methyl (1S,5S,6S)-5-[5-[(Z)-2-(5-cyano-2-pyridinyl)-2-fluoroethenyl]-2-fluoro-3-pyridinyl]-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl-(2-trimethylsilylethoxymethyl)amino]-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylate

C32H39F2N5O5SSi — CID 140892467

About methyl (1S,5S,6S)-5-[5-[(Z)-2-(5-cyano-2-pyridinyl)-2-fluoroethenyl]-2-fluoro-3-pyridinyl]-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl-(2-trimethylsilylethoxymethyl)amino]-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylate

methyl (1S,5S,6S)-5-[5-[(Z)-2-(5-cyano-2-pyridinyl)-2-fluoroethenyl]-2-fluoro-3-pyridinyl]-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl-(2-trimethylsilylethoxymethyl)amino]-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylate (PubChem CID 140892467) has the molecular formula C32H39F2N5O5SSi and a molecular weight of 671.84 g/mol. Its IUPAC name is methyl (1S,5S,6S)-5-[5-[(Z)-2-(5-cyano-2-pyridinyl)-2-fluoroethenyl]-2-fluoro-3-pyridinyl]-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl-(2-trimethylsilylethoxymethyl)amino]-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylate.

Molecular Properties

• Compound Name: methyl (1S,5S,6S)-5-[5-[(Z)-2-(5-cyano-2-pyridinyl)-2-fluoroethenyl]-2-fluoro-3-pyridinyl]-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl-(2-trimethylsilylethoxymethyl)amino]-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylate
• PubChem CID: 140892467
• Molecular Formula: C32H39F2N5O5SSi
• Molecular Weight: 671.84 g/mol
• Exact Mass: 671.24
• IUPAC Name: methyl (1S,5S,6S)-5-[5-[(Z)-2-(5-cyano-2-pyridinyl)-2-fluoroethenyl]-2-fluoro-3-pyridinyl]-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl-(2-trimethylsilylethoxymethyl)amino]-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylate
• SMILES: COC(=O)[C@]12C[C@H]1[C@@](C)(c1cc(/C=C(\F)c3ccc(C#N)cn3)cnc1F)N=C(N(COCC[Si](C)(C)C)C(=O)OC(C)(C)C)S2
• InChI: InChI=1S/C32H39F2N5O5SSi/c1-30(2,3)44-29(41)39(19-43-11-12-46(6,7)8)28-38-31(4,25-15-32(25,45-28)27(40)42-5)22-13-21(18-37-26(22)34)14-23(33)24-10-9-20(16-35)17-36-24/h9-10,13-14,17-18,25H,11-12,15,19H2,1-8H3/b23-14-/t25-,31+,32-/m0/s1
• InChIKey: KOVLCNQHPNJYCC-TYIVWYKBSA-N
• XLogP: 6.75
• TPSA: 127.00 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	671.84
LogP ≤ 5	6.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (1S,5S,6S)-5-[5-[(Z)-2-(5-cyano-2-pyridinyl)-2-fluoroethenyl]-2-fluoro-3-pyridinyl]-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl-(2-trimethylsilylethoxymethyl)amino]-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylate?

The IUPAC name of methyl (1S,5S,6S)-5-[5-[(Z)-2-(5-cyano-2-pyridinyl)-2-fluoroethenyl]-2-fluoro-3-pyridinyl]-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl-(2-trimethylsilylethoxymethyl)amino]-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylate (CID 140892467) is methyl (1S,5S,6S)-5-[5-[(Z)-2-(5-cyano-2-pyridinyl)-2-fluoroethenyl]-2-fluoro-3-pyridinyl]-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl-(2-trimethylsilylethoxymethyl)amino]-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylate.

What is the SMILES notation for methyl (1S,5S,6S)-5-[5-[(Z)-2-(5-cyano-2-pyridinyl)-2-fluoroethenyl]-2-fluoro-3-pyridinyl]-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl-(2-trimethylsilylethoxymethyl)amino]-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylate?

The canonical SMILES for methyl (1S,5S,6S)-5-[5-[(Z)-2-(5-cyano-2-pyridinyl)-2-fluoroethenyl]-2-fluoro-3-pyridinyl]-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl-(2-trimethylsilylethoxymethyl)amino]-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylate is COC(=O)[C@]12C[C@H]1[C@@](C)(c1cc(/C=C(\F)c3ccc(C#N)cn3)cnc1F)N=C(N(COCC[Si](C)(C)C)C(=O)OC(C)(C)C)S2.

What is the InChIKey of methyl (1S,5S,6S)-5-[5-[(Z)-2-(5-cyano-2-pyridinyl)-2-fluoroethenyl]-2-fluoro-3-pyridinyl]-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl-(2-trimethylsilylethoxymethyl)amino]-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylate?

The InChIKey is KOVLCNQHPNJYCC-TYIVWYKBSA-N. The full InChI is InChI=1S/C32H39F2N5O5SSi/c1-30(2,3)44-29(41)39(19-43-11-12-46(6,7)8)28-38-31(4,25-15-32(25,45-28)27(40)42-5)22-13-21(18-37-26(22)34)14-23(33)24-10-9-20(16-35)17-36-24/h9-10,13-14,17-18,25H,11-12,15,19H2,1-8H3/b23-14-/t25-,31+,32-/m0/s1.

What are the key properties of methyl (1S,5S,6S)-5-[5-[(Z)-2-(5-cyano-2-pyridinyl)-2-fluoroethenyl]-2-fluoro-3-pyridinyl]-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl-(2-trimethylsilylethoxymethyl)amino]-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylate?

methyl (1S,5S,6S)-5-[5-[(Z)-2-(5-cyano-2-pyridinyl)-2-fluoroethenyl]-2-fluoro-3-pyridinyl]-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl-(2-trimethylsilylethoxymethyl)amino]-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylate has a molecular weight of 671.84 g/mol, XLogP of 6.75, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (1S,5S,6S)-5-[5-[(Z)-2-(5-cyano-2-pyridinyl)-2-fluoroethenyl]-2-fluoro-3-pyridinyl]-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl-(2-trimethylsilylethoxymethyl)amino]-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylate is sourced from PubChem (CID 140892467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).