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[(2'S,7R)-2-ethyl-2'-methyl-1'-[[1-(2-methylsulfonylethyl)pyrazol-4-yl]methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-4-yl] 2,2,2-trifluoroacetate

C23H30F3N3O5S2 — CID 176655612

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC[(2'S,7R)-2-ethyl-2'-methyl-1'-[[1-(2-methylsulfonylethyl)pyrazol-4-yl]methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-4-yl] 2,2,2-trifluoroacetate
SMILESCCc1cc2c(s1)[C@]1(CCN(Cc3cnn(CCS(C)(=O)=O)c3)[C@@H](C)C1)OCC2OC(=O)C(F)(F)F
InChIInChI=1S/C23H30F3N3O5S2/c1-4-17-9-18-19(34-21(30)23(24,25)26)14-33-22(20(18)35-17)5-6-28(15(2)10-22)12-16-11-27-29(13-16)7-8-36(3,31)32/h9,11,13,15,19H,4-8,10,12,14H2,1-3H3/t15-,19?,22+/m0/s1
InChIKeyBWHOIXLEEXOUTK-KTJPTWAYSA-N
MW549.64 g/mol
LogP3.61
Rot. Bonds7

About [(2'S,7R)-2-ethyl-2'-methyl-1'-[[1-(2-methylsulfonylethyl)pyrazol-4-yl]methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-4-yl] 2,2,2-trifluoroacetate

[(2'S,7R)-2-ethyl-2'-methyl-1'-[[1-(2-methylsulfonylethyl)pyrazol-4-yl]methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-4-yl] 2,2,2-trifluoroacetate (PubChem CID 176655612) has the molecular formula C23H30F3N3O5S2 and a molecular weight of 549.64 g/mol. Its IUPAC name is [(2'S,7R)-2-ethyl-2'-methyl-1'-[[1-(2-methylsulfonylethyl)pyrazol-4-yl]methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-4-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[(2'S,7R)-2-ethyl-2'-methyl-1'-[[1-(2-methylsulfonylethyl)pyrazol-4-yl]methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-4-yl] 2,2,2-trifluoroacetate
PubChem CID176655612
Molecular FormulaC23H30F3N3O5S2
Molecular Weight549.64 g/mol
Exact Mass549.16
IUPAC Name[(2'S,7R)-2-ethyl-2'-methyl-1'-[[1-(2-methylsulfonylethyl)pyrazol-4-yl]methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-4-yl] 2,2,2-trifluoroacetate
SMILESCCc1cc2c(s1)[C@]1(CCN(Cc3cnn(CCS(C)(=O)=O)c3)[C@@H](C)C1)OCC2OC(=O)C(F)(F)F
InChIInChI=1S/C23H30F3N3O5S2/c1-4-17-9-18-19(34-21(30)23(24,25)26)14-33-22(20(18)35-17)5-6-28(15(2)10-22)12-16-11-27-29(13-16)7-8-36(3,31)32/h9,11,13,15,19H,4-8,10,12,14H2,1-3H3/t15-,19?,22+/m0/s1
InChIKeyBWHOIXLEEXOUTK-KTJPTWAYSA-N
XLogP3.61
TPSA90.73 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.64
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze [(2'S,7R)-2-ethyl-2'-methyl-1'-[[1-(2-methylsulfonylethyl)pyrazol-4-yl]methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-4-yl] 2,2,2-trifluoroacetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2'S,7R)-2-ethyl-2'-methyl-1'-[[1-(2-methylsulfonylethyl)pyrazol-4-yl]methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-4-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [(2'S,7R)-2-ethyl-2'-methyl-1'-[[1-(2-methylsulfonylethyl)pyrazol-4-yl]methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-4-yl] 2,2,2-trifluoroacetate (CID 176655612) is [(2'S,7R)-2-ethyl-2'-methyl-1'-[[1-(2-methylsulfonylethyl)pyrazol-4-yl]methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-4-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [(2'S,7R)-2-ethyl-2'-methyl-1'-[[1-(2-methylsulfonylethyl)pyrazol-4-yl]methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-4-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [(2'S,7R)-2-ethyl-2'-methyl-1'-[[1-(2-methylsulfonylethyl)pyrazol-4-yl]methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-4-yl] 2,2,2-trifluoroacetate is CCc1cc2c(s1)[C@]1(CCN(Cc3cnn(CCS(C)(=O)=O)c3)[C@@H](C)C1)OCC2OC(=O)C(F)(F)F.
What is the InChIKey of [(2'S,7R)-2-ethyl-2'-methyl-1'-[[1-(2-methylsulfonylethyl)pyrazol-4-yl]methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-4-yl] 2,2,2-trifluoroacetate?
The InChIKey is BWHOIXLEEXOUTK-KTJPTWAYSA-N. The full InChI is InChI=1S/C23H30F3N3O5S2/c1-4-17-9-18-19(34-21(30)23(24,25)26)14-33-22(20(18)35-17)5-6-28(15(2)10-22)12-16-11-27-29(13-16)7-8-36(3,31)32/h9,11,13,15,19H,4-8,10,12,14H2,1-3H3/t15-,19?,22+/m0/s1.
What are the key properties of [(2'S,7R)-2-ethyl-2'-methyl-1'-[[1-(2-methylsulfonylethyl)pyrazol-4-yl]methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-4-yl] 2,2,2-trifluoroacetate?
[(2'S,7R)-2-ethyl-2'-methyl-1'-[[1-(2-methylsulfonylethyl)pyrazol-4-yl]methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-4-yl] 2,2,2-trifluoroacetate has a molecular weight of 549.64 g/mol, XLogP of 3.61, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2'S,7R)-2-ethyl-2'-methyl-1'-[[1-(2-methylsulfonylethyl)pyrazol-4-yl]methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-4-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 176655612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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