[(2S,3S)-4-(2,2-dimethylhydrazinyl)-3-[4-(4-fluorophenyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1,4-dioxobutan-2-yl]azanium

C22H27F2N4O2+ — CID 91895769

About [(2S,3S)-4-(2,2-dimethylhydrazinyl)-3-[4-(4-fluorophenyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1,4-dioxobutan-2-yl]azanium

[(2S,3S)-4-(2,2-dimethylhydrazinyl)-3-[4-(4-fluorophenyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1,4-dioxobutan-2-yl]azanium (PubChem CID 91895769) has the molecular formula C22H27F2N4O2+ and a molecular weight of 417.48 g/mol. Its IUPAC name is [(2S,3S)-4-(2,2-dimethylhydrazinyl)-3-[4-(4-fluorophenyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1,4-dioxobutan-2-yl]azanium.

Molecular Properties

• Compound Name: [(2S,3S)-4-(2,2-dimethylhydrazinyl)-3-[4-(4-fluorophenyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1,4-dioxobutan-2-yl]azanium
• PubChem CID: 91895769
• Molecular Formula: C22H27F2N4O2+
• Molecular Weight: 417.48 g/mol
• Exact Mass: 417.21
• IUPAC Name: [(2S,3S)-4-(2,2-dimethylhydrazinyl)-3-[4-(4-fluorophenyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1,4-dioxobutan-2-yl]azanium
• SMILES: CN(C)NC(=O)[C@@H](c1ccc(-c2ccc(F)cc2)cc1)[C@H]([NH3+])C(=O)N1CC[C@H](F)C1
• InChI: InChI=1S/C22H26F2N4O2/c1-27(2)26-21(29)19(20(25)22(30)28-12-11-18(24)13-28)16-5-3-14(4-6-16)15-7-9-17(23)10-8-15/h3-10,18-20H,11-13,25H2,1-2H3,(H,26,29)/p+1/t18-,19-,20-/m0/s1
• InChIKey: RPGAKTVFKMPMOQ-UFYCRDLUSA-O
• XLogP: 1.35
• TPSA: 80.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	417.48
LogP ≤ 5	1.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-4-(2,2-dimethylhydrazinyl)-3-[4-(4-fluorophenyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1,4-dioxobutan-2-yl]azanium?

The IUPAC name of [(2S,3S)-4-(2,2-dimethylhydrazinyl)-3-[4-(4-fluorophenyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1,4-dioxobutan-2-yl]azanium (CID 91895769) is [(2S,3S)-4-(2,2-dimethylhydrazinyl)-3-[4-(4-fluorophenyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1,4-dioxobutan-2-yl]azanium.

What is the SMILES notation for [(2S,3S)-4-(2,2-dimethylhydrazinyl)-3-[4-(4-fluorophenyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1,4-dioxobutan-2-yl]azanium?

The canonical SMILES for [(2S,3S)-4-(2,2-dimethylhydrazinyl)-3-[4-(4-fluorophenyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1,4-dioxobutan-2-yl]azanium is CN(C)NC(=O)[C@@H](c1ccc(-c2ccc(F)cc2)cc1)[C@H]([NH3+])C(=O)N1CC[C@H](F)C1.

What is the InChIKey of [(2S,3S)-4-(2,2-dimethylhydrazinyl)-3-[4-(4-fluorophenyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1,4-dioxobutan-2-yl]azanium?

The InChIKey is RPGAKTVFKMPMOQ-UFYCRDLUSA-O. The full InChI is InChI=1S/C22H26F2N4O2/c1-27(2)26-21(29)19(20(25)22(30)28-12-11-18(24)13-28)16-5-3-14(4-6-16)15-7-9-17(23)10-8-15/h3-10,18-20H,11-13,25H2,1-2H3,(H,26,29)/p+1/t18-,19-,20-/m0/s1.

What are the key properties of [(2S,3S)-4-(2,2-dimethylhydrazinyl)-3-[4-(4-fluorophenyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1,4-dioxobutan-2-yl]azanium?

[(2S,3S)-4-(2,2-dimethylhydrazinyl)-3-[4-(4-fluorophenyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1,4-dioxobutan-2-yl]azanium has a molecular weight of 417.48 g/mol, XLogP of 1.35, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S)-4-(2,2-dimethylhydrazinyl)-3-[4-(4-fluorophenyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1,4-dioxobutan-2-yl]azanium is sourced from PubChem (CID 91895769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).