sodium [(2S,5R)-7-oxo-2-[N-[6-(trifluoromethyl)pyridine-3-carbonyl]carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate

C14H13F3N5NaO6S — CID 166061152

About sodium [(2S,5R)-7-oxo-2-[N-[6-(trifluoromethyl)pyridine-3-carbonyl]carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate

sodium [(2S,5R)-7-oxo-2-[N-[6-(trifluoromethyl)pyridine-3-carbonyl]carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate (PubChem CID 166061152) has the molecular formula C14H13F3N5NaO6S and a molecular weight of 459.34 g/mol. Its IUPAC name is sodium [(2S,5R)-7-oxo-2-[N-[6-(trifluoromethyl)pyridine-3-carbonyl]carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate.

Molecular Properties

• Compound Name: sodium [(2S,5R)-7-oxo-2-[N-[6-(trifluoromethyl)pyridine-3-carbonyl]carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
• PubChem CID: 166061152
• Molecular Formula: C14H13F3N5NaO6S
• Molecular Weight: 459.34 g/mol
• Exact Mass: 459.04
• IUPAC Name: sodium [(2S,5R)-7-oxo-2-[N-[6-(trifluoromethyl)pyridine-3-carbonyl]carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
• SMILES: [H]/N=C(\NC(=O)c1ccc(C(F)(F)F)nc1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)[O-].[Na+]
• InChI: InChI=1S/C14H14F3N5O6S.Na/c15-14(16,17)10-4-1-7(5-19-10)12(23)20-11(18)9-3-2-8-6-21(9)13(24)22(8)28-29(25,26)27;/h1,4-5,8-9H,2-3,6H2,(H2,18,20,23)(H,25,26,27);/q;+1/p-1/t8-,9+;/m1./s1
• InChIKey: QTEIZAZNBHFORZ-RJUBDTSPSA-M
• XLogP: -2.53
• TPSA: 155.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	459.34
LogP ≤ 5	-2.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium [(2S,5R)-7-oxo-2-[N-[6-(trifluoromethyl)pyridine-3-carbonyl]carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate?

The IUPAC name of sodium [(2S,5R)-7-oxo-2-[N-[6-(trifluoromethyl)pyridine-3-carbonyl]carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate (CID 166061152) is sodium [(2S,5R)-7-oxo-2-[N-[6-(trifluoromethyl)pyridine-3-carbonyl]carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate.

What is the SMILES notation for sodium [(2S,5R)-7-oxo-2-[N-[6-(trifluoromethyl)pyridine-3-carbonyl]carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate?

The canonical SMILES for sodium [(2S,5R)-7-oxo-2-[N-[6-(trifluoromethyl)pyridine-3-carbonyl]carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate is [H]/N=C(\NC(=O)c1ccc(C(F)(F)F)nc1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)[O-].[Na+].

What is the InChIKey of sodium [(2S,5R)-7-oxo-2-[N-[6-(trifluoromethyl)pyridine-3-carbonyl]carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate?

The InChIKey is QTEIZAZNBHFORZ-RJUBDTSPSA-M. The full InChI is InChI=1S/C14H14F3N5O6S.Na/c15-14(16,17)10-4-1-7(5-19-10)12(23)20-11(18)9-3-2-8-6-21(9)13(24)22(8)28-29(25,26)27;/h1,4-5,8-9H,2-3,6H2,(H2,18,20,23)(H,25,26,27);/q;+1/p-1/t8-,9+;/m1./s1.

What are the key properties of sodium [(2S,5R)-7-oxo-2-[N-[6-(trifluoromethyl)pyridine-3-carbonyl]carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate?

sodium [(2S,5R)-7-oxo-2-[N-[6-(trifluoromethyl)pyridine-3-carbonyl]carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate has a molecular weight of 459.34 g/mol, XLogP of -2.53, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for sodium [(2S,5R)-7-oxo-2-[N-[6-(trifluoromethyl)pyridine-3-carbonyl]carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate is sourced from PubChem (CID 166061152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).