2-[[6-[3-[3-(aminomethyl)phenyl]-5-methoxyphenoxy]-3,5-difluoro-2-pyridinyl]oxy]-4-methylbenzoic acid

C27H22F2N2O5 — CID 69496301

IUPAC2-[[6-[3-[3-(aminomethyl)phenyl]-5-methoxyphenoxy]-3,5-difluoro-2-pyridinyl]oxy]-4-methylbenzoic acid
SMILESCOc1cc(Oc2nc(Oc3cc(C)ccc3C(=O)O)c(F)cc2F)cc(-c2cccc(CN)c2)c1
InChIInChI=1S/C27H22F2N2O5/c1-15-6-7-21(27(32)33)24(8-15)36-26-23(29)13-22(28)25(31-26)35-20-11-18(10-19(12-20)34-2)17-5-3-4-16(9-17)14-30/h3-13H,14,30H2,1-2H3,(H,32,33)
InChIKeyLHXFTGLSDCGNEH-UHFFFAOYSA-N
MW492.48 g/mol
LogP6.09
Rot. Bonds8

About 2-[[6-[3-[3-(aminomethyl)phenyl]-5-methoxyphenoxy]-3,5-difluoro-2-pyridinyl]oxy]-4-methylbenzoic acid

2-[[6-[3-[3-(aminomethyl)phenyl]-5-methoxyphenoxy]-3,5-difluoro-2-pyridinyl]oxy]-4-methylbenzoic acid (PubChem CID 69496301) has the molecular formula C27H22F2N2O5 and a molecular weight of 492.48 g/mol. Its IUPAC name is 2-[[6-[3-[3-(aminomethyl)phenyl]-5-methoxyphenoxy]-3,5-difluoro-2-pyridinyl]oxy]-4-methylbenzoic acid.

Molecular Properties

Compound Name2-[[6-[3-[3-(aminomethyl)phenyl]-5-methoxyphenoxy]-3,5-difluoro-2-pyridinyl]oxy]-4-methylbenzoic acid
PubChem CID69496301
Molecular FormulaC27H22F2N2O5
Molecular Weight492.48 g/mol
Exact Mass492.15
IUPAC Name2-[[6-[3-[3-(aminomethyl)phenyl]-5-methoxyphenoxy]-3,5-difluoro-2-pyridinyl]oxy]-4-methylbenzoic acid
SMILESCOc1cc(Oc2nc(Oc3cc(C)ccc3C(=O)O)c(F)cc2F)cc(-c2cccc(CN)c2)c1
InChIInChI=1S/C27H22F2N2O5/c1-15-6-7-21(27(32)33)24(8-15)36-26-23(29)13-22(28)25(31-26)35-20-11-18(10-19(12-20)34-2)17-5-3-4-16(9-17)14-30/h3-13H,14,30H2,1-2H3,(H,32,33)
InChIKeyLHXFTGLSDCGNEH-UHFFFAOYSA-N
XLogP6.09
TPSA103.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.48
LogP ≤ 56.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-[3-[3-(aminomethyl)phenyl]-5-methoxyphenoxy]-3,5-difluoro-2-pyridinyl]oxy]-4-methylbenzoic acid?
The IUPAC name of 2-[[6-[3-[3-(aminomethyl)phenyl]-5-methoxyphenoxy]-3,5-difluoro-2-pyridinyl]oxy]-4-methylbenzoic acid (CID 69496301) is 2-[[6-[3-[3-(aminomethyl)phenyl]-5-methoxyphenoxy]-3,5-difluoro-2-pyridinyl]oxy]-4-methylbenzoic acid.
What is the SMILES notation for 2-[[6-[3-[3-(aminomethyl)phenyl]-5-methoxyphenoxy]-3,5-difluoro-2-pyridinyl]oxy]-4-methylbenzoic acid?
The canonical SMILES for 2-[[6-[3-[3-(aminomethyl)phenyl]-5-methoxyphenoxy]-3,5-difluoro-2-pyridinyl]oxy]-4-methylbenzoic acid is COc1cc(Oc2nc(Oc3cc(C)ccc3C(=O)O)c(F)cc2F)cc(-c2cccc(CN)c2)c1.
What is the InChIKey of 2-[[6-[3-[3-(aminomethyl)phenyl]-5-methoxyphenoxy]-3,5-difluoro-2-pyridinyl]oxy]-4-methylbenzoic acid?
The InChIKey is LHXFTGLSDCGNEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F2N2O5/c1-15-6-7-21(27(32)33)24(8-15)36-26-23(29)13-22(28)25(31-26)35-20-11-18(10-19(12-20)34-2)17-5-3-4-16(9-17)14-30/h3-13H,14,30H2,1-2H3,(H,32,33).
What are the key properties of 2-[[6-[3-[3-(aminomethyl)phenyl]-5-methoxyphenoxy]-3,5-difluoro-2-pyridinyl]oxy]-4-methylbenzoic acid?
2-[[6-[3-[3-(aminomethyl)phenyl]-5-methoxyphenoxy]-3,5-difluoro-2-pyridinyl]oxy]-4-methylbenzoic acid has a molecular weight of 492.48 g/mol, XLogP of 6.09, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[3-[3-(aminomethyl)phenyl]-5-methoxyphenoxy]-3,5-difluoro-2-pyridinyl]oxy]-4-methylbenzoic acid is sourced from PubChem (CID 69496301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).