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

C24H25F2N3O4 — CID 69497163

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

2-[[6-[3-[3-(aminomethyl)phenyl]-5-(dimethylamino)phenoxy]-3,5-difluoro-2-pyridinyl]oxy]butanoic acid (PubChem CID 69497163) has the molecular formula C24H25F2N3O4 and a molecular weight of 457.48 g/mol. Its IUPAC name is 2-[[6-[3-[3-(aminomethyl)phenyl]-5-(dimethylamino)phenoxy]-3,5-difluoro-2-pyridinyl]oxy]butanoic acid.

Molecular Properties

• Compound Name: 2-[[6-[3-[3-(aminomethyl)phenyl]-5-(dimethylamino)phenoxy]-3,5-difluoro-2-pyridinyl]oxy]butanoic acid
• PubChem CID: 69497163
• Molecular Formula: C24H25F2N3O4
• Molecular Weight: 457.48 g/mol
• Exact Mass: 457.18
• IUPAC Name: 2-[[6-[3-[3-(aminomethyl)phenyl]-5-(dimethylamino)phenoxy]-3,5-difluoro-2-pyridinyl]oxy]butanoic acid
• SMILES: CCC(Oc1nc(Oc2cc(-c3cccc(CN)c3)cc(N(C)C)c2)c(F)cc1F)C(=O)O
• InChI: InChI=1S/C24H25F2N3O4/c1-4-21(24(30)31)33-23-20(26)12-19(25)22(28-23)32-18-10-16(9-17(11-18)29(2)3)15-7-5-6-14(8-15)13-27/h5-12,21H,4,13,27H2,1-3H3,(H,30,31)
• InChIKey: XVDMTMPWWXBHMT-UHFFFAOYSA-N
• XLogP: 4.59
• TPSA: 97.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	457.48
LogP ≤ 5	4.59
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-(dimethylamino)phenoxy]-3,5-difluoro-2-pyridinyl]oxy]butanoic acid?

The IUPAC name of 2-[[6-[3-[3-(aminomethyl)phenyl]-5-(dimethylamino)phenoxy]-3,5-difluoro-2-pyridinyl]oxy]butanoic acid (CID 69497163) is 2-[[6-[3-[3-(aminomethyl)phenyl]-5-(dimethylamino)phenoxy]-3,5-difluoro-2-pyridinyl]oxy]butanoic acid.

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

The canonical SMILES for 2-[[6-[3-[3-(aminomethyl)phenyl]-5-(dimethylamino)phenoxy]-3,5-difluoro-2-pyridinyl]oxy]butanoic acid is CCC(Oc1nc(Oc2cc(-c3cccc(CN)c3)cc(N(C)C)c2)c(F)cc1F)C(=O)O.

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

The InChIKey is XVDMTMPWWXBHMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F2N3O4/c1-4-21(24(30)31)33-23-20(26)12-19(25)22(28-23)32-18-10-16(9-17(11-18)29(2)3)15-7-5-6-14(8-15)13-27/h5-12,21H,4,13,27H2,1-3H3,(H,30,31).

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

2-[[6-[3-[3-(aminomethyl)phenyl]-5-(dimethylamino)phenoxy]-3,5-difluoro-2-pyridinyl]oxy]butanoic acid has a molecular weight of 457.48 g/mol, XLogP of 4.59, 9 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-(dimethylamino)phenoxy]-3,5-difluoro-2-pyridinyl]oxy]butanoic acid is sourced from PubChem (CID 69497163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).