7-[(1R,5S)-6-[1-ethyl-3-[2-(trifluoromethyl)-4-pyridinyl]pyrazol-5-yl]-3-bicyclo[3.1.0]hexanyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide

C23H27F3N4O2S — CID 168906742

IUPAC7-[(1R,5S)-6-[1-ethyl-3-[2-(trifluoromethyl)-4-pyridinyl]pyrazol-5-yl]-3-bicyclo[3.1.0]hexanyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide
SMILESCCn1nc(-c2ccnc(C(F)(F)F)c2)cc1C1[C@H]2CC(N3CCC4(C3)CS(=O)(=O)C4)C[C@@H]12
InChIInChI=1S/C23H27F3N4O2S/c1-2-30-19(10-18(28-30)14-3-5-27-20(7-14)23(24,25)26)21-16-8-15(9-17(16)21)29-6-4-22(11-29)12-33(31,32)13-22/h3,5,7,10,15-17,21H,2,4,6,8-9,11-13H2,1H3/t15?,16-,17+,21?
InChIKeyPLKOVJYNYXIMAA-RWUJISRFSA-N
MW480.56 g/mol
LogP3.60
Rot. Bonds4

About 7-[(1R,5S)-6-[1-ethyl-3-[2-(trifluoromethyl)-4-pyridinyl]pyrazol-5-yl]-3-bicyclo[3.1.0]hexanyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide

7-[(1R,5S)-6-[1-ethyl-3-[2-(trifluoromethyl)-4-pyridinyl]pyrazol-5-yl]-3-bicyclo[3.1.0]hexanyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide (PubChem CID 168906742) has the molecular formula C23H27F3N4O2S and a molecular weight of 480.56 g/mol. Its IUPAC name is 7-[(1R,5S)-6-[1-ethyl-3-[2-(trifluoromethyl)-4-pyridinyl]pyrazol-5-yl]-3-bicyclo[3.1.0]hexanyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide.

Molecular Properties

Compound Name7-[(1R,5S)-6-[1-ethyl-3-[2-(trifluoromethyl)-4-pyridinyl]pyrazol-5-yl]-3-bicyclo[3.1.0]hexanyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide
PubChem CID168906742
Molecular FormulaC23H27F3N4O2S
Molecular Weight480.56 g/mol
Exact Mass480.18
IUPAC Name7-[(1R,5S)-6-[1-ethyl-3-[2-(trifluoromethyl)-4-pyridinyl]pyrazol-5-yl]-3-bicyclo[3.1.0]hexanyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide
SMILESCCn1nc(-c2ccnc(C(F)(F)F)c2)cc1C1[C@H]2CC(N3CCC4(C3)CS(=O)(=O)C4)C[C@@H]12
InChIInChI=1S/C23H27F3N4O2S/c1-2-30-19(10-18(28-30)14-3-5-27-20(7-14)23(24,25)26)21-16-8-15(9-17(16)21)29-6-4-22(11-29)12-33(31,32)13-22/h3,5,7,10,15-17,21H,2,4,6,8-9,11-13H2,1H3/t15?,16-,17+,21?
InChIKeyPLKOVJYNYXIMAA-RWUJISRFSA-N
XLogP3.60
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.56
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 7-[(1R,5S)-6-[1-ethyl-3-[2-(trifluoromethyl)-4-pyridinyl]pyrazol-5-yl]-3-bicyclo[3.1.0]hexanyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide with MolForge

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Related Compounds

Lrrk2-IN-5
CID 165412798
Lrrk2-IN-6
CID 165412801
7-[2-cyclopropyl-4-(5-methyl-3-pyridin-4-yl-1H-pyrazol-4-yl)phenyl]-2lambda6-thia-7-azaspiro[3.4]octane 2,2-dioxide
CID 172451781
US20240398781, Example 21A
CID 168906951
US20240398781, Example 13D
CID 168906956
US20240398781, Example 46D
CID 168907025
US20240398781, Example 46B
CID 168907040
US20240398781, Example 14A
CID 168907055
US20240398781, Example 60A
CID 168907107
US20240398781, Example 11A
CID 168907114
US20240398781, Example 11C
CID 168907192
US20240398781, Example 47A
CID 168907196

Frequently Asked Questions

What is the IUPAC name of 7-[(1R,5S)-6-[1-ethyl-3-[2-(trifluoromethyl)-4-pyridinyl]pyrazol-5-yl]-3-bicyclo[3.1.0]hexanyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide?
The IUPAC name of 7-[(1R,5S)-6-[1-ethyl-3-[2-(trifluoromethyl)-4-pyridinyl]pyrazol-5-yl]-3-bicyclo[3.1.0]hexanyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide (CID 168906742) is 7-[(1R,5S)-6-[1-ethyl-3-[2-(trifluoromethyl)-4-pyridinyl]pyrazol-5-yl]-3-bicyclo[3.1.0]hexanyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide.
What is the SMILES notation for 7-[(1R,5S)-6-[1-ethyl-3-[2-(trifluoromethyl)-4-pyridinyl]pyrazol-5-yl]-3-bicyclo[3.1.0]hexanyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide?
The canonical SMILES for 7-[(1R,5S)-6-[1-ethyl-3-[2-(trifluoromethyl)-4-pyridinyl]pyrazol-5-yl]-3-bicyclo[3.1.0]hexanyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide is CCn1nc(-c2ccnc(C(F)(F)F)c2)cc1C1[C@H]2CC(N3CCC4(C3)CS(=O)(=O)C4)C[C@@H]12.
What is the InChIKey of 7-[(1R,5S)-6-[1-ethyl-3-[2-(trifluoromethyl)-4-pyridinyl]pyrazol-5-yl]-3-bicyclo[3.1.0]hexanyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide?
The InChIKey is PLKOVJYNYXIMAA-RWUJISRFSA-N. The full InChI is InChI=1S/C23H27F3N4O2S/c1-2-30-19(10-18(28-30)14-3-5-27-20(7-14)23(24,25)26)21-16-8-15(9-17(16)21)29-6-4-22(11-29)12-33(31,32)13-22/h3,5,7,10,15-17,21H,2,4,6,8-9,11-13H2,1H3/t15?,16-,17+,21?.
What are the key properties of 7-[(1R,5S)-6-[1-ethyl-3-[2-(trifluoromethyl)-4-pyridinyl]pyrazol-5-yl]-3-bicyclo[3.1.0]hexanyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide?
7-[(1R,5S)-6-[1-ethyl-3-[2-(trifluoromethyl)-4-pyridinyl]pyrazol-5-yl]-3-bicyclo[3.1.0]hexanyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide has a molecular weight of 480.56 g/mol, XLogP of 3.60, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1R,5S)-6-[1-ethyl-3-[2-(trifluoromethyl)-4-pyridinyl]pyrazol-5-yl]-3-bicyclo[3.1.0]hexanyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide is sourced from PubChem (CID 168906742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).