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

C25H34F3N3O2S — CID 172523248

IUPAC7-[(1R,5S)-6-[1-propan-2-yl-3-[4-(trifluoromethyl)cyclohexen-1-yl]pyrazol-5-yl]-3-bicyclo[3.1.0]hexanyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide
SMILESCC(C)n1nc(C2=CCC(C(F)(F)F)CC2)cc1C1[C@H]2CC(N3CCC4(C3)CS(=O)(=O)C4)C[C@@H]12
InChIInChI=1S/C25H34F3N3O2S/c1-15(2)31-22(11-21(29-31)16-3-5-17(6-4-16)25(26,27)28)23-19-9-18(10-20(19)23)30-8-7-24(12-30)13-34(32,33)14-24/h3,11,15,17-20,23H,4-10,12-14H2,1-2H3/t17?,18?,19-,20+,23?
InChIKeyUOKSZPDJQXLMCO-UPFVCRHRSA-N
MW497.63 g/mol
LogP4.82
Rot. Bonds4

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

7-[(1R,5S)-6-[1-propan-2-yl-3-[4-(trifluoromethyl)cyclohexen-1-yl]pyrazol-5-yl]-3-bicyclo[3.1.0]hexanyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide (PubChem CID 172523248) has the molecular formula C25H34F3N3O2S and a molecular weight of 497.63 g/mol. Its IUPAC name is 7-[(1R,5S)-6-[1-propan-2-yl-3-[4-(trifluoromethyl)cyclohexen-1-yl]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-propan-2-yl-3-[4-(trifluoromethyl)cyclohexen-1-yl]pyrazol-5-yl]-3-bicyclo[3.1.0]hexanyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide
PubChem CID172523248
Molecular FormulaC25H34F3N3O2S
Molecular Weight497.63 g/mol
Exact Mass497.23
IUPAC Name7-[(1R,5S)-6-[1-propan-2-yl-3-[4-(trifluoromethyl)cyclohexen-1-yl]pyrazol-5-yl]-3-bicyclo[3.1.0]hexanyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide
SMILESCC(C)n1nc(C2=CCC(C(F)(F)F)CC2)cc1C1[C@H]2CC(N3CCC4(C3)CS(=O)(=O)C4)C[C@@H]12
InChIInChI=1S/C25H34F3N3O2S/c1-15(2)31-22(11-21(29-31)16-3-5-17(6-4-16)25(26,27)28)23-19-9-18(10-20(19)23)30-8-7-24(12-30)13-34(32,33)14-24/h3,11,15,17-20,23H,4-10,12-14H2,1-2H3/t17?,18?,19-,20+,23?
InChIKeyUOKSZPDJQXLMCO-UPFVCRHRSA-N
XLogP4.82
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.63
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 7-[(1R,5S)-6-[1-propan-2-yl-3-[4-(trifluoromethyl)cyclohexen-1-yl]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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Frequently Asked Questions

What is the IUPAC name of 7-[(1R,5S)-6-[1-propan-2-yl-3-[4-(trifluoromethyl)cyclohexen-1-yl]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-propan-2-yl-3-[4-(trifluoromethyl)cyclohexen-1-yl]pyrazol-5-yl]-3-bicyclo[3.1.0]hexanyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide (CID 172523248) is 7-[(1R,5S)-6-[1-propan-2-yl-3-[4-(trifluoromethyl)cyclohexen-1-yl]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-propan-2-yl-3-[4-(trifluoromethyl)cyclohexen-1-yl]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-propan-2-yl-3-[4-(trifluoromethyl)cyclohexen-1-yl]pyrazol-5-yl]-3-bicyclo[3.1.0]hexanyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide is CC(C)n1nc(C2=CCC(C(F)(F)F)CC2)cc1C1[C@H]2CC(N3CCC4(C3)CS(=O)(=O)C4)C[C@@H]12.
What is the InChIKey of 7-[(1R,5S)-6-[1-propan-2-yl-3-[4-(trifluoromethyl)cyclohexen-1-yl]pyrazol-5-yl]-3-bicyclo[3.1.0]hexanyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide?
The InChIKey is UOKSZPDJQXLMCO-UPFVCRHRSA-N. The full InChI is InChI=1S/C25H34F3N3O2S/c1-15(2)31-22(11-21(29-31)16-3-5-17(6-4-16)25(26,27)28)23-19-9-18(10-20(19)23)30-8-7-24(12-30)13-34(32,33)14-24/h3,11,15,17-20,23H,4-10,12-14H2,1-2H3/t17?,18?,19-,20+,23?.
What are the key properties of 7-[(1R,5S)-6-[1-propan-2-yl-3-[4-(trifluoromethyl)cyclohexen-1-yl]pyrazol-5-yl]-3-bicyclo[3.1.0]hexanyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide?
7-[(1R,5S)-6-[1-propan-2-yl-3-[4-(trifluoromethyl)cyclohexen-1-yl]pyrazol-5-yl]-3-bicyclo[3.1.0]hexanyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide has a molecular weight of 497.63 g/mol, XLogP of 4.82, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1R,5S)-6-[1-propan-2-yl-3-[4-(trifluoromethyl)cyclohexen-1-yl]pyrazol-5-yl]-3-bicyclo[3.1.0]hexanyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide is sourced from PubChem (CID 172523248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).