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

C22H29FN6O2S — CID 153356776

IUPAC5-[[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
SMILESO=S(=O)(c1nc(Nc2c3c(cc4c2CCC4)CCC3)n[nH]1)N1CC2(CCN(CCF)C2)C1
InChIInChI=1S/C22H29FN6O2S/c23-8-10-28-9-7-22(12-28)13-29(14-22)32(30,31)21-25-20(26-27-21)24-19-17-5-1-3-15(17)11-16-4-2-6-18(16)19/h11H,1-10,12-14H2,(H2,24,25,26,27)
InChIKeyMWEXEWXHWBSVFR-UHFFFAOYSA-N
MW460.58 g/mol
LogP2.19
Rot. Bonds6

About 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

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 (PubChem CID 153356776) has the molecular formula C22H29FN6O2S and a molecular weight of 460.58 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[[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
PubChem CID153356776
Molecular FormulaC22H29FN6O2S
Molecular Weight460.58 g/mol
Exact Mass460.21
IUPAC Name5-[[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
SMILESO=S(=O)(c1nc(Nc2c3c(cc4c2CCC4)CCC3)n[nH]1)N1CC2(CCN(CCF)C2)C1
InChIInChI=1S/C22H29FN6O2S/c23-8-10-28-9-7-22(12-28)13-29(14-22)32(30,31)21-25-20(26-27-21)24-19-17-5-1-3-15(17)11-16-4-2-6-18(16)19/h11H,1-10,12-14H2,(H2,24,25,26,27)
InChIKeyMWEXEWXHWBSVFR-UHFFFAOYSA-N
XLogP2.19
TPSA94.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.58
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=S(=O)(c1nc(Nc2c3c(cc4c2CCC4)CCC3)n[nH]1)N1CC2(CCN(CCF)C2)C1.
What is the InChIKey of 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?
The InChIKey is MWEXEWXHWBSVFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29FN6O2S/c23-8-10-28-9-7-22(12-28)13-29(14-22)32(30,31)21-25-20(26-27-21)24-19-17-5-1-3-15(17)11-16-4-2-6-18(16)19/h11H,1-10,12-14H2,(H2,24,25,26,27).
What are the key properties of 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?
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 has a molecular weight of 460.58 g/mol, XLogP of 2.19, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 153356776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).