(2S)-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]-2-[[2-methyl-3-(trifluoromethyl)benzoyl]amino]propanoic acid

C26H26F3N3O4 — CID 69243992

About (2S)-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]-2-[[2-methyl-3-(trifluoromethyl)benzoyl]amino]propanoic acid

(2S)-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]-2-[[2-methyl-3-(trifluoromethyl)benzoyl]amino]propanoic acid (PubChem CID 69243992) has the molecular formula C26H26F3N3O4 and a molecular weight of 501.51 g/mol. Its IUPAC name is (2S)-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]-2-[[2-methyl-3-(trifluoromethyl)benzoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]-2-[[2-methyl-3-(trifluoromethyl)benzoyl]amino]propanoic acid
• PubChem CID: 69243992
• Molecular Formula: C26H26F3N3O4
• Molecular Weight: 501.51 g/mol
• Exact Mass: 501.19
• IUPAC Name: (2S)-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]-2-[[2-methyl-3-(trifluoromethyl)benzoyl]amino]propanoic acid
• SMILES: CNc1cccc(CCOc2ccc(C[C@H](NC(=O)c3cccc(C(F)(F)F)c3C)C(=O)O)cc2)n1
• InChI: InChI=1S/C26H26F3N3O4/c1-16-20(6-4-7-21(16)26(27,28)29)24(33)32-22(25(34)35)15-17-9-11-19(12-10-17)36-14-13-18-5-3-8-23(30-2)31-18/h3-12,22H,13-15H2,1-2H3,(H,30,31)(H,32,33)(H,34,35)/t22-/m0/s1
• InChIKey: FLDDFROZDARZQI-QFIPXVFZSA-N
• XLogP: 4.50
• TPSA: 100.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.51
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]-2-[[2-methyl-3-(trifluoromethyl)benzoyl]amino]propanoic acid?

The IUPAC name of (2S)-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]-2-[[2-methyl-3-(trifluoromethyl)benzoyl]amino]propanoic acid (CID 69243992) is (2S)-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]-2-[[2-methyl-3-(trifluoromethyl)benzoyl]amino]propanoic acid.

What is the SMILES notation for (2S)-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]-2-[[2-methyl-3-(trifluoromethyl)benzoyl]amino]propanoic acid?

The canonical SMILES for (2S)-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]-2-[[2-methyl-3-(trifluoromethyl)benzoyl]amino]propanoic acid is CNc1cccc(CCOc2ccc(C[C@H](NC(=O)c3cccc(C(F)(F)F)c3C)C(=O)O)cc2)n1.

What is the InChIKey of (2S)-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]-2-[[2-methyl-3-(trifluoromethyl)benzoyl]amino]propanoic acid?

The InChIKey is FLDDFROZDARZQI-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H26F3N3O4/c1-16-20(6-4-7-21(16)26(27,28)29)24(33)32-22(25(34)35)15-17-9-11-19(12-10-17)36-14-13-18-5-3-8-23(30-2)31-18/h3-12,22H,13-15H2,1-2H3,(H,30,31)(H,32,33)(H,34,35)/t22-/m0/s1.

What are the key properties of (2S)-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]-2-[[2-methyl-3-(trifluoromethyl)benzoyl]amino]propanoic acid?

(2S)-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]-2-[[2-methyl-3-(trifluoromethyl)benzoyl]amino]propanoic acid has a molecular weight of 501.51 g/mol, XLogP of 4.50, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]-2-[[2-methyl-3-(trifluoromethyl)benzoyl]amino]propanoic acid is sourced from PubChem (CID 69243992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).