N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-5-[[7-(2,2,2-trifluoroethyl)-2,7-diazaspiro[3.4]octan-2-yl]sulfonyl]-1H-1,2,4-triazol-3-amine

C22H27F3N6O2S — CID 152572064

IUPACN-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-5-[[7-(2,2,2-trifluoroethyl)-2,7-diazaspiro[3.4]octan-2-yl]sulfonyl]-1H-1,2,4-triazol-3-amine
SMILESO=S(=O)(c1nc(Nc2c3c(cc4c2CCC4)CCC3)n[nH]1)N1CC2(CCN(CC(F)(F)F)C2)C1
InChIInChI=1S/C22H27F3N6O2S/c23-22(24,25)13-30-8-7-21(10-30)11-31(12-21)34(32,33)20-27-19(28-29-20)26-18-16-5-1-3-14(16)9-15-4-2-6-17(15)18/h9H,1-8,10-13H2,(H2,26,27,28,29)
InChIKeyYRRMSSKCIKBTLI-UHFFFAOYSA-N
MW496.56 g/mol
LogP2.78
Rot. Bonds5

About N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-5-[[7-(2,2,2-trifluoroethyl)-2,7-diazaspiro[3.4]octan-2-yl]sulfonyl]-1H-1,2,4-triazol-3-amine

N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-5-[[7-(2,2,2-trifluoroethyl)-2,7-diazaspiro[3.4]octan-2-yl]sulfonyl]-1H-1,2,4-triazol-3-amine (PubChem CID 152572064) has the molecular formula C22H27F3N6O2S and a molecular weight of 496.56 g/mol. Its IUPAC name is N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-5-[[7-(2,2,2-trifluoroethyl)-2,7-diazaspiro[3.4]octan-2-yl]sulfonyl]-1H-1,2,4-triazol-3-amine.

Molecular Properties

Compound NameN-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-5-[[7-(2,2,2-trifluoroethyl)-2,7-diazaspiro[3.4]octan-2-yl]sulfonyl]-1H-1,2,4-triazol-3-amine
PubChem CID152572064
Molecular FormulaC22H27F3N6O2S
Molecular Weight496.56 g/mol
Exact Mass496.19
IUPAC NameN-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-5-[[7-(2,2,2-trifluoroethyl)-2,7-diazaspiro[3.4]octan-2-yl]sulfonyl]-1H-1,2,4-triazol-3-amine
SMILESO=S(=O)(c1nc(Nc2c3c(cc4c2CCC4)CCC3)n[nH]1)N1CC2(CCN(CC(F)(F)F)C2)C1
InChIInChI=1S/C22H27F3N6O2S/c23-22(24,25)13-30-8-7-21(10-30)11-31(12-21)34(32,33)20-27-19(28-29-20)26-18-16-5-1-3-14(16)9-15-4-2-6-17(15)18/h9H,1-8,10-13H2,(H2,26,27,28,29)
InChIKeyYRRMSSKCIKBTLI-UHFFFAOYSA-N
XLogP2.78
TPSA94.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.56
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-5-[[7-(2,2,2-trifluoroethyl)-2,7-diazaspiro[3.4]octan-2-yl]sulfonyl]-1H-1,2,4-triazol-3-amine with MolForge

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Related Compounds

N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-5-[[1-(2,2,2-trifluoroethyl)-1,8-diazaspiro[4.5]decan-8-yl]sulfonyl]-1H-1,2,4-triazol-3-amine
CID 150381847
N-[4-fluoro-2,6-di(propan-2-yl)phenyl]-5-[(7-methyl-2,7-diazaspiro[3.4]octan-2-yl)sulfonyl]-1H-1,2,4-triazol-3-amine
CID 151253487
5-[3-[(dimethylamino)methyl]pyrrolidin-1-yl]sulfonyl-N-[4-fluoro-2,6-di(propan-2-yl)phenyl]-1H-1,2,4-triazol-3-amine
CID 151437174
5-[[1-(2-fluoroethyl)-1,8-diazaspiro[4.5]decan-8-yl]sulfonyl]-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-1H-1,2,4-triazol-3-amine
CID 151535635
1-[[3-[(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)amino]-1H-1,2,4-triazol-5-yl]sulfonyl]-N,N-dimethylpiperidin-4-amine
CID 152259293
5-(4,4-difluoropiperidin-1-yl)sulfonyl-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-1H-1,2,4-triazol-3-amine
CID 152261377
5-[[7-(2-fluoroethyl)-2,7-diazaspiro[3.4]octan-2-yl]sulfonyl]-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-1H-1,2,4-triazol-3-amine
CID 153356776
3-[[1-(2-fluoroethyl)-1,8-diazaspiro[4.5]decan-8-yl]sulfanyl]-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-1H-1,2,4-triazol-5-amine
CID 153356892
3-[[7-(2-fluoroethyl)-2,7-diazaspiro[3.4]octan-2-yl]sulfanyl]-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-1H-1,2,4-triazol-5-amine
CID 153356931
[5-(1,2,3,5,6,7-Hexahydro-s-indacen-4-ylamino)-3-[(1-methylpyrrolidin-3-yl)sulfamoyl]-1,2,4-triazol-1-yl] thiohypofluorite
CID 153357066
N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[[1-(2,2,2-trifluoroethyl)-1,8-diazaspiro[4.5]decan-8-yl]sulfanyl]-1H-1,2,4-triazol-5-amine
CID 153357102
5-(4,4-difluoropiperidin-1-yl)sulfinyl-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-1H-1,2,4-triazol-3-amine
CID 153357263

Frequently Asked Questions

What is the IUPAC name of N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-5-[[7-(2,2,2-trifluoroethyl)-2,7-diazaspiro[3.4]octan-2-yl]sulfonyl]-1H-1,2,4-triazol-3-amine?
The IUPAC name of N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-5-[[7-(2,2,2-trifluoroethyl)-2,7-diazaspiro[3.4]octan-2-yl]sulfonyl]-1H-1,2,4-triazol-3-amine (CID 152572064) is N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-5-[[7-(2,2,2-trifluoroethyl)-2,7-diazaspiro[3.4]octan-2-yl]sulfonyl]-1H-1,2,4-triazol-3-amine.
What is the SMILES notation for N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-5-[[7-(2,2,2-trifluoroethyl)-2,7-diazaspiro[3.4]octan-2-yl]sulfonyl]-1H-1,2,4-triazol-3-amine?
The canonical SMILES for N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-5-[[7-(2,2,2-trifluoroethyl)-2,7-diazaspiro[3.4]octan-2-yl]sulfonyl]-1H-1,2,4-triazol-3-amine is O=S(=O)(c1nc(Nc2c3c(cc4c2CCC4)CCC3)n[nH]1)N1CC2(CCN(CC(F)(F)F)C2)C1.
What is the InChIKey of N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-5-[[7-(2,2,2-trifluoroethyl)-2,7-diazaspiro[3.4]octan-2-yl]sulfonyl]-1H-1,2,4-triazol-3-amine?
The InChIKey is YRRMSSKCIKBTLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F3N6O2S/c23-22(24,25)13-30-8-7-21(10-30)11-31(12-21)34(32,33)20-27-19(28-29-20)26-18-16-5-1-3-14(16)9-15-4-2-6-17(15)18/h9H,1-8,10-13H2,(H2,26,27,28,29).
What are the key properties of N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-5-[[7-(2,2,2-trifluoroethyl)-2,7-diazaspiro[3.4]octan-2-yl]sulfonyl]-1H-1,2,4-triazol-3-amine?
N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-5-[[7-(2,2,2-trifluoroethyl)-2,7-diazaspiro[3.4]octan-2-yl]sulfonyl]-1H-1,2,4-triazol-3-amine has a molecular weight of 496.56 g/mol, XLogP of 2.78, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-5-[[7-(2,2,2-trifluoroethyl)-2,7-diazaspiro[3.4]octan-2-yl]sulfonyl]-1H-1,2,4-triazol-3-amine is sourced from PubChem (CID 152572064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).