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

C25H25F2N3O5 — CID 69496206

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

(2R)-2-[[6-[3-[3-(aminomethyl)phenyl]-5-(propanoylamino)phenoxy]-3,5-difluoro-2-pyridinyl]oxy]butanoic acid (PubChem CID 69496206) has the molecular formula C25H25F2N3O5 and a molecular weight of 485.49 g/mol. Its IUPAC name is (2R)-2-[[6-[3-[3-(aminomethyl)phenyl]-5-(propanoylamino)phenoxy]-3,5-difluoro-2-pyridinyl]oxy]butanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[[6-[3-[3-(aminomethyl)phenyl]-5-(propanoylamino)phenoxy]-3,5-difluoro-2-pyridinyl]oxy]butanoic acid
• PubChem CID: 69496206
• Molecular Formula: C25H25F2N3O5
• Molecular Weight: 485.49 g/mol
• Exact Mass: 485.18
• IUPAC Name: (2R)-2-[[6-[3-[3-(aminomethyl)phenyl]-5-(propanoylamino)phenoxy]-3,5-difluoro-2-pyridinyl]oxy]butanoic acid
• SMILES: CCC(=O)Nc1cc(Oc2nc(O[C@H](CC)C(=O)O)c(F)cc2F)cc(-c2cccc(CN)c2)c1
• InChI: InChI=1S/C25H25F2N3O5/c1-3-21(25(32)33)35-24-20(27)12-19(26)23(30-24)34-18-10-16(9-17(11-18)29-22(31)4-2)15-7-5-6-14(8-15)13-28/h5-12,21H,3-4,13,28H2,1-2H3,(H,29,31)(H,32,33)/t21-/m1/s1
• InChIKey: ULBDFUOKBRERIS-OAQYLSRUSA-N
• XLogP: 4.87
• TPSA: 123.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	485.49
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (2R)-2-[[6-[3-[3-(aminomethyl)phenyl]-5-(propanoylamino)phenoxy]-3,5-difluoro-2-pyridinyl]oxy]butanoic acid (CID 69496206) is (2R)-2-[[6-[3-[3-(aminomethyl)phenyl]-5-(propanoylamino)phenoxy]-3,5-difluoro-2-pyridinyl]oxy]butanoic acid.

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

The canonical SMILES for (2R)-2-[[6-[3-[3-(aminomethyl)phenyl]-5-(propanoylamino)phenoxy]-3,5-difluoro-2-pyridinyl]oxy]butanoic acid is CCC(=O)Nc1cc(Oc2nc(O[C@H](CC)C(=O)O)c(F)cc2F)cc(-c2cccc(CN)c2)c1.

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

The InChIKey is ULBDFUOKBRERIS-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H25F2N3O5/c1-3-21(25(32)33)35-24-20(27)12-19(26)23(30-24)34-18-10-16(9-17(11-18)29-22(31)4-2)15-7-5-6-14(8-15)13-28/h5-12,21H,3-4,13,28H2,1-2H3,(H,29,31)(H,32,33)/t21-/m1/s1.

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

(2R)-2-[[6-[3-[3-(aminomethyl)phenyl]-5-(propanoylamino)phenoxy]-3,5-difluoro-2-pyridinyl]oxy]butanoic acid has a molecular weight of 485.49 g/mol, XLogP of 4.87, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[6-[3-[3-(aminomethyl)phenyl]-5-(propanoylamino)phenoxy]-3,5-difluoro-2-pyridinyl]oxy]butanoic acid is sourced from PubChem (CID 69496206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).