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

C17H22F3N4NaO2S — CID 175815171

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

sodium [(1R,5S)-3-[2-[(2S)-2-methylpiperidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]methanesulfinate (PubChem CID 175815171) has the molecular formula C17H22F3N4NaO2S and a molecular weight of 426.44 g/mol. Its IUPAC name is sodium [(1R,5S)-3-[2-[(2S)-2-methylpiperidin-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)-2-methylpiperidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]methanesulfinate
• PubChem CID: 175815171
• Molecular Formula: C17H22F3N4NaO2S
• Molecular Weight: 426.44 g/mol
• Exact Mass: 426.13
• IUPAC Name: sodium [(1R,5S)-3-[2-[(2S)-2-methylpiperidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]methanesulfinate
• SMILES: C[C@H]1CCCCN1c1nc(N2C[C@@H]3C(CS(=O)[O-])[C@@H]3C2)cc(C(F)(F)F)n1.[Na+]
• InChI: InChI=1S/C17H23F3N4O2S.Na/c1-10-4-2-3-5-24(10)16-21-14(17(18,19)20)6-15(22-16)23-7-11-12(8-23)13(11)9-27(25)26;/h6,10-13H,2-5,7-9H2,1H3,(H,25,26);/q;+1/p-1/t10-,11-,12+,13?;/m0./s1
• InChIKey: FTKBDNLWUVPTQX-HENKYXSBSA-M
• XLogP: -0.56
• TPSA: 72.39 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	426.44
LogP ≤ 5	-0.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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)-2-methylpiperidin-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)-2-methylpiperidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]methanesulfinate (CID 175815171) is sodium [(1R,5S)-3-[2-[(2S)-2-methylpiperidin-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)-2-methylpiperidin-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)-2-methylpiperidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]methanesulfinate is C[C@H]1CCCCN1c1nc(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)-2-methylpiperidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]methanesulfinate?

The InChIKey is FTKBDNLWUVPTQX-HENKYXSBSA-M. The full InChI is InChI=1S/C17H23F3N4O2S.Na/c1-10-4-2-3-5-24(10)16-21-14(17(18,19)20)6-15(22-16)23-7-11-12(8-23)13(11)9-27(25)26;/h6,10-13H,2-5,7-9H2,1H3,(H,25,26);/q;+1/p-1/t10-,11-,12+,13?;/m0./s1.

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

sodium [(1R,5S)-3-[2-[(2S)-2-methylpiperidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]methanesulfinate has a molecular weight of 426.44 g/mol, XLogP of -0.56, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for sodium [(1R,5S)-3-[2-[(2S)-2-methylpiperidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]methanesulfinate is sourced from PubChem (CID 175815171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).