[(1S,5S)-1-(3-aminoaziridin-2-yl)-3-azabicyclo[3.1.0]hexan-3-yl]-[5-ethylsulfonyl-2-[(2R)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanol

C19H26F3N3O4S — CID 163803326

About [(1S,5S)-1-(3-aminoaziridin-2-yl)-3-azabicyclo[3.1.0]hexan-3-yl]-[5-ethylsulfonyl-2-[(2R)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanol

[(1S,5S)-1-(3-aminoaziridin-2-yl)-3-azabicyclo[3.1.0]hexan-3-yl]-[5-ethylsulfonyl-2-[(2R)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanol (PubChem CID 163803326) has the molecular formula C19H26F3N3O4S and a molecular weight of 449.50 g/mol. Its IUPAC name is [(1S,5S)-1-(3-aminoaziridin-2-yl)-3-azabicyclo[3.1.0]hexan-3-yl]-[5-ethylsulfonyl-2-[(2R)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanol.

Molecular Properties

• Compound Name: [(1S,5S)-1-(3-aminoaziridin-2-yl)-3-azabicyclo[3.1.0]hexan-3-yl]-[5-ethylsulfonyl-2-[(2R)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanol
• PubChem CID: 163803326
• Molecular Formula: C19H26F3N3O4S
• Molecular Weight: 449.50 g/mol
• Exact Mass: 449.16
• IUPAC Name: [(1S,5S)-1-(3-aminoaziridin-2-yl)-3-azabicyclo[3.1.0]hexan-3-yl]-[5-ethylsulfonyl-2-[(2R)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanol
• SMILES: CCS(=O)(=O)c1ccc(O[C@H](C)C(F)(F)F)c(C(O)N2C[C@H]3C[C@@]3(C3NC3N)C2)c1
• InChI: InChI=1S/C19H26F3N3O4S/c1-3-30(27,28)12-4-5-14(29-10(2)19(20,21)22)13(6-12)17(26)25-8-11-7-18(11,9-25)15-16(23)24-15/h4-6,10-11,15-17,24,26H,3,7-9,23H2,1-2H3/t10-,11-,15?,16?,17?,18-/m1/s1
• InChIKey: NGWBZPVNAAHQSQ-FMYPWLQHSA-N
• XLogP: 1.38
• TPSA: 114.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	449.50
LogP ≤ 5	1.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S,5S)-1-(3-aminoaziridin-2-yl)-3-azabicyclo[3.1.0]hexan-3-yl]-[5-ethylsulfonyl-2-[(2R)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanol?

The IUPAC name of [(1S,5S)-1-(3-aminoaziridin-2-yl)-3-azabicyclo[3.1.0]hexan-3-yl]-[5-ethylsulfonyl-2-[(2R)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanol (CID 163803326) is [(1S,5S)-1-(3-aminoaziridin-2-yl)-3-azabicyclo[3.1.0]hexan-3-yl]-[5-ethylsulfonyl-2-[(2R)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanol.

What is the SMILES notation for [(1S,5S)-1-(3-aminoaziridin-2-yl)-3-azabicyclo[3.1.0]hexan-3-yl]-[5-ethylsulfonyl-2-[(2R)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanol?

The canonical SMILES for [(1S,5S)-1-(3-aminoaziridin-2-yl)-3-azabicyclo[3.1.0]hexan-3-yl]-[5-ethylsulfonyl-2-[(2R)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanol is CCS(=O)(=O)c1ccc(O[C@H](C)C(F)(F)F)c(C(O)N2C[C@H]3C[C@@]3(C3NC3N)C2)c1.

What is the InChIKey of [(1S,5S)-1-(3-aminoaziridin-2-yl)-3-azabicyclo[3.1.0]hexan-3-yl]-[5-ethylsulfonyl-2-[(2R)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanol?

The InChIKey is NGWBZPVNAAHQSQ-FMYPWLQHSA-N. The full InChI is InChI=1S/C19H26F3N3O4S/c1-3-30(27,28)12-4-5-14(29-10(2)19(20,21)22)13(6-12)17(26)25-8-11-7-18(11,9-25)15-16(23)24-15/h4-6,10-11,15-17,24,26H,3,7-9,23H2,1-2H3/t10-,11-,15?,16?,17?,18-/m1/s1.

What are the key properties of [(1S,5S)-1-(3-aminoaziridin-2-yl)-3-azabicyclo[3.1.0]hexan-3-yl]-[5-ethylsulfonyl-2-[(2R)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanol?

[(1S,5S)-1-(3-aminoaziridin-2-yl)-3-azabicyclo[3.1.0]hexan-3-yl]-[5-ethylsulfonyl-2-[(2R)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanol has a molecular weight of 449.50 g/mol, XLogP of 1.38, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,5S)-1-(3-aminoaziridin-2-yl)-3-azabicyclo[3.1.0]hexan-3-yl]-[5-ethylsulfonyl-2-[(2R)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanol is sourced from PubChem (CID 163803326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).