2-[[6-[3-[3-(aminomethyl)phenyl]-5-(dimethylcarbamoyl)phenoxy]-3,5-difluoro-2-pyridinyl]oxy]-4-methylpentanoic acid

C27H29F2N3O5 — CID 69496522

About 2-[[6-[3-[3-(aminomethyl)phenyl]-5-(dimethylcarbamoyl)phenoxy]-3,5-difluoro-2-pyridinyl]oxy]-4-methylpentanoic acid

2-[[6-[3-[3-(aminomethyl)phenyl]-5-(dimethylcarbamoyl)phenoxy]-3,5-difluoro-2-pyridinyl]oxy]-4-methylpentanoic acid (PubChem CID 69496522) has the molecular formula C27H29F2N3O5 and a molecular weight of 513.54 g/mol. Its IUPAC name is 2-[[6-[3-[3-(aminomethyl)phenyl]-5-(dimethylcarbamoyl)phenoxy]-3,5-difluoro-2-pyridinyl]oxy]-4-methylpentanoic acid.

Molecular Properties

• Compound Name: 2-[[6-[3-[3-(aminomethyl)phenyl]-5-(dimethylcarbamoyl)phenoxy]-3,5-difluoro-2-pyridinyl]oxy]-4-methylpentanoic acid
• PubChem CID: 69496522
• Molecular Formula: C27H29F2N3O5
• Molecular Weight: 513.54 g/mol
• Exact Mass: 513.21
• IUPAC Name: 2-[[6-[3-[3-(aminomethyl)phenyl]-5-(dimethylcarbamoyl)phenoxy]-3,5-difluoro-2-pyridinyl]oxy]-4-methylpentanoic acid
• SMILES: CC(C)CC(Oc1nc(Oc2cc(C(=O)N(C)C)cc(-c3cccc(CN)c3)c2)c(F)cc1F)C(=O)O
• InChI: InChI=1S/C27H29F2N3O5/c1-15(2)8-23(27(34)35)37-25-22(29)13-21(28)24(31-25)36-20-11-18(10-19(12-20)26(33)32(3)4)17-7-5-6-16(9-17)14-30/h5-7,9-13,15,23H,8,14,30H2,1-4H3,(H,34,35)
• InChIKey: DLDWYACAZQNJEH-UHFFFAOYSA-N
• XLogP: 4.86
• TPSA: 114.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.54
LogP ≤ 5	4.86
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-(dimethylcarbamoyl)phenoxy]-3,5-difluoro-2-pyridinyl]oxy]-4-methylpentanoic acid?

The IUPAC name of 2-[[6-[3-[3-(aminomethyl)phenyl]-5-(dimethylcarbamoyl)phenoxy]-3,5-difluoro-2-pyridinyl]oxy]-4-methylpentanoic acid (CID 69496522) is 2-[[6-[3-[3-(aminomethyl)phenyl]-5-(dimethylcarbamoyl)phenoxy]-3,5-difluoro-2-pyridinyl]oxy]-4-methylpentanoic acid.

What is the SMILES notation for 2-[[6-[3-[3-(aminomethyl)phenyl]-5-(dimethylcarbamoyl)phenoxy]-3,5-difluoro-2-pyridinyl]oxy]-4-methylpentanoic acid?

The canonical SMILES for 2-[[6-[3-[3-(aminomethyl)phenyl]-5-(dimethylcarbamoyl)phenoxy]-3,5-difluoro-2-pyridinyl]oxy]-4-methylpentanoic acid is CC(C)CC(Oc1nc(Oc2cc(C(=O)N(C)C)cc(-c3cccc(CN)c3)c2)c(F)cc1F)C(=O)O.

What is the InChIKey of 2-[[6-[3-[3-(aminomethyl)phenyl]-5-(dimethylcarbamoyl)phenoxy]-3,5-difluoro-2-pyridinyl]oxy]-4-methylpentanoic acid?

The InChIKey is DLDWYACAZQNJEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F2N3O5/c1-15(2)8-23(27(34)35)37-25-22(29)13-21(28)24(31-25)36-20-11-18(10-19(12-20)26(33)32(3)4)17-7-5-6-16(9-17)14-30/h5-7,9-13,15,23H,8,14,30H2,1-4H3,(H,34,35).

What are the key properties of 2-[[6-[3-[3-(aminomethyl)phenyl]-5-(dimethylcarbamoyl)phenoxy]-3,5-difluoro-2-pyridinyl]oxy]-4-methylpentanoic acid?

2-[[6-[3-[3-(aminomethyl)phenyl]-5-(dimethylcarbamoyl)phenoxy]-3,5-difluoro-2-pyridinyl]oxy]-4-methylpentanoic acid has a molecular weight of 513.54 g/mol, XLogP of 4.86, 10 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-(dimethylcarbamoyl)phenoxy]-3,5-difluoro-2-pyridinyl]oxy]-4-methylpentanoic acid is sourced from PubChem (CID 69496522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).