(2R)-1-[6-[3-[3-(aminomethyl)phenyl]-5-methylphenoxy]-3,5-difluoro-2-pyridinyl]pyrrolidine-2-carboxylic acid

C24H23F2N3O3 — CID 69497080

About (2R)-1-[6-[3-[3-(aminomethyl)phenyl]-5-methylphenoxy]-3,5-difluoro-2-pyridinyl]pyrrolidine-2-carboxylic acid

(2R)-1-[6-[3-[3-(aminomethyl)phenyl]-5-methylphenoxy]-3,5-difluoro-2-pyridinyl]pyrrolidine-2-carboxylic acid (PubChem CID 69497080) has the molecular formula C24H23F2N3O3 and a molecular weight of 439.46 g/mol. Its IUPAC name is (2R)-1-[6-[3-[3-(aminomethyl)phenyl]-5-methylphenoxy]-3,5-difluoro-2-pyridinyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2R)-1-[6-[3-[3-(aminomethyl)phenyl]-5-methylphenoxy]-3,5-difluoro-2-pyridinyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 69497080
• Molecular Formula: C24H23F2N3O3
• Molecular Weight: 439.46 g/mol
• Exact Mass: 439.17
• IUPAC Name: (2R)-1-[6-[3-[3-(aminomethyl)phenyl]-5-methylphenoxy]-3,5-difluoro-2-pyridinyl]pyrrolidine-2-carboxylic acid
• SMILES: Cc1cc(Oc2nc(N3CCC[C@@H]3C(=O)O)c(F)cc2F)cc(-c2cccc(CN)c2)c1
• InChI: InChI=1S/C24H23F2N3O3/c1-14-8-17(16-5-2-4-15(10-16)13-27)11-18(9-14)32-23-20(26)12-19(25)22(28-23)29-7-3-6-21(29)24(30)31/h2,4-5,8-12,21H,3,6-7,13,27H2,1H3,(H,30,31)/t21-/m1/s1
• InChIKey: FLZQCUOQUJPWMT-OAQYLSRUSA-N
• XLogP: 4.64
• TPSA: 88.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	439.46
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[6-[3-[3-(aminomethyl)phenyl]-5-methylphenoxy]-3,5-difluoro-2-pyridinyl]pyrrolidine-2-carboxylic acid?

The IUPAC name of (2R)-1-[6-[3-[3-(aminomethyl)phenyl]-5-methylphenoxy]-3,5-difluoro-2-pyridinyl]pyrrolidine-2-carboxylic acid (CID 69497080) is (2R)-1-[6-[3-[3-(aminomethyl)phenyl]-5-methylphenoxy]-3,5-difluoro-2-pyridinyl]pyrrolidine-2-carboxylic acid.

What is the SMILES notation for (2R)-1-[6-[3-[3-(aminomethyl)phenyl]-5-methylphenoxy]-3,5-difluoro-2-pyridinyl]pyrrolidine-2-carboxylic acid?

The canonical SMILES for (2R)-1-[6-[3-[3-(aminomethyl)phenyl]-5-methylphenoxy]-3,5-difluoro-2-pyridinyl]pyrrolidine-2-carboxylic acid is Cc1cc(Oc2nc(N3CCC[C@@H]3C(=O)O)c(F)cc2F)cc(-c2cccc(CN)c2)c1.

What is the InChIKey of (2R)-1-[6-[3-[3-(aminomethyl)phenyl]-5-methylphenoxy]-3,5-difluoro-2-pyridinyl]pyrrolidine-2-carboxylic acid?

The InChIKey is FLZQCUOQUJPWMT-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H23F2N3O3/c1-14-8-17(16-5-2-4-15(10-16)13-27)11-18(9-14)32-23-20(26)12-19(25)22(28-23)29-7-3-6-21(29)24(30)31/h2,4-5,8-12,21H,3,6-7,13,27H2,1H3,(H,30,31)/t21-/m1/s1.

What are the key properties of (2R)-1-[6-[3-[3-(aminomethyl)phenyl]-5-methylphenoxy]-3,5-difluoro-2-pyridinyl]pyrrolidine-2-carboxylic acid?

(2R)-1-[6-[3-[3-(aminomethyl)phenyl]-5-methylphenoxy]-3,5-difluoro-2-pyridinyl]pyrrolidine-2-carboxylic acid has a molecular weight of 439.46 g/mol, XLogP of 4.64, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-[6-[3-[3-(aminomethyl)phenyl]-5-methylphenoxy]-3,5-difluoro-2-pyridinyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 69497080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).