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

C27H22F2N2O5 — CID 69496301

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 Name: 2-[[6-[3-[3-(aminomethyl)phenyl]-5-methoxyphenoxy]-3,5-difluoro-2-pyridinyl]oxy]-4-methylbenzoic acid
• PubChem CID: 69496301
• Molecular Formula: C27H22F2N2O5
• Molecular Weight: 492.48 g/mol
• Exact Mass: 492.15
• IUPAC Name: 2-[[6-[3-[3-(aminomethyl)phenyl]-5-methoxyphenoxy]-3,5-difluoro-2-pyridinyl]oxy]-4-methylbenzoic acid
• SMILES: COc1cc(Oc2nc(Oc3cc(C)ccc3C(=O)O)c(F)cc2F)cc(-c2cccc(CN)c2)c1
• InChI: 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)
• InChIKey: LHXFTGLSDCGNEH-UHFFFAOYSA-N
• XLogP: 6.09
• TPSA: 103.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.48
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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).