(1R,5S)-bicyclo[3.1.0]hexane;7-[(1R,5S)-3-bicyclo[3.1.0]hexanyl]-2λ6-thia-7-azaspiro[3.5]nonane 2,2-dioxide;bis(3-(1-ethylpyrazol-3-yl)-5-(trifluoromethyl)pyridine);2λ6-thia-7-azaspiro[3.5]nonane 2,2-dioxide

C48H64F6N8O4S2 — CID 168906764

IUPAC(1R,5S)-bicyclo[3.1.0]hexane;7-[(1R,5S)-3-bicyclo[3.1.0]hexanyl]-2λ6-thia-7-azaspiro[3.5]nonane 2,2-dioxide;bis(3-(1-ethylpyrazol-3-yl)-5-(trifluoromethyl)pyridine);2λ6-thia-7-azaspiro[3.5]nonane 2,2-dioxide
SMILESC1C[C@@H]2C[C@@H]2C1.CCn1ccc(-c2cncc(C(F)(F)F)c2)n1.CCn1ccc(-c2cncc(C(F)(F)F)c2)n1.O=S1(=O)CC2(CCN(C3C[C@@H]4C[C@@H]4C3)CC2)C1.O=S1(=O)CC2(CCNCC2)C1
InChIInChI=1S/C13H21NO2S.2C11H10F3N3.C7H13NO2S.C6H10/c15-17(16)8-13(9-17)1-3-14(4-2-13)12-6-10-5-11(10)7-12;2*1-2-17-4-3-10(16-17)8-5-9(7-15-6-8)11(12,13)14;9-11(10)5-7(6-11)1-3-8-4-2-7;1-2-5-4-6(5)3-1/h10-12H,1-9H2;2*3-7H,2H2,1H3;8H,1-6H2;5-6H,1-4H2/t10-,11+,12?;;;;5-,6+
InChIKeyLZABGIRNDPZLET-ISNTYHBASA-N
MW995.21 g/mol
LogP8.85
Rot. Bonds5

About (1R,5S)-bicyclo[3.1.0]hexane;7-[(1R,5S)-3-bicyclo[3.1.0]hexanyl]-2λ6-thia-7-azaspiro[3.5]nonane 2,2-dioxide;bis(3-(1-ethylpyrazol-3-yl)-5-(trifluoromethyl)pyridine);2λ6-thia-7-azaspiro[3.5]nonane 2,2-dioxide

(1R,5S)-bicyclo[3.1.0]hexane;7-[(1R,5S)-3-bicyclo[3.1.0]hexanyl]-2λ6-thia-7-azaspiro[3.5]nonane 2,2-dioxide;bis(3-(1-ethylpyrazol-3-yl)-5-(trifluoromethyl)pyridine);2λ6-thia-7-azaspiro[3.5]nonane 2,2-dioxide (PubChem CID 168906764) has the molecular formula C48H64F6N8O4S2 and a molecular weight of 995.21 g/mol. Its IUPAC name is (1R,5S)-bicyclo[3.1.0]hexane;7-[(1R,5S)-3-bicyclo[3.1.0]hexanyl]-2λ6-thia-7-azaspiro[3.5]nonane 2,2-dioxide;bis(3-(1-ethylpyrazol-3-yl)-5-(trifluoromethyl)pyridine);2λ6-thia-7-azaspiro[3.5]nonane 2,2-dioxide.

Molecular Properties

Compound Name(1R,5S)-bicyclo[3.1.0]hexane;7-[(1R,5S)-3-bicyclo[3.1.0]hexanyl]-2λ6-thia-7-azaspiro[3.5]nonane 2,2-dioxide;bis(3-(1-ethylpyrazol-3-yl)-5-(trifluoromethyl)pyridine);2λ6-thia-7-azaspiro[3.5]nonane 2,2-dioxide
PubChem CID168906764
Molecular FormulaC48H64F6N8O4S2
Molecular Weight995.21 g/mol
Exact Mass994.44
IUPAC Name(1R,5S)-bicyclo[3.1.0]hexane;7-[(1R,5S)-3-bicyclo[3.1.0]hexanyl]-2λ6-thia-7-azaspiro[3.5]nonane 2,2-dioxide;bis(3-(1-ethylpyrazol-3-yl)-5-(trifluoromethyl)pyridine);2λ6-thia-7-azaspiro[3.5]nonane 2,2-dioxide
SMILESC1C[C@@H]2C[C@@H]2C1.CCn1ccc(-c2cncc(C(F)(F)F)c2)n1.CCn1ccc(-c2cncc(C(F)(F)F)c2)n1.O=S1(=O)CC2(CCN(C3C[C@@H]4C[C@@H]4C3)CC2)C1.O=S1(=O)CC2(CCNCC2)C1
InChIInChI=1S/C13H21NO2S.2C11H10F3N3.C7H13NO2S.C6H10/c15-17(16)8-13(9-17)1-3-14(4-2-13)12-6-10-5-11(10)7-12;2*1-2-17-4-3-10(16-17)8-5-9(7-15-6-8)11(12,13)14;9-11(10)5-7(6-11)1-3-8-4-2-7;1-2-5-4-6(5)3-1/h10-12H,1-9H2;2*3-7H,2H2,1H3;8H,1-6H2;5-6H,1-4H2/t10-,11+,12?;;;;5-,6+
InChIKeyLZABGIRNDPZLET-ISNTYHBASA-N
XLogP8.85
TPSA144.97 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500995.21
LogP ≤ 58.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze (1R,5S)-bicyclo[3.1.0]hexane;7-[(1R,5S)-3-bicyclo[3.1.0]hexanyl]-2λ6-thia-7-azaspiro[3.5]nonane 2,2-dioxide;bis(3-(1-ethylpyrazol-3-yl)-5-(trifluoromethyl)pyridine);2λ6-thia-7-azaspiro[3.5]nonane 2,2-dioxide with MolForge

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Related Compounds

5-[5-[(1R,5S)-3-(1,1-dioxo-1,4-thiazinan-4-yl)-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine;bis(5-[5-[(1S,5R)-3-[methyl(2-methylsulfonylethyl)amino]-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine)
CID 158626275
3-[3-(2,4-Difluorophenyl)-5-(methylsulfonylmethyl)phenyl]-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrazolo[1,5-a]pyridine;3-[3-(2,4-difluorophenyl)-5-(methylsulfonylmethyl)phenyl]-6-(1-piperidin-4-ylpyrazol-4-yl)pyrazolo[1,5-a]pyridine
CID 167561026

Frequently Asked Questions

What is the IUPAC name of (1R,5S)-bicyclo[3.1.0]hexane;7-[(1R,5S)-3-bicyclo[3.1.0]hexanyl]-2λ6-thia-7-azaspiro[3.5]nonane 2,2-dioxide;bis(3-(1-ethylpyrazol-3-yl)-5-(trifluoromethyl)pyridine);2λ6-thia-7-azaspiro[3.5]nonane 2,2-dioxide?
The IUPAC name of (1R,5S)-bicyclo[3.1.0]hexane;7-[(1R,5S)-3-bicyclo[3.1.0]hexanyl]-2λ6-thia-7-azaspiro[3.5]nonane 2,2-dioxide;bis(3-(1-ethylpyrazol-3-yl)-5-(trifluoromethyl)pyridine);2λ6-thia-7-azaspiro[3.5]nonane 2,2-dioxide (CID 168906764) is (1R,5S)-bicyclo[3.1.0]hexane;7-[(1R,5S)-3-bicyclo[3.1.0]hexanyl]-2λ6-thia-7-azaspiro[3.5]nonane 2,2-dioxide;bis(3-(1-ethylpyrazol-3-yl)-5-(trifluoromethyl)pyridine);2λ6-thia-7-azaspiro[3.5]nonane 2,2-dioxide.
What is the SMILES notation for (1R,5S)-bicyclo[3.1.0]hexane;7-[(1R,5S)-3-bicyclo[3.1.0]hexanyl]-2λ6-thia-7-azaspiro[3.5]nonane 2,2-dioxide;bis(3-(1-ethylpyrazol-3-yl)-5-(trifluoromethyl)pyridine);2λ6-thia-7-azaspiro[3.5]nonane 2,2-dioxide?
The canonical SMILES for (1R,5S)-bicyclo[3.1.0]hexane;7-[(1R,5S)-3-bicyclo[3.1.0]hexanyl]-2λ6-thia-7-azaspiro[3.5]nonane 2,2-dioxide;bis(3-(1-ethylpyrazol-3-yl)-5-(trifluoromethyl)pyridine);2λ6-thia-7-azaspiro[3.5]nonane 2,2-dioxide is C1C[C@@H]2C[C@@H]2C1.CCn1ccc(-c2cncc(C(F)(F)F)c2)n1.CCn1ccc(-c2cncc(C(F)(F)F)c2)n1.O=S1(=O)CC2(CCN(C3C[C@@H]4C[C@@H]4C3)CC2)C1.O=S1(=O)CC2(CCNCC2)C1.
What is the InChIKey of (1R,5S)-bicyclo[3.1.0]hexane;7-[(1R,5S)-3-bicyclo[3.1.0]hexanyl]-2λ6-thia-7-azaspiro[3.5]nonane 2,2-dioxide;bis(3-(1-ethylpyrazol-3-yl)-5-(trifluoromethyl)pyridine);2λ6-thia-7-azaspiro[3.5]nonane 2,2-dioxide?
The InChIKey is LZABGIRNDPZLET-ISNTYHBASA-N. The full InChI is InChI=1S/C13H21NO2S.2C11H10F3N3.C7H13NO2S.C6H10/c15-17(16)8-13(9-17)1-3-14(4-2-13)12-6-10-5-11(10)7-12;2*1-2-17-4-3-10(16-17)8-5-9(7-15-6-8)11(12,13)14;9-11(10)5-7(6-11)1-3-8-4-2-7;1-2-5-4-6(5)3-1/h10-12H,1-9H2;2*3-7H,2H2,1H3;8H,1-6H2;5-6H,1-4H2/t10-,11+,12?;;;;5-,6+.
What are the key properties of (1R,5S)-bicyclo[3.1.0]hexane;7-[(1R,5S)-3-bicyclo[3.1.0]hexanyl]-2λ6-thia-7-azaspiro[3.5]nonane 2,2-dioxide;bis(3-(1-ethylpyrazol-3-yl)-5-(trifluoromethyl)pyridine);2λ6-thia-7-azaspiro[3.5]nonane 2,2-dioxide?
(1R,5S)-bicyclo[3.1.0]hexane;7-[(1R,5S)-3-bicyclo[3.1.0]hexanyl]-2λ6-thia-7-azaspiro[3.5]nonane 2,2-dioxide;bis(3-(1-ethylpyrazol-3-yl)-5-(trifluoromethyl)pyridine);2λ6-thia-7-azaspiro[3.5]nonane 2,2-dioxide has a molecular weight of 995.21 g/mol, XLogP of 8.85, 5 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-bicyclo[3.1.0]hexane;7-[(1R,5S)-3-bicyclo[3.1.0]hexanyl]-2λ6-thia-7-azaspiro[3.5]nonane 2,2-dioxide;bis(3-(1-ethylpyrazol-3-yl)-5-(trifluoromethyl)pyridine);2λ6-thia-7-azaspiro[3.5]nonane 2,2-dioxide is sourced from PubChem (CID 168906764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).