7-[(1R,5S)-6-[1-(2,2-difluoroethyl)-5-(trifluoromethyl)pyrazol-3-yl]-3-bicyclo[3.1.0]hexanyl]-2λ6-thia-7-azaspiro[3.5]nonane 2,2-dioxide

C19H24F5N3O2S — CID 168906739

IUPAC7-[(1R,5S)-6-[1-(2,2-difluoroethyl)-5-(trifluoromethyl)pyrazol-3-yl]-3-bicyclo[3.1.0]hexanyl]-2λ6-thia-7-azaspiro[3.5]nonane 2,2-dioxide
SMILESO=S1(=O)CC2(CCN(C3C[C@@H]4C(c5cc(C(F)(F)F)n(CC(F)F)n5)[C@@H]4C3)CC2)C1
InChIInChI=1S/C19H24F5N3O2S/c20-16(21)8-27-15(19(22,23)24)7-14(25-27)17-12-5-11(6-13(12)17)26-3-1-18(2-4-26)9-30(28,29)10-18/h7,11-13,16-17H,1-6,8-10H2/t11?,12-,13+,17?
InChIKeyKAJMWCUVZWPAHL-GIIQZNHOSA-N
MW453.48 g/mol
LogP3.17
Rot. Bonds4

About 7-[(1R,5S)-6-[1-(2,2-difluoroethyl)-5-(trifluoromethyl)pyrazol-3-yl]-3-bicyclo[3.1.0]hexanyl]-2λ6-thia-7-azaspiro[3.5]nonane 2,2-dioxide

7-[(1R,5S)-6-[1-(2,2-difluoroethyl)-5-(trifluoromethyl)pyrazol-3-yl]-3-bicyclo[3.1.0]hexanyl]-2λ6-thia-7-azaspiro[3.5]nonane 2,2-dioxide (PubChem CID 168906739) has the molecular formula C19H24F5N3O2S and a molecular weight of 453.48 g/mol. Its IUPAC name is 7-[(1R,5S)-6-[1-(2,2-difluoroethyl)-5-(trifluoromethyl)pyrazol-3-yl]-3-bicyclo[3.1.0]hexanyl]-2λ6-thia-7-azaspiro[3.5]nonane 2,2-dioxide.

Molecular Properties

Compound Name7-[(1R,5S)-6-[1-(2,2-difluoroethyl)-5-(trifluoromethyl)pyrazol-3-yl]-3-bicyclo[3.1.0]hexanyl]-2λ6-thia-7-azaspiro[3.5]nonane 2,2-dioxide
PubChem CID168906739
Molecular FormulaC19H24F5N3O2S
Molecular Weight453.48 g/mol
Exact Mass453.15
IUPAC Name7-[(1R,5S)-6-[1-(2,2-difluoroethyl)-5-(trifluoromethyl)pyrazol-3-yl]-3-bicyclo[3.1.0]hexanyl]-2λ6-thia-7-azaspiro[3.5]nonane 2,2-dioxide
SMILESO=S1(=O)CC2(CCN(C3C[C@@H]4C(c5cc(C(F)(F)F)n(CC(F)F)n5)[C@@H]4C3)CC2)C1
InChIInChI=1S/C19H24F5N3O2S/c20-16(21)8-27-15(19(22,23)24)7-14(25-27)17-12-5-11(6-13(12)17)26-3-1-18(2-4-26)9-30(28,29)10-18/h7,11-13,16-17H,1-6,8-10H2/t11?,12-,13+,17?
InChIKeyKAJMWCUVZWPAHL-GIIQZNHOSA-N
XLogP3.17
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.48
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 7-[(1R,5S)-6-[1-(2,2-difluoroethyl)-5-(trifluoromethyl)pyrazol-3-yl]-3-bicyclo[3.1.0]hexanyl]-2λ6-thia-7-azaspiro[3.5]nonane 2,2-dioxide with MolForge

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Related Compounds

7-[(1S,5R)-6-[1-ethyl-3-[5-(trifluoromethyl)-3-pyridinyl]pyrazol-5-yl]-3-bicyclo[3.1.0]hexanyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide
CID 168906800
7-[(5R)-6-[2-propan-2-yl-5-[5-(trifluoromethyl)-3-pyridinyl]-1,2,4-triazol-3-yl]-3-bicyclo[3.1.0]hexanyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide
CID 175901312
7-[(1R,5S)-6-[1-propan-2-yl-3-[4-(trifluoromethyl)cyclohexen-1-yl]pyrazol-5-yl]-3-bicyclo[3.1.0]hexanyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide
CID 172523248
(5R)-9-[(1S,5R)-6-[1-propan-2-yl-3-[6-(trifluoromethyl)-2-pyridinyl]pyrazol-5-yl]-3-bicyclo[3.1.0]hexanyl]-2λ6-thia-9-azaspiro[4.5]decane 2,2-dioxide
CID 168906779
5-[1-(2,2-difluoroethyl)-5-[(1S,5R)-3-morpholin-4-yl-6-bicyclo[3.1.0]hexanyl]pyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine
CID 118161605
7-[(1S,3S)-3-[1-propan-2-yl-3-[5-(trifluoromethyl)-3-pyridinyl]pyrazol-5-yl]cyclopentyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide
CID 168906956
7-[(1R,3S,4R)-3-methyl-4-[1-propan-2-yl-3-[4-(trifluoromethyl)-2-pyridinyl]pyrazol-5-yl]cyclopentyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide
CID 174065785
7-[(1S,3S)-3-[3-[6-(trifluoromethyl)-2-pyridinyl]-1H-1,2,4-triazol-5-yl]cyclopentyl]-2λ6-thia-7-azaspiro[3.5]nonane 2,2-dioxide
CID 168906975
7-[4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]cyclohexyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide
CID 168907011
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
7-[4-[1-cyclobutyl-3-(trifluoromethyl)pyrazol-5-yl]cyclohexyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide
CID 168907122
7-[4-[2-(trifluoromethyl)pyrimidin-5-yl]cyclohexyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide
CID 168907238

Frequently Asked Questions

What is the IUPAC name of 7-[(1R,5S)-6-[1-(2,2-difluoroethyl)-5-(trifluoromethyl)pyrazol-3-yl]-3-bicyclo[3.1.0]hexanyl]-2λ6-thia-7-azaspiro[3.5]nonane 2,2-dioxide?
The IUPAC name of 7-[(1R,5S)-6-[1-(2,2-difluoroethyl)-5-(trifluoromethyl)pyrazol-3-yl]-3-bicyclo[3.1.0]hexanyl]-2λ6-thia-7-azaspiro[3.5]nonane 2,2-dioxide (CID 168906739) is 7-[(1R,5S)-6-[1-(2,2-difluoroethyl)-5-(trifluoromethyl)pyrazol-3-yl]-3-bicyclo[3.1.0]hexanyl]-2λ6-thia-7-azaspiro[3.5]nonane 2,2-dioxide.
What is the SMILES notation for 7-[(1R,5S)-6-[1-(2,2-difluoroethyl)-5-(trifluoromethyl)pyrazol-3-yl]-3-bicyclo[3.1.0]hexanyl]-2λ6-thia-7-azaspiro[3.5]nonane 2,2-dioxide?
The canonical SMILES for 7-[(1R,5S)-6-[1-(2,2-difluoroethyl)-5-(trifluoromethyl)pyrazol-3-yl]-3-bicyclo[3.1.0]hexanyl]-2λ6-thia-7-azaspiro[3.5]nonane 2,2-dioxide is O=S1(=O)CC2(CCN(C3C[C@@H]4C(c5cc(C(F)(F)F)n(CC(F)F)n5)[C@@H]4C3)CC2)C1.
What is the InChIKey of 7-[(1R,5S)-6-[1-(2,2-difluoroethyl)-5-(trifluoromethyl)pyrazol-3-yl]-3-bicyclo[3.1.0]hexanyl]-2λ6-thia-7-azaspiro[3.5]nonane 2,2-dioxide?
The InChIKey is KAJMWCUVZWPAHL-GIIQZNHOSA-N. The full InChI is InChI=1S/C19H24F5N3O2S/c20-16(21)8-27-15(19(22,23)24)7-14(25-27)17-12-5-11(6-13(12)17)26-3-1-18(2-4-26)9-30(28,29)10-18/h7,11-13,16-17H,1-6,8-10H2/t11?,12-,13+,17?.
What are the key properties of 7-[(1R,5S)-6-[1-(2,2-difluoroethyl)-5-(trifluoromethyl)pyrazol-3-yl]-3-bicyclo[3.1.0]hexanyl]-2λ6-thia-7-azaspiro[3.5]nonane 2,2-dioxide?
7-[(1R,5S)-6-[1-(2,2-difluoroethyl)-5-(trifluoromethyl)pyrazol-3-yl]-3-bicyclo[3.1.0]hexanyl]-2λ6-thia-7-azaspiro[3.5]nonane 2,2-dioxide has a molecular weight of 453.48 g/mol, XLogP of 3.17, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1R,5S)-6-[1-(2,2-difluoroethyl)-5-(trifluoromethyl)pyrazol-3-yl]-3-bicyclo[3.1.0]hexanyl]-2λ6-thia-7-azaspiro[3.5]nonane 2,2-dioxide is sourced from PubChem (CID 168906739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).