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

C26H24FN5O5 — CID 121295424

IUPAC(2S)-3-[4-[4-[(5-fluoro-2-pyridinyl)oxy]anilino]-2,6-dioxo-3-[[4-(trideuteriomethyl)phenyl]methyl]-1,3,5-triazin-1-yl]-2-methylpropanoic acid
SMILES[2H]C([2H])([2H])c1ccc(Cn2c(Nc3ccc(Oc4ccc(F)cn4)cc3)nc(=O)n(C[C@H](C)C(=O)O)c2=O)cc1
InChIInChI=1S/C26H24FN5O5/c1-16-3-5-18(6-4-16)15-31-24(30-25(35)32(26(31)36)14-17(2)23(33)34)29-20-8-10-21(11-9-20)37-22-12-7-19(27)13-28-22/h3-13,17H,14-15H2,1-2H3,(H,33,34)(H,29,30,35)/t17-/m0/s1/i1D3
InChIKeyOZXGRFMKIUUXQM-DBHFXHLNSA-N
MW508.52 g/mol
LogP3.55
Rot. Bonds10

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

(2S)-3-[4-[4-[(5-fluoro-2-pyridinyl)oxy]anilino]-2,6-dioxo-3-[[4-(trideuteriomethyl)phenyl]methyl]-1,3,5-triazin-1-yl]-2-methylpropanoic acid (PubChem CID 121295424) has the molecular formula C26H24FN5O5 and a molecular weight of 508.52 g/mol. Its IUPAC name is (2S)-3-[4-[4-[(5-fluoro-2-pyridinyl)oxy]anilino]-2,6-dioxo-3-[[4-(trideuteriomethyl)phenyl]methyl]-1,3,5-triazin-1-yl]-2-methylpropanoic acid.

Molecular Properties

Compound Name(2S)-3-[4-[4-[(5-fluoro-2-pyridinyl)oxy]anilino]-2,6-dioxo-3-[[4-(trideuteriomethyl)phenyl]methyl]-1,3,5-triazin-1-yl]-2-methylpropanoic acid
PubChem CID121295424
Molecular FormulaC26H24FN5O5
Molecular Weight508.52 g/mol
Exact Mass508.19
IUPAC Name(2S)-3-[4-[4-[(5-fluoro-2-pyridinyl)oxy]anilino]-2,6-dioxo-3-[[4-(trideuteriomethyl)phenyl]methyl]-1,3,5-triazin-1-yl]-2-methylpropanoic acid
SMILES[2H]C([2H])([2H])c1ccc(Cn2c(Nc3ccc(Oc4ccc(F)cn4)cc3)nc(=O)n(C[C@H](C)C(=O)O)c2=O)cc1
InChIInChI=1S/C26H24FN5O5/c1-16-3-5-18(6-4-16)15-31-24(30-25(35)32(26(31)36)14-17(2)23(33)34)29-20-8-10-21(11-9-20)37-22-12-7-19(27)13-28-22/h3-13,17H,14-15H2,1-2H3,(H,33,34)(H,29,30,35)/t17-/m0/s1/i1D3
InChIKeyOZXGRFMKIUUXQM-DBHFXHLNSA-N
XLogP3.55
TPSA128.34 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.52
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (2S)-3-[4-[4-[(5-fluoro-2-pyridinyl)oxy]anilino]-2,6-dioxo-3-[[4-(trideuteriomethyl)phenyl]methyl]-1,3,5-triazin-1-yl]-2-methylpropanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-[4-[(5-fluoro-2-pyridinyl)oxy]anilino]-2,6-dioxo-3-[[4-(trideuteriomethyl)phenyl]methyl]-1,3,5-triazin-1-yl]-2-methylpropanoic acid?
The IUPAC name of (2S)-3-[4-[4-[(5-fluoro-2-pyridinyl)oxy]anilino]-2,6-dioxo-3-[[4-(trideuteriomethyl)phenyl]methyl]-1,3,5-triazin-1-yl]-2-methylpropanoic acid (CID 121295424) is (2S)-3-[4-[4-[(5-fluoro-2-pyridinyl)oxy]anilino]-2,6-dioxo-3-[[4-(trideuteriomethyl)phenyl]methyl]-1,3,5-triazin-1-yl]-2-methylpropanoic acid.
What is the SMILES notation for (2S)-3-[4-[4-[(5-fluoro-2-pyridinyl)oxy]anilino]-2,6-dioxo-3-[[4-(trideuteriomethyl)phenyl]methyl]-1,3,5-triazin-1-yl]-2-methylpropanoic acid?
The canonical SMILES for (2S)-3-[4-[4-[(5-fluoro-2-pyridinyl)oxy]anilino]-2,6-dioxo-3-[[4-(trideuteriomethyl)phenyl]methyl]-1,3,5-triazin-1-yl]-2-methylpropanoic acid is [2H]C([2H])([2H])c1ccc(Cn2c(Nc3ccc(Oc4ccc(F)cn4)cc3)nc(=O)n(C[C@H](C)C(=O)O)c2=O)cc1.
What is the InChIKey of (2S)-3-[4-[4-[(5-fluoro-2-pyridinyl)oxy]anilino]-2,6-dioxo-3-[[4-(trideuteriomethyl)phenyl]methyl]-1,3,5-triazin-1-yl]-2-methylpropanoic acid?
The InChIKey is OZXGRFMKIUUXQM-DBHFXHLNSA-N. The full InChI is InChI=1S/C26H24FN5O5/c1-16-3-5-18(6-4-16)15-31-24(30-25(35)32(26(31)36)14-17(2)23(33)34)29-20-8-10-21(11-9-20)37-22-12-7-19(27)13-28-22/h3-13,17H,14-15H2,1-2H3,(H,33,34)(H,29,30,35)/t17-/m0/s1/i1D3.
What are the key properties of (2S)-3-[4-[4-[(5-fluoro-2-pyridinyl)oxy]anilino]-2,6-dioxo-3-[[4-(trideuteriomethyl)phenyl]methyl]-1,3,5-triazin-1-yl]-2-methylpropanoic acid?
(2S)-3-[4-[4-[(5-fluoro-2-pyridinyl)oxy]anilino]-2,6-dioxo-3-[[4-(trideuteriomethyl)phenyl]methyl]-1,3,5-triazin-1-yl]-2-methylpropanoic acid has a molecular weight of 508.52 g/mol, XLogP of 3.55, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[4-[4-[(5-fluoro-2-pyridinyl)oxy]anilino]-2,6-dioxo-3-[[4-(trideuteriomethyl)phenyl]methyl]-1,3,5-triazin-1-yl]-2-methylpropanoic acid is sourced from PubChem (CID 121295424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).