7-[(1S,5R)-3-bicyclo[3.1.0]hexanyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide;5-(1-propan-2-ylpyrazol-3-yl)-2-(trifluoromethyl)pyridine

C24H31F3N4O2S — CID 168906936

About 7-[(1S,5R)-3-bicyclo[3.1.0]hexanyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide;5-(1-propan-2-ylpyrazol-3-yl)-2-(trifluoromethyl)pyridine

7-[(1S,5R)-3-bicyclo[3.1.0]hexanyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide;5-(1-propan-2-ylpyrazol-3-yl)-2-(trifluoromethyl)pyridine (PubChem CID 168906936) has the molecular formula C24H31F3N4O2S and a molecular weight of 496.60 g/mol. Its IUPAC name is 7-[(1S,5R)-3-bicyclo[3.1.0]hexanyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide;5-(1-propan-2-ylpyrazol-3-yl)-2-(trifluoromethyl)pyridine.

Molecular Properties

• Compound Name: 7-[(1S,5R)-3-bicyclo[3.1.0]hexanyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide;5-(1-propan-2-ylpyrazol-3-yl)-2-(trifluoromethyl)pyridine
• PubChem CID: 168906936
• Molecular Formula: C24H31F3N4O2S
• Molecular Weight: 496.60 g/mol
• Exact Mass: 496.21
• IUPAC Name: 7-[(1S,5R)-3-bicyclo[3.1.0]hexanyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide;5-(1-propan-2-ylpyrazol-3-yl)-2-(trifluoromethyl)pyridine
• SMILES: CC(C)n1ccc(-c2ccc(C(F)(F)F)nc2)n1.O=S1(=O)CC2(CCN(C3C[C@@H]4C[C@@H]4C3)C2)C1
• InChI: InChI=1S/C12H12F3N3.C12H19NO2S/c1-8(2)18-6-5-10(17-18)9-3-4-11(16-7-9)12(13,14)15;14-16(15)7-12(8-16)1-2-13(6-12)11-4-9-3-10(9)5-11/h3-8H,1-2H3;9-11H,1-8H2/t;9-,10+,11?
• InChIKey: VXFDZDIPWRCHGI-IHVVIIGVSA-N
• XLogP: 4.45
• TPSA: 68.09 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.60
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 7-[(1S,5R)-3-bicyclo[3.1.0]hexanyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide;5-(1-propan-2-ylpyrazol-3-yl)-2-(trifluoromethyl)pyridine?

The IUPAC name of 7-[(1S,5R)-3-bicyclo[3.1.0]hexanyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide;5-(1-propan-2-ylpyrazol-3-yl)-2-(trifluoromethyl)pyridine (CID 168906936) is 7-[(1S,5R)-3-bicyclo[3.1.0]hexanyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide;5-(1-propan-2-ylpyrazol-3-yl)-2-(trifluoromethyl)pyridine.

What is the SMILES notation for 7-[(1S,5R)-3-bicyclo[3.1.0]hexanyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide;5-(1-propan-2-ylpyrazol-3-yl)-2-(trifluoromethyl)pyridine?

The canonical SMILES for 7-[(1S,5R)-3-bicyclo[3.1.0]hexanyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide;5-(1-propan-2-ylpyrazol-3-yl)-2-(trifluoromethyl)pyridine is CC(C)n1ccc(-c2ccc(C(F)(F)F)nc2)n1.O=S1(=O)CC2(CCN(C3C[C@@H]4C[C@@H]4C3)C2)C1.

What is the InChIKey of 7-[(1S,5R)-3-bicyclo[3.1.0]hexanyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide;5-(1-propan-2-ylpyrazol-3-yl)-2-(trifluoromethyl)pyridine?

The InChIKey is VXFDZDIPWRCHGI-IHVVIIGVSA-N. The full InChI is InChI=1S/C12H12F3N3.C12H19NO2S/c1-8(2)18-6-5-10(17-18)9-3-4-11(16-7-9)12(13,14)15;14-16(15)7-12(8-16)1-2-13(6-12)11-4-9-3-10(9)5-11/h3-8H,1-2H3;9-11H,1-8H2/t;9-,10+,11?.

What are the key properties of 7-[(1S,5R)-3-bicyclo[3.1.0]hexanyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide;5-(1-propan-2-ylpyrazol-3-yl)-2-(trifluoromethyl)pyridine?

7-[(1S,5R)-3-bicyclo[3.1.0]hexanyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide;5-(1-propan-2-ylpyrazol-3-yl)-2-(trifluoromethyl)pyridine has a molecular weight of 496.60 g/mol, XLogP of 4.45, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(1S,5R)-3-bicyclo[3.1.0]hexanyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide;5-(1-propan-2-ylpyrazol-3-yl)-2-(trifluoromethyl)pyridine is sourced from PubChem (CID 168906936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).