(4R)-7-[2-(3-fluorophenyl)imidazol-1-yl]-5-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-1-methyl-4-(1,1,2,2,2-pentadeuterioethyl)-4H-[1,2,4]triazolo[4,3-f]pteridine

C22H23FN8 — CID 87423224

About (4R)-7-[2-(3-fluorophenyl)imidazol-1-yl]-5-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-1-methyl-4-(1,1,2,2,2-pentadeuterioethyl)-4H-[1,2,4]triazolo[4,3-f]pteridine

(4R)-7-[2-(3-fluorophenyl)imidazol-1-yl]-5-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-1-methyl-4-(1,1,2,2,2-pentadeuterioethyl)-4H-[1,2,4]triazolo[4,3-f]pteridine (PubChem CID 87423224) has the molecular formula C22H23FN8 and a molecular weight of 430.55 g/mol. Its IUPAC name is (4R)-7-[2-(3-fluorophenyl)imidazol-1-yl]-5-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-1-methyl-4-(1,1,2,2,2-pentadeuterioethyl)-4H-[1,2,4]triazolo[4,3-f]pteridine.

Molecular Properties

• Compound Name: (4R)-7-[2-(3-fluorophenyl)imidazol-1-yl]-5-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-1-methyl-4-(1,1,2,2,2-pentadeuterioethyl)-4H-[1,2,4]triazolo[4,3-f]pteridine
• PubChem CID: 87423224
• Molecular Formula: C22H23FN8
• Molecular Weight: 430.55 g/mol
• Exact Mass: 430.28
• IUPAC Name: (4R)-7-[2-(3-fluorophenyl)imidazol-1-yl]-5-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-1-methyl-4-(1,1,2,2,2-pentadeuterioethyl)-4H-[1,2,4]triazolo[4,3-f]pteridine
• SMILES: [2H]C([2H])([2H])C([2H])([2H])[C@@H]1c2nnc(C)n2-c2cnc(-n3ccnc3-c3cccc(F)c3)nc2N1C([2H])(C([2H])([2H])[2H])C([2H])([2H])[2H]
• InChI: InChI=1S/C22H23FN8/c1-5-17-21-28-27-14(4)31(21)18-12-25-22(26-20(18)30(17)13(2)3)29-10-9-24-19(29)15-7-6-8-16(23)11-15/h6-13,17H,5H2,1-4H3/t17-/m1/s1/i1D3,2D3,3D3,5D2,13D
• InChIKey: SZKLWTGTSWQMLC-JYHXVEOHSA-N
• XLogP: 4.04
• TPSA: 77.55 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	430.55
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (4R)-7-[2-(3-fluorophenyl)imidazol-1-yl]-5-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-1-methyl-4-(1,1,2,2,2-pentadeuterioethyl)-4H-[1,2,4]triazolo[4,3-f]pteridine?

The IUPAC name of (4R)-7-[2-(3-fluorophenyl)imidazol-1-yl]-5-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-1-methyl-4-(1,1,2,2,2-pentadeuterioethyl)-4H-[1,2,4]triazolo[4,3-f]pteridine (CID 87423224) is (4R)-7-[2-(3-fluorophenyl)imidazol-1-yl]-5-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-1-methyl-4-(1,1,2,2,2-pentadeuterioethyl)-4H-[1,2,4]triazolo[4,3-f]pteridine.

What is the SMILES notation for (4R)-7-[2-(3-fluorophenyl)imidazol-1-yl]-5-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-1-methyl-4-(1,1,2,2,2-pentadeuterioethyl)-4H-[1,2,4]triazolo[4,3-f]pteridine?

The canonical SMILES for (4R)-7-[2-(3-fluorophenyl)imidazol-1-yl]-5-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-1-methyl-4-(1,1,2,2,2-pentadeuterioethyl)-4H-[1,2,4]triazolo[4,3-f]pteridine is [2H]C([2H])([2H])C([2H])([2H])[C@@H]1c2nnc(C)n2-c2cnc(-n3ccnc3-c3cccc(F)c3)nc2N1C([2H])(C([2H])([2H])[2H])C([2H])([2H])[2H].

What is the InChIKey of (4R)-7-[2-(3-fluorophenyl)imidazol-1-yl]-5-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-1-methyl-4-(1,1,2,2,2-pentadeuterioethyl)-4H-[1,2,4]triazolo[4,3-f]pteridine?

The InChIKey is SZKLWTGTSWQMLC-JYHXVEOHSA-N. The full InChI is InChI=1S/C22H23FN8/c1-5-17-21-28-27-14(4)31(21)18-12-25-22(26-20(18)30(17)13(2)3)29-10-9-24-19(29)15-7-6-8-16(23)11-15/h6-13,17H,5H2,1-4H3/t17-/m1/s1/i1D3,2D3,3D3,5D2,13D.

What are the key properties of (4R)-7-[2-(3-fluorophenyl)imidazol-1-yl]-5-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-1-methyl-4-(1,1,2,2,2-pentadeuterioethyl)-4H-[1,2,4]triazolo[4,3-f]pteridine?

(4R)-7-[2-(3-fluorophenyl)imidazol-1-yl]-5-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-1-methyl-4-(1,1,2,2,2-pentadeuterioethyl)-4H-[1,2,4]triazolo[4,3-f]pteridine has a molecular weight of 430.55 g/mol, XLogP of 4.04, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-7-[2-(3-fluorophenyl)imidazol-1-yl]-5-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-1-methyl-4-(1,1,2,2,2-pentadeuterioethyl)-4H-[1,2,4]triazolo[4,3-f]pteridine is sourced from PubChem (CID 87423224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).