3-amino-2-[[2-[4-(4-fluorophenyl)-5-pyridin-4-yl-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]methyl]-2-methyl-3-oxopropanoic acid

C24H25FN4O5 — CID 154441980

About 3-amino-2-[[2-[4-(4-fluorophenyl)-5-pyridin-4-yl-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]methyl]-2-methyl-3-oxopropanoic acid

3-amino-2-[[2-[4-(4-fluorophenyl)-5-pyridin-4-yl-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]methyl]-2-methyl-3-oxopropanoic acid (PubChem CID 154441980) has the molecular formula C24H25FN4O5 and a molecular weight of 468.49 g/mol. Its IUPAC name is 3-amino-2-[[2-[4-(4-fluorophenyl)-5-pyridin-4-yl-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]methyl]-2-methyl-3-oxopropanoic acid.

Molecular Properties

• Compound Name: 3-amino-2-[[2-[4-(4-fluorophenyl)-5-pyridin-4-yl-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]methyl]-2-methyl-3-oxopropanoic acid
• PubChem CID: 154441980
• Molecular Formula: C24H25FN4O5
• Molecular Weight: 468.49 g/mol
• Exact Mass: 468.18
• IUPAC Name: 3-amino-2-[[2-[4-(4-fluorophenyl)-5-pyridin-4-yl-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]methyl]-2-methyl-3-oxopropanoic acid
• SMILES: CC1(CC(C)(C(N)=O)C(=O)O)COC(c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)OC1
• InChI: InChI=1S/C24H25FN4O5/c1-23(11-24(2,21(26)30)22(31)32)12-33-20(34-13-23)19-28-17(14-3-5-16(25)6-4-14)18(29-19)15-7-9-27-10-8-15/h3-10,20H,11-13H2,1-2H3,(H2,26,30)(H,28,29)(H,31,32)
• InChIKey: RRTWXZJXZMFDHS-UHFFFAOYSA-N
• XLogP: 3.30
• TPSA: 140.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	468.49
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-[[2-[4-(4-fluorophenyl)-5-pyridin-4-yl-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]methyl]-2-methyl-3-oxopropanoic acid?

The IUPAC name of 3-amino-2-[[2-[4-(4-fluorophenyl)-5-pyridin-4-yl-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]methyl]-2-methyl-3-oxopropanoic acid (CID 154441980) is 3-amino-2-[[2-[4-(4-fluorophenyl)-5-pyridin-4-yl-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]methyl]-2-methyl-3-oxopropanoic acid.

What is the SMILES notation for 3-amino-2-[[2-[4-(4-fluorophenyl)-5-pyridin-4-yl-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]methyl]-2-methyl-3-oxopropanoic acid?

The canonical SMILES for 3-amino-2-[[2-[4-(4-fluorophenyl)-5-pyridin-4-yl-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]methyl]-2-methyl-3-oxopropanoic acid is CC1(CC(C)(C(N)=O)C(=O)O)COC(c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)OC1.

What is the InChIKey of 3-amino-2-[[2-[4-(4-fluorophenyl)-5-pyridin-4-yl-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]methyl]-2-methyl-3-oxopropanoic acid?

The InChIKey is RRTWXZJXZMFDHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN4O5/c1-23(11-24(2,21(26)30)22(31)32)12-33-20(34-13-23)19-28-17(14-3-5-16(25)6-4-14)18(29-19)15-7-9-27-10-8-15/h3-10,20H,11-13H2,1-2H3,(H2,26,30)(H,28,29)(H,31,32).

What are the key properties of 3-amino-2-[[2-[4-(4-fluorophenyl)-5-pyridin-4-yl-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]methyl]-2-methyl-3-oxopropanoic acid?

3-amino-2-[[2-[4-(4-fluorophenyl)-5-pyridin-4-yl-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]methyl]-2-methyl-3-oxopropanoic acid has a molecular weight of 468.49 g/mol, XLogP of 3.30, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-2-[[2-[4-(4-fluorophenyl)-5-pyridin-4-yl-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]methyl]-2-methyl-3-oxopropanoic acid is sourced from PubChem (CID 154441980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).