenoxy]-3,5-difluoro-2-pyridinyl]oxy]-3-methylbutanoic acid is CC(C)C(Oc1nc(Oc2cc(Cl)cc(-c3cccc(CN)c3)c2)c(F)cc1F)C(=O)O.
What is the InChIKey of 2-[[6-[3-[3-(aminomethyl)phenyl]-5-chlorophenoxy]-3,5-difluoro-2-pyridinyl]oxy]-3-methylbutanoic acid?
The InChIKey is IWAJWWYQOHYHBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClF2N2O4/c1-12(2)20(23(29)30)32-22-19(26)10-18(25)21(28-22)31-17-8-15(7-16(24)9-17)14-5-3-4-13(6-14)11-27/h3-10,12,20H,11,27H2,1-2H3,(H,29,30).
What are the key properties of 2-[[6-[3-[3-(aminomethyl)phenyl]-5-chlorophenoxy]-3,5-difluoro-2-pyridinyl]oxy]-3-methylbutanoic acid?
2-[[6-[3-[3-(aminomethyl)phenyl]-5-chlorophenoxy]-3,5-difluoro-2-pyridinyl]oxy]-3-methylbutanoic acid has a molecular weight of 462.88 g/mol, XLogP of 5.42, 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]-5-chlorophenoxy]-3,5-difluoro-2-pyridinyl]oxy]-3-methylbutanoic acid is sourced from PubChem (CID 69496555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).