(5S)-9-[4-[1-cyclopropyl-3-(trifluoromethyl)pyrazol-5-yl]cyclohexyl]-2λ6-thia-9-azaspiro[4.5]decane 2,2-dioxide

C21H30F3N3O2S — CID 168906943

IUPAC(5S)-9-[4-[1-cyclopropyl-3-(trifluoromethyl)pyrazol-5-yl]cyclohexyl]-2λ6-thia-9-azaspiro[4.5]decane 2,2-dioxide
SMILESO=S1(=O)CC[C@]2(CCCN(C3CCC(c4cc(C(F)(F)F)nn4C4CC4)CC3)C2)C1
InChIInChI=1S/C21H30F3N3O2S/c22-21(23,24)19-12-18(27(25-19)17-6-7-17)15-2-4-16(5-3-15)26-10-1-8-20(13-26)9-11-30(28,29)14-20/h12,15-17H,1-11,13-14H2/t15?,16?,20-/m0/s1
InChIKeyOHAJZUMOUHTFPM-PMTKGXAQSA-N
MW445.55 g/mol
LogP4.16
Rot. Bonds3

About (5S)-9-[4-[1-cyclopropyl-3-(trifluoromethyl)pyrazol-5-yl]cyclohexyl]-2λ6-thia-9-azaspiro[4.5]decane 2,2-dioxide

(5S)-9-[4-[1-cyclopropyl-3-(trifluoromethyl)pyrazol-5-yl]cyclohexyl]-2λ6-thia-9-azaspiro[4.5]decane 2,2-dioxide (PubChem CID 168906943) has the molecular formula C21H30F3N3O2S and a molecular weight of 445.55 g/mol. Its IUPAC name is (5S)-9-[4-[1-cyclopropyl-3-(trifluoromethyl)pyrazol-5-yl]cyclohexyl]-2λ6-thia-9-azaspiro[4.5]decane 2,2-dioxide.

Molecular Properties

Compound Name(5S)-9-[4-[1-cyclopropyl-3-(trifluoromethyl)pyrazol-5-yl]cyclohexyl]-2λ6-thia-9-azaspiro[4.5]decane 2,2-dioxide
PubChem CID168906943
Molecular FormulaC21H30F3N3O2S
Molecular Weight445.55 g/mol
Exact Mass445.20
IUPAC Name(5S)-9-[4-[1-cyclopropyl-3-(trifluoromethyl)pyrazol-5-yl]cyclohexyl]-2λ6-thia-9-azaspiro[4.5]decane 2,2-dioxide
SMILESO=S1(=O)CC[C@]2(CCCN(C3CCC(c4cc(C(F)(F)F)nn4C4CC4)CC3)C2)C1
InChIInChI=1S/C21H30F3N3O2S/c22-21(23,24)19-12-18(27(25-19)17-6-7-17)15-2-4-16(5-3-15)26-10-1-8-20(13-26)9-11-30(28,29)14-20/h12,15-17H,1-11,13-14H2/t15?,16?,20-/m0/s1
InChIKeyOHAJZUMOUHTFPM-PMTKGXAQSA-N
XLogP4.16
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.55
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (5S)-9-[4-[1-cyclopropyl-3-(trifluoromethyl)pyrazol-5-yl]cyclohexyl]-2λ6-thia-9-azaspiro[4.5]decane 2,2-dioxide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

US20240398781, Example 61B
CID 168906944
US20240398781, Example 12A
CID 168906967
US20240398781, Example 78A
CID 168906991
US20240398781, Example 10A
CID 168906996
US20240398781, Example 85A
CID 168907001
US20240398781, Example 16
CID 168907009
US20240398781, Example 2A
CID 168907011
US20240398781, Example 40A
CID 168907034
(R)-7-((1r,4R)-4-(1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl)cyclohexyl)-2-thia-7-azaspiro[4.4]nonane 2,2-dioxide
CID 168907082
US20240398781, Example 61C
CID 168907090
US20240398781, Example 27B
CID 168907095
US20240398781, Example 15
CID 168907118

Frequently Asked Questions

What is the IUPAC name of (5S)-9-[4-[1-cyclopropyl-3-(trifluoromethyl)pyrazol-5-yl]cyclohexyl]-2λ6-thia-9-azaspiro[4.5]decane 2,2-dioxide?
The IUPAC name of (5S)-9-[4-[1-cyclopropyl-3-(trifluoromethyl)pyrazol-5-yl]cyclohexyl]-2λ6-thia-9-azaspiro[4.5]decane 2,2-dioxide (CID 168906943) is (5S)-9-[4-[1-cyclopropyl-3-(trifluoromethyl)pyrazol-5-yl]cyclohexyl]-2λ6-thia-9-azaspiro[4.5]decane 2,2-dioxide.
What is the SMILES notation for (5S)-9-[4-[1-cyclopropyl-3-(trifluoromethyl)pyrazol-5-yl]cyclohexyl]-2λ6-thia-9-azaspiro[4.5]decane 2,2-dioxide?
The canonical SMILES for (5S)-9-[4-[1-cyclopropyl-3-(trifluoromethyl)pyrazol-5-yl]cyclohexyl]-2λ6-thia-9-azaspiro[4.5]decane 2,2-dioxide is O=S1(=O)CC[C@]2(CCCN(C3CCC(c4cc(C(F)(F)F)nn4C4CC4)CC3)C2)C1.
What is the InChIKey of (5S)-9-[4-[1-cyclopropyl-3-(trifluoromethyl)pyrazol-5-yl]cyclohexyl]-2λ6-thia-9-azaspiro[4.5]decane 2,2-dioxide?
The InChIKey is OHAJZUMOUHTFPM-PMTKGXAQSA-N. The full InChI is InChI=1S/C21H30F3N3O2S/c22-21(23,24)19-12-18(27(25-19)17-6-7-17)15-2-4-16(5-3-15)26-10-1-8-20(13-26)9-11-30(28,29)14-20/h12,15-17H,1-11,13-14H2/t15?,16?,20-/m0/s1.
What are the key properties of (5S)-9-[4-[1-cyclopropyl-3-(trifluoromethyl)pyrazol-5-yl]cyclohexyl]-2λ6-thia-9-azaspiro[4.5]decane 2,2-dioxide?
(5S)-9-[4-[1-cyclopropyl-3-(trifluoromethyl)pyrazol-5-yl]cyclohexyl]-2λ6-thia-9-azaspiro[4.5]decane 2,2-dioxide has a molecular weight of 445.55 g/mol, XLogP of 4.16, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-9-[4-[1-cyclopropyl-3-(trifluoromethyl)pyrazol-5-yl]cyclohexyl]-2λ6-thia-9-azaspiro[4.5]decane 2,2-dioxide is sourced from PubChem (CID 168906943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).