(2S)-2-[[5-fluoro-2-(trifluoromethyl)benzoyl]amino]-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid

C25H23F4N3O4 — CID 24866692

About (2S)-2-[[5-fluoro-2-(trifluoromethyl)benzoyl]amino]-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid

(2S)-2-[[5-fluoro-2-(trifluoromethyl)benzoyl]amino]-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid (PubChem CID 24866692) has the molecular formula C25H23F4N3O4 and a molecular weight of 505.47 g/mol. Its IUPAC name is (2S)-2-[[5-fluoro-2-(trifluoromethyl)benzoyl]amino]-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[5-fluoro-2-(trifluoromethyl)benzoyl]amino]-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid
• PubChem CID: 24866692
• Molecular Formula: C25H23F4N3O4
• Molecular Weight: 505.47 g/mol
• Exact Mass: 505.16
• IUPAC Name: (2S)-2-[[5-fluoro-2-(trifluoromethyl)benzoyl]amino]-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid
• SMILES: CNc1cccc(CCOc2ccc(C[C@H](NC(=O)c3cc(F)ccc3C(F)(F)F)C(=O)O)cc2)n1
• InChI: InChI=1S/C25H23F4N3O4/c1-30-22-4-2-3-17(31-22)11-12-36-18-8-5-15(6-9-18)13-21(24(34)35)32-23(33)19-14-16(26)7-10-20(19)25(27,28)29/h2-10,14,21H,11-13H2,1H3,(H,30,31)(H,32,33)(H,34,35)/t21-/m0/s1
• InChIKey: TZBVXBRRDGVNLV-NRFANRHFSA-N
• XLogP: 4.33
• 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	505.47
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5-fluoro-2-(trifluoromethyl)benzoyl]amino]-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid?

The IUPAC name of (2S)-2-[[5-fluoro-2-(trifluoromethyl)benzoyl]amino]-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid (CID 24866692) is (2S)-2-[[5-fluoro-2-(trifluoromethyl)benzoyl]amino]-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid.

What is the SMILES notation for (2S)-2-[[5-fluoro-2-(trifluoromethyl)benzoyl]amino]-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid?

The canonical SMILES for (2S)-2-[[5-fluoro-2-(trifluoromethyl)benzoyl]amino]-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid is CNc1cccc(CCOc2ccc(C[C@H](NC(=O)c3cc(F)ccc3C(F)(F)F)C(=O)O)cc2)n1.

What is the InChIKey of (2S)-2-[[5-fluoro-2-(trifluoromethyl)benzoyl]amino]-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid?

The InChIKey is TZBVXBRRDGVNLV-NRFANRHFSA-N. The full InChI is InChI=1S/C25H23F4N3O4/c1-30-22-4-2-3-17(31-22)11-12-36-18-8-5-15(6-9-18)13-21(24(34)35)32-23(33)19-14-16(26)7-10-20(19)25(27,28)29/h2-10,14,21H,11-13H2,1H3,(H,30,31)(H,32,33)(H,34,35)/t21-/m0/s1.

What are the key properties of (2S)-2-[[5-fluoro-2-(trifluoromethyl)benzoyl]amino]-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid?

(2S)-2-[[5-fluoro-2-(trifluoromethyl)benzoyl]amino]-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid has a molecular weight of 505.47 g/mol, XLogP of 4.33, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[5-fluoro-2-(trifluoromethyl)benzoyl]amino]-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid is sourced from PubChem (CID 24866692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).