(5S)-7-[(1S,5R)-3-bicyclo[3.1.0]hexanyl]-2λ4-thia-7-azaspiro[4.4]nonane 2-oxide;3-(1-propan-2-ylpyrazol-3-yl)-5-(trifluoromethyl)pyridine;hydrate

C25H35F3N4O2S — CID 168906713

IUPAC(5S)-7-[(1S,5R)-3-bicyclo[3.1.0]hexanyl]-2λ4-thia-7-azaspiro[4.4]nonane 2-oxide;3-(1-propan-2-ylpyrazol-3-yl)-5-(trifluoromethyl)pyridine;hydrate
SMILESCC(C)n1ccc(-c2cncc(C(F)(F)F)c2)n1.O.O=S1CC[C@]2(CCN(C3C[C@@H]4C[C@@H]4C3)C2)C1
InChIInChI=1S/C13H21NOS.C12H12F3N3.H2O/c15-16-4-2-13(9-16)1-3-14(8-13)12-6-10-5-11(10)7-12;1-8(2)18-4-3-11(17-18)9-5-10(7-16-6-9)12(13,14)15;/h10-12H,1-9H2;3-8H,1-2H3;1H2/t10-,11+,12?,13-,16?;;/m0../s1
InChIKeySXASQUGWAICNNX-CPXDUYSPSA-N
MW512.64 g/mol
LogP4.35
Rot. Bonds3

About (5S)-7-[(1S,5R)-3-bicyclo[3.1.0]hexanyl]-2λ4-thia-7-azaspiro[4.4]nonane 2-oxide;3-(1-propan-2-ylpyrazol-3-yl)-5-(trifluoromethyl)pyridine;hydrate

(5S)-7-[(1S,5R)-3-bicyclo[3.1.0]hexanyl]-2λ4-thia-7-azaspiro[4.4]nonane 2-oxide;3-(1-propan-2-ylpyrazol-3-yl)-5-(trifluoromethyl)pyridine;hydrate (PubChem CID 168906713) has the molecular formula C25H35F3N4O2S and a molecular weight of 512.64 g/mol. Its IUPAC name is (5S)-7-[(1S,5R)-3-bicyclo[3.1.0]hexanyl]-2λ4-thia-7-azaspiro[4.4]nonane 2-oxide;3-(1-propan-2-ylpyrazol-3-yl)-5-(trifluoromethyl)pyridine;hydrate.

Molecular Properties

Compound Name(5S)-7-[(1S,5R)-3-bicyclo[3.1.0]hexanyl]-2λ4-thia-7-azaspiro[4.4]nonane 2-oxide;3-(1-propan-2-ylpyrazol-3-yl)-5-(trifluoromethyl)pyridine;hydrate
PubChem CID168906713
Molecular FormulaC25H35F3N4O2S
Molecular Weight512.64 g/mol
Exact Mass512.24
IUPAC Name(5S)-7-[(1S,5R)-3-bicyclo[3.1.0]hexanyl]-2λ4-thia-7-azaspiro[4.4]nonane 2-oxide;3-(1-propan-2-ylpyrazol-3-yl)-5-(trifluoromethyl)pyridine;hydrate
SMILESCC(C)n1ccc(-c2cncc(C(F)(F)F)c2)n1.O.O=S1CC[C@]2(CCN(C3C[C@@H]4C[C@@H]4C3)C2)C1
InChIInChI=1S/C13H21NOS.C12H12F3N3.H2O/c15-16-4-2-13(9-16)1-3-14(8-13)12-6-10-5-11(10)7-12;1-8(2)18-4-3-11(17-18)9-5-10(7-16-6-9)12(13,14)15;/h10-12H,1-9H2;3-8H,1-2H3;1H2/t10-,11+,12?,13-,16?;;/m0../s1
InChIKeySXASQUGWAICNNX-CPXDUYSPSA-N
XLogP4.35
TPSA82.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.64
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (5S)-7-[(1S,5R)-3-bicyclo[3.1.0]hexanyl]-2λ4-thia-7-azaspiro[4.4]nonane 2-oxide;3-(1-propan-2-ylpyrazol-3-yl)-5-(trifluoromethyl)pyridine;hydrate with MolForge

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Related Compounds

US20240398781, Example 13D
CID 168906956
US20240398781, Example 13A
CID 168907259
US20240398781, Example 13B
CID 168907333
US20240398781, Example 13C
CID 168907351
N-[[(4aR,5S)-4a-methyl-1-phenyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]methyl]-2,2,2-trifluoro-N-(2-pyridin-2-ylethyl)ethanesulfonamide
CID 58242892
5-[1-Butan-2-yl-5-[3-[methyl(2-methylsulfonylethyl)amino]-6-bicyclo[3.1.0]hexanyl]pyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine
CID 123422034
7-[(1S,5R)-3-bicyclo[3.1.0]hexanyl]-2lambda6-thia-7-azaspiro[3.4]octane 2,2-dioxide;3-(1-propan-2-ylpyrazol-3-yl)-5-(trifluoromethyl)pyridine
CID 168906719
7-(3-Bicyclo[3.1.0]hexanyl)-2lambda4-thia-7-azaspiro[3.4]octane 2-oxide;5-(1-propan-2-ylpyrazol-3-yl)-2-(trifluoromethyl)pyridine
CID 168906728
(5R)-7-[(1S,5R)-6-[1-propan-2-yl-3-[5-(trifluoromethyl)-3-pyridinyl]pyrazol-5-yl]-3-bicyclo[3.1.0]hexanyl]-2lambda6-thia-7-azaspiro[4.4]nonane 2,2-dioxide
CID 168906731
7-[(1R,5S)-6-[1-ethyl-3-[2-(trifluoromethyl)-4-pyridinyl]pyrazol-5-yl]-3-bicyclo[3.1.0]hexanyl]-2lambda6-thia-7-azaspiro[3.4]octane 2,2-dioxide
CID 168906742
7-[(1S,5R)-6-[1-propan-2-yl-3-[4-(trifluoromethyl)-2-pyridinyl]pyrazol-5-yl]-3-bicyclo[3.1.0]hexanyl]-2lambda6-thia-7-azaspiro[3.4]octane 2,2-dioxide
CID 168906743
6-((1R,3R,5S,6R)-6-(1-Isopropyl-3-(6-(trifluoromethyl)pyridin-2-YL)-1H-pyrazol-5-YL)bicyclo[3.1.0]hexan-3-YL)-2-thia-6-azaspiro[3.4]octane 2,2-dioxide
CID 168906744

Frequently Asked Questions

What is the IUPAC name of (5S)-7-[(1S,5R)-3-bicyclo[3.1.0]hexanyl]-2λ4-thia-7-azaspiro[4.4]nonane 2-oxide;3-(1-propan-2-ylpyrazol-3-yl)-5-(trifluoromethyl)pyridine;hydrate?
The IUPAC name of (5S)-7-[(1S,5R)-3-bicyclo[3.1.0]hexanyl]-2λ4-thia-7-azaspiro[4.4]nonane 2-oxide;3-(1-propan-2-ylpyrazol-3-yl)-5-(trifluoromethyl)pyridine;hydrate (CID 168906713) is (5S)-7-[(1S,5R)-3-bicyclo[3.1.0]hexanyl]-2λ4-thia-7-azaspiro[4.4]nonane 2-oxide;3-(1-propan-2-ylpyrazol-3-yl)-5-(trifluoromethyl)pyridine;hydrate.
What is the SMILES notation for (5S)-7-[(1S,5R)-3-bicyclo[3.1.0]hexanyl]-2λ4-thia-7-azaspiro[4.4]nonane 2-oxide;3-(1-propan-2-ylpyrazol-3-yl)-5-(trifluoromethyl)pyridine;hydrate?
The canonical SMILES for (5S)-7-[(1S,5R)-3-bicyclo[3.1.0]hexanyl]-2λ4-thia-7-azaspiro[4.4]nonane 2-oxide;3-(1-propan-2-ylpyrazol-3-yl)-5-(trifluoromethyl)pyridine;hydrate is CC(C)n1ccc(-c2cncc(C(F)(F)F)c2)n1.O.O=S1CC[C@]2(CCN(C3C[C@@H]4C[C@@H]4C3)C2)C1.
What is the InChIKey of (5S)-7-[(1S,5R)-3-bicyclo[3.1.0]hexanyl]-2λ4-thia-7-azaspiro[4.4]nonane 2-oxide;3-(1-propan-2-ylpyrazol-3-yl)-5-(trifluoromethyl)pyridine;hydrate?
The InChIKey is SXASQUGWAICNNX-CPXDUYSPSA-N. The full InChI is InChI=1S/C13H21NOS.C12H12F3N3.H2O/c15-16-4-2-13(9-16)1-3-14(8-13)12-6-10-5-11(10)7-12;1-8(2)18-4-3-11(17-18)9-5-10(7-16-6-9)12(13,14)15;/h10-12H,1-9H2;3-8H,1-2H3;1H2/t10-,11+,12?,13-,16?;;/m0../s1.
What are the key properties of (5S)-7-[(1S,5R)-3-bicyclo[3.1.0]hexanyl]-2λ4-thia-7-azaspiro[4.4]nonane 2-oxide;3-(1-propan-2-ylpyrazol-3-yl)-5-(trifluoromethyl)pyridine;hydrate?
(5S)-7-[(1S,5R)-3-bicyclo[3.1.0]hexanyl]-2λ4-thia-7-azaspiro[4.4]nonane 2-oxide;3-(1-propan-2-ylpyrazol-3-yl)-5-(trifluoromethyl)pyridine;hydrate has a molecular weight of 512.64 g/mol, XLogP of 4.35, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-7-[(1S,5R)-3-bicyclo[3.1.0]hexanyl]-2λ4-thia-7-azaspiro[4.4]nonane 2-oxide;3-(1-propan-2-ylpyrazol-3-yl)-5-(trifluoromethyl)pyridine;hydrate is sourced from PubChem (CID 168906713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).