(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

C26H33F3N4O2S — CID 168906779

IUPAC(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
SMILESCC(C)n1nc(-c2cccc(C(F)(F)F)n2)cc1C1[C@H]2CC(N3CCC[C@@]4(CCS(=O)(=O)C4)C3)C[C@@H]12
InChIInChI=1S/C26H33F3N4O2S/c1-16(2)33-22(13-21(31-33)20-5-3-6-23(30-20)26(27,28)29)24-18-11-17(12-19(18)24)32-9-4-7-25(14-32)8-10-36(34,35)15-25/h3,5-6,13,16-19,24H,4,7-12,14-15H2,1-2H3/t17?,18-,19+,24?,25-/m1/s1
InChIKeyGVTRVJGKOKAXGM-GUXFTLGLSA-N
MW522.64 g/mol
LogP4.94
Rot. Bonds4

About (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

(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 (PubChem CID 168906779) has the molecular formula C26H33F3N4O2S and a molecular weight of 522.64 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID168906779
Molecular FormulaC26H33F3N4O2S
Molecular Weight522.64 g/mol
Exact Mass522.23
IUPAC Name(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
SMILESCC(C)n1nc(-c2cccc(C(F)(F)F)n2)cc1C1[C@H]2CC(N3CCC[C@@]4(CCS(=O)(=O)C4)C3)C[C@@H]12
InChIInChI=1S/C26H33F3N4O2S/c1-16(2)33-22(13-21(31-33)20-5-3-6-23(30-20)26(27,28)29)24-18-11-17(12-19(18)24)32-9-4-7-25(14-32)8-10-36(34,35)15-25/h3,5-6,13,16-19,24H,4,7-12,14-15H2,1-2H3/t17?,18-,19+,24?,25-/m1/s1
InChIKeyGVTRVJGKOKAXGM-GUXFTLGLSA-N
XLogP4.94
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.64
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)n1nc(-c2cccc(C(F)(F)F)n2)cc1C1[C@H]2CC(N3CCC[C@@]4(CCS(=O)(=O)C4)C3)C[C@@H]12.
What is the InChIKey of (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?
The InChIKey is GVTRVJGKOKAXGM-GUXFTLGLSA-N. The full InChI is InChI=1S/C26H33F3N4O2S/c1-16(2)33-22(13-21(31-33)20-5-3-6-23(30-20)26(27,28)29)24-18-11-17(12-19(18)24)32-9-4-7-25(14-32)8-10-36(34,35)15-25/h3,5-6,13,16-19,24H,4,7-12,14-15H2,1-2H3/t17?,18-,19+,24?,25-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 522.64 g/mol, XLogP of 4.94, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 168906779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).