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

C23H27F3N4O2S — CID 168906800

IUPAC7-[(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
SMILESCCn1nc(-c2cncc(C(F)(F)F)c2)cc1C1[C@H]2CC(N3CCC4(C3)CS(=O)(=O)C4)C[C@@H]12
InChIInChI=1S/C23H27F3N4O2S/c1-2-30-20(8-19(28-30)14-5-15(10-27-9-14)23(24,25)26)21-17-6-16(7-18(17)21)29-4-3-22(11-29)12-33(31,32)13-22/h5,8-10,16-18,21H,2-4,6-7,11-13H2,1H3/t16?,17-,18+,21?
InChIKeyCSAKUSVGQUCWQY-TZKKQGAMSA-N
MW480.56 g/mol
LogP3.60
Rot. Bonds4

About 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

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 (PubChem CID 168906800) has the molecular formula C23H27F3N4O2S and a molecular weight of 480.56 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7-[(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
PubChem CID168906800
Molecular FormulaC23H27F3N4O2S
Molecular Weight480.56 g/mol
Exact Mass480.18
IUPAC Name7-[(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
SMILESCCn1nc(-c2cncc(C(F)(F)F)c2)cc1C1[C@H]2CC(N3CCC4(C3)CS(=O)(=O)C4)C[C@@H]12
InChIInChI=1S/C23H27F3N4O2S/c1-2-30-20(8-19(28-30)14-5-15(10-27-9-14)23(24,25)26)21-17-6-16(7-18(17)21)29-4-3-22(11-29)12-33(31,32)13-22/h5,8-10,16-18,21H,2-4,6-7,11-13H2,1H3/t16?,17-,18+,21?
InChIKeyCSAKUSVGQUCWQY-TZKKQGAMSA-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

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCn1nc(-c2cncc(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-[(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?
The InChIKey is CSAKUSVGQUCWQY-TZKKQGAMSA-N. The full InChI is InChI=1S/C23H27F3N4O2S/c1-2-30-20(8-19(28-30)14-5-15(10-27-9-14)23(24,25)26)21-17-6-16(7-18(17)21)29-4-3-22(11-29)12-33(31,32)13-22/h5,8-10,16-18,21H,2-4,6-7,11-13H2,1H3/t16?,17-,18+,21?.
What are the key properties of 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?
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 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-[(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 is sourced from PubChem (CID 168906800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).