(1R,5S)-bicyclo[3.1.0]hexane;3-(4,4-difluorocyclohexen-1-yl)-1-propan-2-ylpyrazole;2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide

C24H37F2N3O2S — CID 168906921

IUPAC(1R,5S)-bicyclo[3.1.0]hexane;3-(4,4-difluorocyclohexen-1-yl)-1-propan-2-ylpyrazole;2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide
SMILESC1C[C@@H]2C[C@@H]2C1.CC(C)n1ccc(C2=CCC(F)(F)CC2)n1.O=S1(=O)CC2(CCNC2)C1
InChIInChI=1S/C12H16F2N2.C6H11NO2S.C6H10/c1-9(2)16-8-5-11(15-16)10-3-6-12(13,14)7-4-10;8-10(9)4-6(5-10)1-2-7-3-6;1-2-5-4-6(5)3-1/h3,5,8-9H,4,6-7H2,1-2H3;7H,1-5H2;5-6H,1-4H2/t;;5-,6+
InChIKeyZAKRRUHRWWOUQV-IALNUTJISA-N
MW469.64 g/mol
LogP4.87
Rot. Bonds2

About (1R,5S)-bicyclo[3.1.0]hexane;3-(4,4-difluorocyclohexen-1-yl)-1-propan-2-ylpyrazole;2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide

(1R,5S)-bicyclo[3.1.0]hexane;3-(4,4-difluorocyclohexen-1-yl)-1-propan-2-ylpyrazole;2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide (PubChem CID 168906921) has the molecular formula C24H37F2N3O2S and a molecular weight of 469.64 g/mol. Its IUPAC name is (1R,5S)-bicyclo[3.1.0]hexane;3-(4,4-difluorocyclohexen-1-yl)-1-propan-2-ylpyrazole;2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide.

Molecular Properties

Compound Name(1R,5S)-bicyclo[3.1.0]hexane;3-(4,4-difluorocyclohexen-1-yl)-1-propan-2-ylpyrazole;2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide
PubChem CID168906921
Molecular FormulaC24H37F2N3O2S
Molecular Weight469.64 g/mol
Exact Mass469.26
IUPAC Name(1R,5S)-bicyclo[3.1.0]hexane;3-(4,4-difluorocyclohexen-1-yl)-1-propan-2-ylpyrazole;2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide
SMILESC1C[C@@H]2C[C@@H]2C1.CC(C)n1ccc(C2=CCC(F)(F)CC2)n1.O=S1(=O)CC2(CCNC2)C1
InChIInChI=1S/C12H16F2N2.C6H11NO2S.C6H10/c1-9(2)16-8-5-11(15-16)10-3-6-12(13,14)7-4-10;8-10(9)4-6(5-10)1-2-7-3-6;1-2-5-4-6(5)3-1/h3,5,8-9H,4,6-7H2,1-2H3;7H,1-5H2;5-6H,1-4H2/t;;5-,6+
InChIKeyZAKRRUHRWWOUQV-IALNUTJISA-N
XLogP4.87
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.64
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1R,5S)-bicyclo[3.1.0]hexane;3-(4,4-difluorocyclohexen-1-yl)-1-propan-2-ylpyrazole;2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide with MolForge

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Related Compounds

(1R,5S)-bicyclo[3.1.0]hexane;3-(1-ethylpyrazol-3-yl)pyridine;2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide
CID 168906883
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
(5R)-bicyclo[3.1.0]hexane;ethane;5-(1-propan-2-ylpyrazol-3-yl)-3-(trifluoromethoxy)pyridin-2-amine
CID 144866370
7-(3-bicyclo[3.1.0]hexanyl)-2λ4-thia-7-azaspiro[3.4]octane 2-oxide;5-(1-propan-2-ylpyrazol-3-yl)-2-(trifluoromethyl)pyridine
CID 168906728
1,1-dioxo-N-[(1-propan-2-ylpyrazol-3-yl)methyl]thian-3-amine
CID 64772175
1-(2,2-dioxo-2λ6-thia-9-azaspiro[4.5]decan-9-yl)-2-(1-propan-2-ylpyrazol-3-yl)ethanone
CID 146139974
1-[5-(1-propan-2-ylpyrazol-3-yl)-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine;hydrochloride
CID 120855462
1-[5-(1-propan-2-ylpyrazol-3-yl)-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine
CID 120855463
3-fluoro-3-[(1-propan-2-ylpyrazol-3-yl)methyl]cyclobutan-1-amine
CID 112564015
2,8-diazaspiro[4.5]decane;ethane
CID 143048064
1-[(1-propan-2-ylpyrazol-3-yl)methyl]-1,4-diazaspiro[5.5]undecane;hydrochloride
CID 119933531
1-(1-methylcyclopentyl)-2-(1-propan-2-ylpyrazol-3-yl)ethanone
CID 114975659

Frequently Asked Questions

What is the IUPAC name of (1R,5S)-bicyclo[3.1.0]hexane;3-(4,4-difluorocyclohexen-1-yl)-1-propan-2-ylpyrazole;2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide?
The IUPAC name of (1R,5S)-bicyclo[3.1.0]hexane;3-(4,4-difluorocyclohexen-1-yl)-1-propan-2-ylpyrazole;2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide (CID 168906921) is (1R,5S)-bicyclo[3.1.0]hexane;3-(4,4-difluorocyclohexen-1-yl)-1-propan-2-ylpyrazole;2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide.
What is the SMILES notation for (1R,5S)-bicyclo[3.1.0]hexane;3-(4,4-difluorocyclohexen-1-yl)-1-propan-2-ylpyrazole;2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide?
The canonical SMILES for (1R,5S)-bicyclo[3.1.0]hexane;3-(4,4-difluorocyclohexen-1-yl)-1-propan-2-ylpyrazole;2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide is C1C[C@@H]2C[C@@H]2C1.CC(C)n1ccc(C2=CCC(F)(F)CC2)n1.O=S1(=O)CC2(CCNC2)C1.
What is the InChIKey of (1R,5S)-bicyclo[3.1.0]hexane;3-(4,4-difluorocyclohexen-1-yl)-1-propan-2-ylpyrazole;2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide?
The InChIKey is ZAKRRUHRWWOUQV-IALNUTJISA-N. The full InChI is InChI=1S/C12H16F2N2.C6H11NO2S.C6H10/c1-9(2)16-8-5-11(15-16)10-3-6-12(13,14)7-4-10;8-10(9)4-6(5-10)1-2-7-3-6;1-2-5-4-6(5)3-1/h3,5,8-9H,4,6-7H2,1-2H3;7H,1-5H2;5-6H,1-4H2/t;;5-,6+.
What are the key properties of (1R,5S)-bicyclo[3.1.0]hexane;3-(4,4-difluorocyclohexen-1-yl)-1-propan-2-ylpyrazole;2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide?
(1R,5S)-bicyclo[3.1.0]hexane;3-(4,4-difluorocyclohexen-1-yl)-1-propan-2-ylpyrazole;2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide has a molecular weight of 469.64 g/mol, XLogP of 4.87, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-bicyclo[3.1.0]hexane;3-(4,4-difluorocyclohexen-1-yl)-1-propan-2-ylpyrazole;2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide is sourced from PubChem (CID 168906921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).