[8-(2,5-dimethylpyrazol-3-yl)sulfonyl-3-(2-oxa-7-azaspiro[4.4]nonan-7-yl)-1-oxa-8-azaspiro[4.5]decan-2-yl] 2,2,2-trifluoroacetate

C22H31F3N4O6S — CID 169144016

IUPAC[8-(2,5-dimethylpyrazol-3-yl)sulfonyl-3-(2-oxa-7-azaspiro[4.4]nonan-7-yl)-1-oxa-8-azaspiro[4.5]decan-2-yl] 2,2,2-trifluoroacetate
SMILESCc1cc(S(=O)(=O)N2CCC3(CC2)CC(N2CCC4(CCOC4)C2)C(OC(=O)C(F)(F)F)O3)n(C)n1
InChIInChI=1S/C22H31F3N4O6S/c1-15-11-17(27(2)26-15)36(31,32)29-8-4-21(5-9-29)12-16(18(35-21)34-19(30)22(23,24)25)28-7-3-20(13-28)6-10-33-14-20/h11,16,18H,3-10,12-14H2,1-2H3
InChIKeyRWTDCDBGIYYDSC-UHFFFAOYSA-N
MW536.57 g/mol
LogP1.58
Rot. Bonds4

About [8-(2,5-dimethylpyrazol-3-yl)sulfonyl-3-(2-oxa-7-azaspiro[4.4]nonan-7-yl)-1-oxa-8-azaspiro[4.5]decan-2-yl] 2,2,2-trifluoroacetate

[8-(2,5-dimethylpyrazol-3-yl)sulfonyl-3-(2-oxa-7-azaspiro[4.4]nonan-7-yl)-1-oxa-8-azaspiro[4.5]decan-2-yl] 2,2,2-trifluoroacetate (PubChem CID 169144016) has the molecular formula C22H31F3N4O6S and a molecular weight of 536.57 g/mol. Its IUPAC name is [8-(2,5-dimethylpyrazol-3-yl)sulfonyl-3-(2-oxa-7-azaspiro[4.4]nonan-7-yl)-1-oxa-8-azaspiro[4.5]decan-2-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[8-(2,5-dimethylpyrazol-3-yl)sulfonyl-3-(2-oxa-7-azaspiro[4.4]nonan-7-yl)-1-oxa-8-azaspiro[4.5]decan-2-yl] 2,2,2-trifluoroacetate
PubChem CID169144016
Molecular FormulaC22H31F3N4O6S
Molecular Weight536.57 g/mol
Exact Mass536.19
IUPAC Name[8-(2,5-dimethylpyrazol-3-yl)sulfonyl-3-(2-oxa-7-azaspiro[4.4]nonan-7-yl)-1-oxa-8-azaspiro[4.5]decan-2-yl] 2,2,2-trifluoroacetate
SMILESCc1cc(S(=O)(=O)N2CCC3(CC2)CC(N2CCC4(CCOC4)C2)C(OC(=O)C(F)(F)F)O3)n(C)n1
InChIInChI=1S/C22H31F3N4O6S/c1-15-11-17(27(2)26-15)36(31,32)29-8-4-21(5-9-29)12-16(18(35-21)34-19(30)22(23,24)25)28-7-3-20(13-28)6-10-33-14-20/h11,16,18H,3-10,12-14H2,1-2H3
InChIKeyRWTDCDBGIYYDSC-UHFFFAOYSA-N
XLogP1.58
TPSA103.20 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.57
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze [8-(2,5-dimethylpyrazol-3-yl)sulfonyl-3-(2-oxa-7-azaspiro[4.4]nonan-7-yl)-1-oxa-8-azaspiro[4.5]decan-2-yl] 2,2,2-trifluoroacetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [8-(2,5-dimethylpyrazol-3-yl)sulfonyl-3-(2-oxa-7-azaspiro[4.4]nonan-7-yl)-1-oxa-8-azaspiro[4.5]decan-2-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [8-(2,5-dimethylpyrazol-3-yl)sulfonyl-3-(2-oxa-7-azaspiro[4.4]nonan-7-yl)-1-oxa-8-azaspiro[4.5]decan-2-yl] 2,2,2-trifluoroacetate (CID 169144016) is [8-(2,5-dimethylpyrazol-3-yl)sulfonyl-3-(2-oxa-7-azaspiro[4.4]nonan-7-yl)-1-oxa-8-azaspiro[4.5]decan-2-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [8-(2,5-dimethylpyrazol-3-yl)sulfonyl-3-(2-oxa-7-azaspiro[4.4]nonan-7-yl)-1-oxa-8-azaspiro[4.5]decan-2-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [8-(2,5-dimethylpyrazol-3-yl)sulfonyl-3-(2-oxa-7-azaspiro[4.4]nonan-7-yl)-1-oxa-8-azaspiro[4.5]decan-2-yl] 2,2,2-trifluoroacetate is Cc1cc(S(=O)(=O)N2CCC3(CC2)CC(N2CCC4(CCOC4)C2)C(OC(=O)C(F)(F)F)O3)n(C)n1.
What is the InChIKey of [8-(2,5-dimethylpyrazol-3-yl)sulfonyl-3-(2-oxa-7-azaspiro[4.4]nonan-7-yl)-1-oxa-8-azaspiro[4.5]decan-2-yl] 2,2,2-trifluoroacetate?
The InChIKey is RWTDCDBGIYYDSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31F3N4O6S/c1-15-11-17(27(2)26-15)36(31,32)29-8-4-21(5-9-29)12-16(18(35-21)34-19(30)22(23,24)25)28-7-3-20(13-28)6-10-33-14-20/h11,16,18H,3-10,12-14H2,1-2H3.
What are the key properties of [8-(2,5-dimethylpyrazol-3-yl)sulfonyl-3-(2-oxa-7-azaspiro[4.4]nonan-7-yl)-1-oxa-8-azaspiro[4.5]decan-2-yl] 2,2,2-trifluoroacetate?
[8-(2,5-dimethylpyrazol-3-yl)sulfonyl-3-(2-oxa-7-azaspiro[4.4]nonan-7-yl)-1-oxa-8-azaspiro[4.5]decan-2-yl] 2,2,2-trifluoroacetate has a molecular weight of 536.57 g/mol, XLogP of 1.58, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [8-(2,5-dimethylpyrazol-3-yl)sulfonyl-3-(2-oxa-7-azaspiro[4.4]nonan-7-yl)-1-oxa-8-azaspiro[4.5]decan-2-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 169144016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).