tert-butyl 6-cyano-6-[5-[4-[(5S)-5-[[(2,2-difluoroacetyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate

C28H28F3N5O5 — CID 68616340

About tert-butyl 6-cyano-6-[5-[4-[(5S)-5-[[(2,2-difluoroacetyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate

tert-butyl 6-cyano-6-[5-[4-[(5S)-5-[[(2,2-difluoroacetyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate (PubChem CID 68616340) has the molecular formula C28H28F3N5O5 and a molecular weight of 571.56 g/mol. Its IUPAC name is tert-butyl 6-cyano-6-[5-[4-[(5S)-5-[[(2,2-difluoroacetyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 6-cyano-6-[5-[4-[(5S)-5-[[(2,2-difluoroacetyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
• PubChem CID: 68616340
• Molecular Formula: C28H28F3N5O5
• Molecular Weight: 571.56 g/mol
• Exact Mass: 571.20
• IUPAC Name: tert-butyl 6-cyano-6-[5-[4-[(5S)-5-[[(2,2-difluoroacetyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CC2C(C1)C2(C#N)c1ccc(-c2ccc(N3C[C@H](CNC(=O)C(F)F)OC3=O)cc2F)cn1
• InChI: InChI=1S/C28H28F3N5O5/c1-27(2,3)41-25(38)35-12-19-20(13-35)28(19,14-32)22-7-4-15(9-33-22)18-6-5-16(8-21(18)29)36-11-17(40-26(36)39)10-34-24(37)23(30)31/h4-9,17,19-20,23H,10-13H2,1-3H3,(H,34,37)/t17-,19?,20?,28?/m0/s1
• InChIKey: JGBGRQICJJUIOX-IKNOTIKPSA-N
• XLogP: 3.85
• TPSA: 124.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.56
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-cyano-6-[5-[4-[(5S)-5-[[(2,2-difluoroacetyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate?

The IUPAC name of tert-butyl 6-cyano-6-[5-[4-[(5S)-5-[[(2,2-difluoroacetyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate (CID 68616340) is tert-butyl 6-cyano-6-[5-[4-[(5S)-5-[[(2,2-difluoroacetyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate.

What is the SMILES notation for tert-butyl 6-cyano-6-[5-[4-[(5S)-5-[[(2,2-difluoroacetyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate?

The canonical SMILES for tert-butyl 6-cyano-6-[5-[4-[(5S)-5-[[(2,2-difluoroacetyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate is CC(C)(C)OC(=O)N1CC2C(C1)C2(C#N)c1ccc(-c2ccc(N3C[C@H](CNC(=O)C(F)F)OC3=O)cc2F)cn1.

What is the InChIKey of tert-butyl 6-cyano-6-[5-[4-[(5S)-5-[[(2,2-difluoroacetyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate?

The InChIKey is JGBGRQICJJUIOX-IKNOTIKPSA-N. The full InChI is InChI=1S/C28H28F3N5O5/c1-27(2,3)41-25(38)35-12-19-20(13-35)28(19,14-32)22-7-4-15(9-33-22)18-6-5-16(8-21(18)29)36-11-17(40-26(36)39)10-34-24(37)23(30)31/h4-9,17,19-20,23H,10-13H2,1-3H3,(H,34,37)/t17-,19?,20?,28?/m0/s1.

What are the key properties of tert-butyl 6-cyano-6-[5-[4-[(5S)-5-[[(2,2-difluoroacetyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate?

tert-butyl 6-cyano-6-[5-[4-[(5S)-5-[[(2,2-difluoroacetyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate has a molecular weight of 571.56 g/mol, XLogP of 3.85, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 6-cyano-6-[5-[4-[(5S)-5-[[(2,2-difluoroacetyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate is sourced from PubChem (CID 68616340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).