[3-[[(5R)-3-[3-fluoro-4-[6-(1-methyltetrazol-5-yl)-3-pyridinyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methoxy]-3-oxopropyl]azanium;trifluoromethanesulfonate

C21H21F4N7O7S — CID 157272396

About [3-[[(5R)-3-[3-fluoro-4-[6-(1-methyltetrazol-5-yl)-3-pyridinyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methoxy]-3-oxopropyl]azanium;trifluoromethanesulfonate

[3-[[(5R)-3-[3-fluoro-4-[6-(1-methyltetrazol-5-yl)-3-pyridinyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methoxy]-3-oxopropyl]azanium;trifluoromethanesulfonate (PubChem CID 157272396) has the molecular formula C21H21F4N7O7S and a molecular weight of 591.50 g/mol. Its IUPAC name is [3-[[(5R)-3-[3-fluoro-4-[6-(1-methyltetrazol-5-yl)-3-pyridinyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methoxy]-3-oxopropyl]azanium;trifluoromethanesulfonate.

Molecular Properties

• Compound Name: [3-[[(5R)-3-[3-fluoro-4-[6-(1-methyltetrazol-5-yl)-3-pyridinyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methoxy]-3-oxopropyl]azanium;trifluoromethanesulfonate
• PubChem CID: 157272396
• Molecular Formula: C21H21F4N7O7S
• Molecular Weight: 591.50 g/mol
• Exact Mass: 591.12
• IUPAC Name: [3-[[(5R)-3-[3-fluoro-4-[6-(1-methyltetrazol-5-yl)-3-pyridinyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methoxy]-3-oxopropyl]azanium;trifluoromethanesulfonate
• SMILES: Cn1nnnc1-c1ccc(-c2ccc(N3C[C@H](COC(=O)CC[NH3+])OC3=O)cc2F)cn1.O=S(=O)([O-])C(F)(F)F
• InChI: InChI=1S/C20H20FN7O4.CHF3O3S/c1-27-19(24-25-26-27)17-5-2-12(9-23-17)15-4-3-13(8-16(15)21)28-10-14(32-20(28)30)11-31-18(29)6-7-22;2-1(3,4)8(5,6)7/h2-5,8-9,14H,6-7,10-11,22H2,1H3;(H,5,6,7)/t14-;/m1./s1
• InChIKey: AYRQBYKIZRESIZ-PFEQFJNWSA-N
• XLogP: 0.63
• TPSA: 197.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.50
LogP ≤ 5	0.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[[(5R)-3-[3-fluoro-4-[6-(1-methyltetrazol-5-yl)-3-pyridinyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methoxy]-3-oxopropyl]azanium;trifluoromethanesulfonate?

The IUPAC name of [3-[[(5R)-3-[3-fluoro-4-[6-(1-methyltetrazol-5-yl)-3-pyridinyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methoxy]-3-oxopropyl]azanium;trifluoromethanesulfonate (CID 157272396) is [3-[[(5R)-3-[3-fluoro-4-[6-(1-methyltetrazol-5-yl)-3-pyridinyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methoxy]-3-oxopropyl]azanium;trifluoromethanesulfonate.

What is the SMILES notation for [3-[[(5R)-3-[3-fluoro-4-[6-(1-methyltetrazol-5-yl)-3-pyridinyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methoxy]-3-oxopropyl]azanium;trifluoromethanesulfonate?

The canonical SMILES for [3-[[(5R)-3-[3-fluoro-4-[6-(1-methyltetrazol-5-yl)-3-pyridinyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methoxy]-3-oxopropyl]azanium;trifluoromethanesulfonate is Cn1nnnc1-c1ccc(-c2ccc(N3C[C@H](COC(=O)CC[NH3+])OC3=O)cc2F)cn1.O=S(=O)([O-])C(F)(F)F.

What is the InChIKey of [3-[[(5R)-3-[3-fluoro-4-[6-(1-methyltetrazol-5-yl)-3-pyridinyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methoxy]-3-oxopropyl]azanium;trifluoromethanesulfonate?

The InChIKey is AYRQBYKIZRESIZ-PFEQFJNWSA-N. The full InChI is InChI=1S/C20H20FN7O4.CHF3O3S/c1-27-19(24-25-26-27)17-5-2-12(9-23-17)15-4-3-13(8-16(15)21)28-10-14(32-20(28)30)11-31-18(29)6-7-22;2-1(3,4)8(5,6)7/h2-5,8-9,14H,6-7,10-11,22H2,1H3;(H,5,6,7)/t14-;/m1./s1.

What are the key properties of [3-[[(5R)-3-[3-fluoro-4-[6-(1-methyltetrazol-5-yl)-3-pyridinyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methoxy]-3-oxopropyl]azanium;trifluoromethanesulfonate?

[3-[[(5R)-3-[3-fluoro-4-[6-(1-methyltetrazol-5-yl)-3-pyridinyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methoxy]-3-oxopropyl]azanium;trifluoromethanesulfonate has a molecular weight of 591.50 g/mol, XLogP of 0.63, 7 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[(5R)-3-[3-fluoro-4-[6-(1-methyltetrazol-5-yl)-3-pyridinyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methoxy]-3-oxopropyl]azanium;trifluoromethanesulfonate is sourced from PubChem (CID 157272396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).