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

C24H31F3N4O2S — CID 168906719

IUPAC7-[(1S,5R)-3-bicyclo[3.1.0]hexanyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide;3-(1-propan-2-ylpyrazol-3-yl)-5-(trifluoromethyl)pyridine
SMILESCC(C)n1ccc(-c2cncc(C(F)(F)F)c2)n1.O=S1(=O)CC2(CCN(C3C[C@@H]4C[C@@H]4C3)C2)C1
InChIInChI=1S/C12H12F3N3.C12H19NO2S/c1-8(2)18-4-3-11(17-18)9-5-10(7-16-6-9)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?
InChIKeyPEIRQBZFLBVKKE-IHVVIIGVSA-N
MW496.60 g/mol
LogP4.45
Rot. Bonds3

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

7-[(1S,5R)-3-bicyclo[3.1.0]hexanyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide;3-(1-propan-2-ylpyrazol-3-yl)-5-(trifluoromethyl)pyridine (PubChem CID 168906719) 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;3-(1-propan-2-ylpyrazol-3-yl)-5-(trifluoromethyl)pyridine.

Molecular Properties

Compound Name7-[(1S,5R)-3-bicyclo[3.1.0]hexanyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide;3-(1-propan-2-ylpyrazol-3-yl)-5-(trifluoromethyl)pyridine
PubChem CID168906719
Molecular FormulaC24H31F3N4O2S
Molecular Weight496.60 g/mol
Exact Mass496.21
IUPAC Name7-[(1S,5R)-3-bicyclo[3.1.0]hexanyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide;3-(1-propan-2-ylpyrazol-3-yl)-5-(trifluoromethyl)pyridine
SMILESCC(C)n1ccc(-c2cncc(C(F)(F)F)c2)n1.O=S1(=O)CC2(CCN(C3C[C@@H]4C[C@@H]4C3)C2)C1
InChIInChI=1S/C12H12F3N3.C12H19NO2S/c1-8(2)18-4-3-11(17-18)9-5-10(7-16-6-9)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?
InChIKeyPEIRQBZFLBVKKE-IHVVIIGVSA-N
XLogP4.45
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.60
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

7-[2-cyclopropyl-4-(5-methyl-3-pyridin-4-yl-1H-pyrazol-4-yl)phenyl]-2lambda6-thia-7-azaspiro[3.4]octane 2,2-dioxide
CID 172451781
US20240398781, Example 13D
CID 168906956
US20240398781, Example 46D
CID 168907025
US20240398781, Example 46B
CID 168907040
US20240398781, Example 17A
CID 168907056
US20240398781, Example 17B
CID 168907065
US20240398781, Example 11A
CID 168907114
US20240398781, Example 11C
CID 168907192
US20240398781, Example 17C
CID 168907195
US20240398781, Example 46A
CID 168907235
US20240398781, Example 13A
CID 168907259
US20240398781, Example 46C
CID 168907285

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;3-(1-propan-2-ylpyrazol-3-yl)-5-(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;3-(1-propan-2-ylpyrazol-3-yl)-5-(trifluoromethyl)pyridine (CID 168906719) is 7-[(1S,5R)-3-bicyclo[3.1.0]hexanyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide;3-(1-propan-2-ylpyrazol-3-yl)-5-(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;3-(1-propan-2-ylpyrazol-3-yl)-5-(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;3-(1-propan-2-ylpyrazol-3-yl)-5-(trifluoromethyl)pyridine is CC(C)n1ccc(-c2cncc(C(F)(F)F)c2)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;3-(1-propan-2-ylpyrazol-3-yl)-5-(trifluoromethyl)pyridine?
The InChIKey is PEIRQBZFLBVKKE-IHVVIIGVSA-N. The full InChI is InChI=1S/C12H12F3N3.C12H19NO2S/c1-8(2)18-4-3-11(17-18)9-5-10(7-16-6-9)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;3-(1-propan-2-ylpyrazol-3-yl)-5-(trifluoromethyl)pyridine?
7-[(1S,5R)-3-bicyclo[3.1.0]hexanyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide;3-(1-propan-2-ylpyrazol-3-yl)-5-(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;3-(1-propan-2-ylpyrazol-3-yl)-5-(trifluoromethyl)pyridine is sourced from PubChem (CID 168906719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).