(2S)-3-[3-[(4-chlorophenyl)methyl]-4-[3-fluoro-4-[(5-fluoro-3-pyridinyl)oxy]anilino]-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylpropanoic acid

C25H20ClF2N5O5 — CID 121295569

About (2S)-3-[3-[(4-chlorophenyl)methyl]-4-[3-fluoro-4-[(5-fluoro-3-pyridinyl)oxy]anilino]-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylpropanoic acid

(2S)-3-[3-[(4-chlorophenyl)methyl]-4-[3-fluoro-4-[(5-fluoro-3-pyridinyl)oxy]anilino]-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylpropanoic acid (PubChem CID 121295569) has the molecular formula C25H20ClF2N5O5 and a molecular weight of 543.91 g/mol. Its IUPAC name is (2S)-3-[3-[(4-chlorophenyl)methyl]-4-[3-fluoro-4-[(5-fluoro-3-pyridinyl)oxy]anilino]-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylpropanoic acid.

Molecular Properties

• Compound Name: (2S)-3-[3-[(4-chlorophenyl)methyl]-4-[3-fluoro-4-[(5-fluoro-3-pyridinyl)oxy]anilino]-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylpropanoic acid
• PubChem CID: 121295569
• Molecular Formula: C25H20ClF2N5O5
• Molecular Weight: 543.91 g/mol
• Exact Mass: 543.11
• IUPAC Name: (2S)-3-[3-[(4-chlorophenyl)methyl]-4-[3-fluoro-4-[(5-fluoro-3-pyridinyl)oxy]anilino]-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylpropanoic acid
• SMILES: C[C@@H](Cn1c(=O)nc(Nc2ccc(Oc3cncc(F)c3)c(F)c2)n(Cc2ccc(Cl)cc2)c1=O)C(=O)O
• InChI: InChI=1S/C25H20ClF2N5O5/c1-14(22(34)35)12-33-24(36)31-23(32(25(33)37)13-15-2-4-16(26)5-3-15)30-18-6-7-21(20(28)9-18)38-19-8-17(27)10-29-11-19/h2-11,14H,12-13H2,1H3,(H,34,35)(H,30,31,36)/t14-/m0/s1
• InChIKey: SWHLFIIGJFKRQO-AWEZNQCLSA-N
• XLogP: 4.04
• TPSA: 128.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.91
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[3-[(4-chlorophenyl)methyl]-4-[3-fluoro-4-[(5-fluoro-3-pyridinyl)oxy]anilino]-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylpropanoic acid?

The IUPAC name of (2S)-3-[3-[(4-chlorophenyl)methyl]-4-[3-fluoro-4-[(5-fluoro-3-pyridinyl)oxy]anilino]-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylpropanoic acid (CID 121295569) is (2S)-3-[3-[(4-chlorophenyl)methyl]-4-[3-fluoro-4-[(5-fluoro-3-pyridinyl)oxy]anilino]-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylpropanoic acid.

What is the SMILES notation for (2S)-3-[3-[(4-chlorophenyl)methyl]-4-[3-fluoro-4-[(5-fluoro-3-pyridinyl)oxy]anilino]-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylpropanoic acid?

The canonical SMILES for (2S)-3-[3-[(4-chlorophenyl)methyl]-4-[3-fluoro-4-[(5-fluoro-3-pyridinyl)oxy]anilino]-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylpropanoic acid is C[C@@H](Cn1c(=O)nc(Nc2ccc(Oc3cncc(F)c3)c(F)c2)n(Cc2ccc(Cl)cc2)c1=O)C(=O)O.

What is the InChIKey of (2S)-3-[3-[(4-chlorophenyl)methyl]-4-[3-fluoro-4-[(5-fluoro-3-pyridinyl)oxy]anilino]-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylpropanoic acid?

The InChIKey is SWHLFIIGJFKRQO-AWEZNQCLSA-N. The full InChI is InChI=1S/C25H20ClF2N5O5/c1-14(22(34)35)12-33-24(36)31-23(32(25(33)37)13-15-2-4-16(26)5-3-15)30-18-6-7-21(20(28)9-18)38-19-8-17(27)10-29-11-19/h2-11,14H,12-13H2,1H3,(H,34,35)(H,30,31,36)/t14-/m0/s1.

What are the key properties of (2S)-3-[3-[(4-chlorophenyl)methyl]-4-[3-fluoro-4-[(5-fluoro-3-pyridinyl)oxy]anilino]-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylpropanoic acid?

(2S)-3-[3-[(4-chlorophenyl)methyl]-4-[3-fluoro-4-[(5-fluoro-3-pyridinyl)oxy]anilino]-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylpropanoic acid has a molecular weight of 543.91 g/mol, XLogP of 4.04, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[3-[(4-chlorophenyl)methyl]-4-[3-fluoro-4-[(5-fluoro-3-pyridinyl)oxy]anilino]-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylpropanoic acid is sourced from PubChem (CID 121295569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).