sodium [(1R,5S)-3-[2-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]methanesulfinate

C15H18F3N4NaO3S — CID 175823881

About sodium [(1R,5S)-3-[2-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]methanesulfinate

sodium [(1R,5S)-3-[2-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]methanesulfinate (PubChem CID 175823881) has the molecular formula C15H18F3N4NaO3S and a molecular weight of 414.39 g/mol. Its IUPAC name is sodium [(1R,5S)-3-[2-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]methanesulfinate.

Molecular Properties

• Compound Name: sodium [(1R,5S)-3-[2-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]methanesulfinate
• PubChem CID: 175823881
• Molecular Formula: C15H18F3N4NaO3S
• Molecular Weight: 414.39 g/mol
• Exact Mass: 414.09
• IUPAC Name: sodium [(1R,5S)-3-[2-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]methanesulfinate
• SMILES: C[C@H]1[C@H](O)CN1c1nc(N2C[C@@H]3C(CS(=O)[O-])[C@@H]3C2)cc(C(F)(F)F)n1.[Na+]
• InChI: InChI=1S/C15H19F3N4O3S.Na/c1-7-11(23)5-22(7)14-19-12(15(16,17)18)2-13(20-14)21-3-8-9(4-21)10(8)6-26(24)25;/h2,7-11,23H,3-6H2,1H3,(H,24,25);/q;+1/p-1/t7-,8-,9+,10?,11+;/m0./s1
• InChIKey: WMPLXWZHLBXZDJ-SRAWGSJKSA-M
• XLogP: -2.37
• TPSA: 92.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	414.39
LogP ≤ 5	-2.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium [(1R,5S)-3-[2-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]methanesulfinate?

The IUPAC name of sodium [(1R,5S)-3-[2-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]methanesulfinate (CID 175823881) is sodium [(1R,5S)-3-[2-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]methanesulfinate.

What is the SMILES notation for sodium [(1R,5S)-3-[2-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]methanesulfinate?

The canonical SMILES for sodium [(1R,5S)-3-[2-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]methanesulfinate is C[C@H]1[C@H](O)CN1c1nc(N2C[C@@H]3C(CS(=O)[O-])[C@@H]3C2)cc(C(F)(F)F)n1.[Na+].

What is the InChIKey of sodium [(1R,5S)-3-[2-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]methanesulfinate?

The InChIKey is WMPLXWZHLBXZDJ-SRAWGSJKSA-M. The full InChI is InChI=1S/C15H19F3N4O3S.Na/c1-7-11(23)5-22(7)14-19-12(15(16,17)18)2-13(20-14)21-3-8-9(4-21)10(8)6-26(24)25;/h2,7-11,23H,3-6H2,1H3,(H,24,25);/q;+1/p-1/t7-,8-,9+,10?,11+;/m0./s1.

What are the key properties of sodium [(1R,5S)-3-[2-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]methanesulfinate?

sodium [(1R,5S)-3-[2-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]methanesulfinate has a molecular weight of 414.39 g/mol, XLogP of -2.37, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for sodium [(1R,5S)-3-[2-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]methanesulfinate is sourced from PubChem (CID 175823881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).