(6R,7R)-7-amino-3-[[1-[[1-[2-(3-fluoro-4-hydroxyanilino)-2-oxoethyl]pyridin-1-ium-3-yl]methyl]-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;2,2,2-trifluoroacetic acid

C28H25F4N5O8S — CID 173319137

About (6R,7R)-7-amino-3-[[1-[[1-[2-(3-fluoro-4-hydroxyanilino)-2-oxoethyl]pyridin-1-ium-3-yl]methyl]-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;2,2,2-trifluoroacetic acid

(6R,7R)-7-amino-3-[[1-[[1-[2-(3-fluoro-4-hydroxyanilino)-2-oxoethyl]pyridin-1-ium-3-yl]methyl]-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;2,2,2-trifluoroacetic acid (PubChem CID 173319137) has the molecular formula C28H25F4N5O8S and a molecular weight of 667.59 g/mol. Its IUPAC name is (6R,7R)-7-amino-3-[[1-[[1-[2-(3-fluoro-4-hydroxyanilino)-2-oxoethyl]pyridin-1-ium-3-yl]methyl]-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: (6R,7R)-7-amino-3-[[1-[[1-[2-(3-fluoro-4-hydroxyanilino)-2-oxoethyl]pyridin-1-ium-3-yl]methyl]-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;2,2,2-trifluoroacetic acid
• PubChem CID: 173319137
• Molecular Formula: C28H25F4N5O8S
• Molecular Weight: 667.59 g/mol
• Exact Mass: 667.14
• IUPAC Name: (6R,7R)-7-amino-3-[[1-[[1-[2-(3-fluoro-4-hydroxyanilino)-2-oxoethyl]pyridin-1-ium-3-yl]methyl]-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;2,2,2-trifluoroacetic acid
• SMILES: N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C=C3CCN(Cc4ccc[n+](CC(=O)Nc5ccc(O)c(F)c5)c4)C3=O)CS[C@H]12.O=C(O)C(F)(F)F
• InChI: InChI=1S/C26H24FN5O6S.C2HF3O2/c27-18-9-17(3-4-19(18)33)29-20(34)12-30-6-1-2-14(10-30)11-31-7-5-15(23(31)35)8-16-13-39-25-21(28)24(36)32(25)22(16)26(37)38;3-2(4,5)1(6)7/h1-4,6,8-10,21,25H,5,7,11-13,28H2,(H2-,29,33,34,37,38);(H,6,7)/t21-,25-;/m1./s1
• InChIKey: MDKOILAODGJNTK-UPWLLONGSA-N
• XLogP: -0.00
• TPSA: 197.28 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	667.59
LogP ≤ 5	-0.00
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6R,7R)-7-amino-3-[[1-[[1-[2-(3-fluoro-4-hydroxyanilino)-2-oxoethyl]pyridin-1-ium-3-yl]methyl]-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;2,2,2-trifluoroacetic acid?

The IUPAC name of (6R,7R)-7-amino-3-[[1-[[1-[2-(3-fluoro-4-hydroxyanilino)-2-oxoethyl]pyridin-1-ium-3-yl]methyl]-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;2,2,2-trifluoroacetic acid (CID 173319137) is (6R,7R)-7-amino-3-[[1-[[1-[2-(3-fluoro-4-hydroxyanilino)-2-oxoethyl]pyridin-1-ium-3-yl]methyl]-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;2,2,2-trifluoroacetic acid.

What is the SMILES notation for (6R,7R)-7-amino-3-[[1-[[1-[2-(3-fluoro-4-hydroxyanilino)-2-oxoethyl]pyridin-1-ium-3-yl]methyl]-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;2,2,2-trifluoroacetic acid?

The canonical SMILES for (6R,7R)-7-amino-3-[[1-[[1-[2-(3-fluoro-4-hydroxyanilino)-2-oxoethyl]pyridin-1-ium-3-yl]methyl]-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;2,2,2-trifluoroacetic acid is N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C=C3CCN(Cc4ccc[n+](CC(=O)Nc5ccc(O)c(F)c5)c4)C3=O)CS[C@H]12.O=C(O)C(F)(F)F.

What is the InChIKey of (6R,7R)-7-amino-3-[[1-[[1-[2-(3-fluoro-4-hydroxyanilino)-2-oxoethyl]pyridin-1-ium-3-yl]methyl]-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;2,2,2-trifluoroacetic acid?

The InChIKey is MDKOILAODGJNTK-UPWLLONGSA-N. The full InChI is InChI=1S/C26H24FN5O6S.C2HF3O2/c27-18-9-17(3-4-19(18)33)29-20(34)12-30-6-1-2-14(10-30)11-31-7-5-15(23(31)35)8-16-13-39-25-21(28)24(36)32(25)22(16)26(37)38;3-2(4,5)1(6)7/h1-4,6,8-10,21,25H,5,7,11-13,28H2,(H2-,29,33,34,37,38);(H,6,7)/t21-,25-;/m1./s1.

What are the key properties of (6R,7R)-7-amino-3-[[1-[[1-[2-(3-fluoro-4-hydroxyanilino)-2-oxoethyl]pyridin-1-ium-3-yl]methyl]-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;2,2,2-trifluoroacetic acid?

(6R,7R)-7-amino-3-[[1-[[1-[2-(3-fluoro-4-hydroxyanilino)-2-oxoethyl]pyridin-1-ium-3-yl]methyl]-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;2,2,2-trifluoroacetic acid has a molecular weight of 667.59 g/mol, XLogP of -0.00, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-7-amino-3-[[1-[[1-[2-(3-fluoro-4-hydroxyanilino)-2-oxoethyl]pyridin-1-ium-3-yl]methyl]-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 173319137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).