2-[[6-[3-[3-(aminomethyl)phenyl]phenoxy]-3,5-difluoro-2-pyridinyl]oxy]-2-(3-bromophenyl)acetic acid

C26H19BrF2N2O4 — CID 69496470

About 2-[[6-[3-[3-(aminomethyl)phenyl]phenoxy]-3,5-difluoro-2-pyridinyl]oxy]-2-(3-bromophenyl)acetic acid

2-[[6-[3-[3-(aminomethyl)phenyl]phenoxy]-3,5-difluoro-2-pyridinyl]oxy]-2-(3-bromophenyl)acetic acid (PubChem CID 69496470) has the molecular formula C26H19BrF2N2O4 and a molecular weight of 541.35 g/mol. Its IUPAC name is 2-[[6-[3-[3-(aminomethyl)phenyl]phenoxy]-3,5-difluoro-2-pyridinyl]oxy]-2-(3-bromophenyl)acetic acid.

Molecular Properties

• Compound Name: 2-[[6-[3-[3-(aminomethyl)phenyl]phenoxy]-3,5-difluoro-2-pyridinyl]oxy]-2-(3-bromophenyl)acetic acid
• PubChem CID: 69496470
• Molecular Formula: C26H19BrF2N2O4
• Molecular Weight: 541.35 g/mol
• Exact Mass: 540.05
• IUPAC Name: 2-[[6-[3-[3-(aminomethyl)phenyl]phenoxy]-3,5-difluoro-2-pyridinyl]oxy]-2-(3-bromophenyl)acetic acid
• SMILES: NCc1cccc(-c2cccc(Oc3nc(OC(C(=O)O)c4cccc(Br)c4)c(F)cc3F)c2)c1
• InChI: InChI=1S/C26H19BrF2N2O4/c27-19-8-2-7-18(11-19)23(26(32)33)35-25-22(29)13-21(28)24(31-25)34-20-9-3-6-17(12-20)16-5-1-4-15(10-16)14-30/h1-13,23H,14,30H2,(H,32,33)
• InChIKey: ZCSOLHNVTIHVSE-UHFFFAOYSA-N
• XLogP: 6.24
• TPSA: 94.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.35
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[3-[3-(aminomethyl)phenyl]phenoxy]-3,5-difluoro-2-pyridinyl]oxy]-2-(3-bromophenyl)acetic acid?

The IUPAC name of 2-[[6-[3-[3-(aminomethyl)phenyl]phenoxy]-3,5-difluoro-2-pyridinyl]oxy]-2-(3-bromophenyl)acetic acid (CID 69496470) is 2-[[6-[3-[3-(aminomethyl)phenyl]phenoxy]-3,5-difluoro-2-pyridinyl]oxy]-2-(3-bromophenyl)acetic acid.

What is the SMILES notation for 2-[[6-[3-[3-(aminomethyl)phenyl]phenoxy]-3,5-difluoro-2-pyridinyl]oxy]-2-(3-bromophenyl)acetic acid?

The canonical SMILES for 2-[[6-[3-[3-(aminomethyl)phenyl]phenoxy]-3,5-difluoro-2-pyridinyl]oxy]-2-(3-bromophenyl)acetic acid is NCc1cccc(-c2cccc(Oc3nc(OC(C(=O)O)c4cccc(Br)c4)c(F)cc3F)c2)c1.

What is the InChIKey of 2-[[6-[3-[3-(aminomethyl)phenyl]phenoxy]-3,5-difluoro-2-pyridinyl]oxy]-2-(3-bromophenyl)acetic acid?

The InChIKey is ZCSOLHNVTIHVSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19BrF2N2O4/c27-19-8-2-7-18(11-19)23(26(32)33)35-25-22(29)13-21(28)24(31-25)34-20-9-3-6-17(12-20)16-5-1-4-15(10-16)14-30/h1-13,23H,14,30H2,(H,32,33).

What are the key properties of 2-[[6-[3-[3-(aminomethyl)phenyl]phenoxy]-3,5-difluoro-2-pyridinyl]oxy]-2-(3-bromophenyl)acetic acid?

2-[[6-[3-[3-(aminomethyl)phenyl]phenoxy]-3,5-difluoro-2-pyridinyl]oxy]-2-(3-bromophenyl)acetic acid has a molecular weight of 541.35 g/mol, XLogP of 6.24, 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]phenoxy]-3,5-difluoro-2-pyridinyl]oxy]-2-(3-bromophenyl)acetic acid is sourced from PubChem (CID 69496470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).