(1S,5S,6S)-3-amino-5-[2-fluoro-5-[[5-(2,2,2-trifluoroethoxy)pyrazine-2-carbonyl]amino]phenyl]-N-methoxy-N,5-dimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide

C22H22F4N6O4S — CID 118866337

About (1S,5S,6S)-3-amino-5-[2-fluoro-5-[[5-(2,2,2-trifluoroethoxy)pyrazine-2-carbonyl]amino]phenyl]-N-methoxy-N,5-dimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide

(1S,5S,6S)-3-amino-5-[2-fluoro-5-[[5-(2,2,2-trifluoroethoxy)pyrazine-2-carbonyl]amino]phenyl]-N-methoxy-N,5-dimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide (PubChem CID 118866337) has the molecular formula C22H22F4N6O4S and a molecular weight of 542.52 g/mol. Its IUPAC name is (1S,5S,6S)-3-amino-5-[2-fluoro-5-[[5-(2,2,2-trifluoroethoxy)pyrazine-2-carbonyl]amino]phenyl]-N-methoxy-N,5-dimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide.

Molecular Properties

• Compound Name: (1S,5S,6S)-3-amino-5-[2-fluoro-5-[[5-(2,2,2-trifluoroethoxy)pyrazine-2-carbonyl]amino]phenyl]-N-methoxy-N,5-dimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide
• PubChem CID: 118866337
• Molecular Formula: C22H22F4N6O4S
• Molecular Weight: 542.52 g/mol
• Exact Mass: 542.14
• IUPAC Name: (1S,5S,6S)-3-amino-5-[2-fluoro-5-[[5-(2,2,2-trifluoroethoxy)pyrazine-2-carbonyl]amino]phenyl]-N-methoxy-N,5-dimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide
• SMILES: CON(C)C(=O)[C@]12C[C@H]1[C@@](C)(c1cc(NC(=O)c3cnc(OCC(F)(F)F)cn3)ccc1F)N=C(N)S2
• InChI: InChI=1S/C22H22F4N6O4S/c1-20(15-7-21(15,37-19(27)31-20)18(34)32(2)35-3)12-6-11(4-5-13(12)23)30-17(33)14-8-29-16(9-28-14)36-10-22(24,25)26/h4-6,8-9,15H,7,10H2,1-3H3,(H2,27,31)(H,30,33)/t15-,20+,21-/m0/s1
• InChIKey: HWECPTSOHDYWEG-RVHYNSKXSA-N
• XLogP: 2.86
• TPSA: 132.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.52
LogP ≤ 5	2.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,5S,6S)-3-amino-5-[2-fluoro-5-[[5-(2,2,2-trifluoroethoxy)pyrazine-2-carbonyl]amino]phenyl]-N-methoxy-N,5-dimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide?

The IUPAC name of (1S,5S,6S)-3-amino-5-[2-fluoro-5-[[5-(2,2,2-trifluoroethoxy)pyrazine-2-carbonyl]amino]phenyl]-N-methoxy-N,5-dimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide (CID 118866337) is (1S,5S,6S)-3-amino-5-[2-fluoro-5-[[5-(2,2,2-trifluoroethoxy)pyrazine-2-carbonyl]amino]phenyl]-N-methoxy-N,5-dimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide.

What is the SMILES notation for (1S,5S,6S)-3-amino-5-[2-fluoro-5-[[5-(2,2,2-trifluoroethoxy)pyrazine-2-carbonyl]amino]phenyl]-N-methoxy-N,5-dimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide?

The canonical SMILES for (1S,5S,6S)-3-amino-5-[2-fluoro-5-[[5-(2,2,2-trifluoroethoxy)pyrazine-2-carbonyl]amino]phenyl]-N-methoxy-N,5-dimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide is CON(C)C(=O)[C@]12C[C@H]1[C@@](C)(c1cc(NC(=O)c3cnc(OCC(F)(F)F)cn3)ccc1F)N=C(N)S2.

What is the InChIKey of (1S,5S,6S)-3-amino-5-[2-fluoro-5-[[5-(2,2,2-trifluoroethoxy)pyrazine-2-carbonyl]amino]phenyl]-N-methoxy-N,5-dimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide?

The InChIKey is HWECPTSOHDYWEG-RVHYNSKXSA-N. The full InChI is InChI=1S/C22H22F4N6O4S/c1-20(15-7-21(15,37-19(27)31-20)18(34)32(2)35-3)12-6-11(4-5-13(12)23)30-17(33)14-8-29-16(9-28-14)36-10-22(24,25)26/h4-6,8-9,15H,7,10H2,1-3H3,(H2,27,31)(H,30,33)/t15-,20+,21-/m0/s1.

What are the key properties of (1S,5S,6S)-3-amino-5-[2-fluoro-5-[[5-(2,2,2-trifluoroethoxy)pyrazine-2-carbonyl]amino]phenyl]-N-methoxy-N,5-dimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide?

(1S,5S,6S)-3-amino-5-[2-fluoro-5-[[5-(2,2,2-trifluoroethoxy)pyrazine-2-carbonyl]amino]phenyl]-N-methoxy-N,5-dimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide has a molecular weight of 542.52 g/mol, XLogP of 2.86, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,5S,6S)-3-amino-5-[2-fluoro-5-[[5-(2,2,2-trifluoroethoxy)pyrazine-2-carbonyl]amino]phenyl]-N-methoxy-N,5-dimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide is sourced from PubChem (CID 118866337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).