2-[[2-[(1-ethylpyrazol-4-yl)methyl]-5-thia-2-azaspiro[3.4]octan-7-yl]oxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid

C20H29F3N4O4S — CID 155859998

IUPAC2-[[2-[(1-ethylpyrazol-4-yl)methyl]-5-thia-2-azaspiro[3.4]octan-7-yl]oxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid
SMILESCCn1cc(CN2CC3(CC(OCC(=O)N4CCCC4)CS3)C2)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H28N4O2S.C2HF3O2/c1-2-22-10-15(8-19-22)9-20-13-18(14-20)7-16(12-25-18)24-11-17(23)21-5-3-4-6-21;3-2(4,5)1(6)7/h8,10,16H,2-7,9,11-14H2,1H3;(H,6,7)
InChIKeyINNXSCUYUKLVTB-UHFFFAOYSA-N
MW478.54 g/mol
LogP2.24
Rot. Bonds6

About 2-[[2-[(1-ethylpyrazol-4-yl)methyl]-5-thia-2-azaspiro[3.4]octan-7-yl]oxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid

2-[[2-[(1-ethylpyrazol-4-yl)methyl]-5-thia-2-azaspiro[3.4]octan-7-yl]oxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid (PubChem CID 155859998) has the molecular formula C20H29F3N4O4S and a molecular weight of 478.54 g/mol. Its IUPAC name is 2-[[2-[(1-ethylpyrazol-4-yl)methyl]-5-thia-2-azaspiro[3.4]octan-7-yl]oxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[[2-[(1-ethylpyrazol-4-yl)methyl]-5-thia-2-azaspiro[3.4]octan-7-yl]oxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid
PubChem CID155859998
Molecular FormulaC20H29F3N4O4S
Molecular Weight478.54 g/mol
Exact Mass478.19
IUPAC Name2-[[2-[(1-ethylpyrazol-4-yl)methyl]-5-thia-2-azaspiro[3.4]octan-7-yl]oxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid
SMILESCCn1cc(CN2CC3(CC(OCC(=O)N4CCCC4)CS3)C2)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H28N4O2S.C2HF3O2/c1-2-22-10-15(8-19-22)9-20-13-18(14-20)7-16(12-25-18)24-11-17(23)21-5-3-4-6-21;3-2(4,5)1(6)7/h8,10,16H,2-7,9,11-14H2,1H3;(H,6,7)
InChIKeyINNXSCUYUKLVTB-UHFFFAOYSA-N
XLogP2.24
TPSA87.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.54
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(1-ethylpyrazol-4-yl)methyl]-5-thia-2-azaspiro[3.4]octan-7-yl]oxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[[2-[(1-ethylpyrazol-4-yl)methyl]-5-thia-2-azaspiro[3.4]octan-7-yl]oxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid (CID 155859998) is 2-[[2-[(1-ethylpyrazol-4-yl)methyl]-5-thia-2-azaspiro[3.4]octan-7-yl]oxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[[2-[(1-ethylpyrazol-4-yl)methyl]-5-thia-2-azaspiro[3.4]octan-7-yl]oxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[[2-[(1-ethylpyrazol-4-yl)methyl]-5-thia-2-azaspiro[3.4]octan-7-yl]oxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid is CCn1cc(CN2CC3(CC(OCC(=O)N4CCCC4)CS3)C2)cn1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[[2-[(1-ethylpyrazol-4-yl)methyl]-5-thia-2-azaspiro[3.4]octan-7-yl]oxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid?
The InChIKey is INNXSCUYUKLVTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O2S.C2HF3O2/c1-2-22-10-15(8-19-22)9-20-13-18(14-20)7-16(12-25-18)24-11-17(23)21-5-3-4-6-21;3-2(4,5)1(6)7/h8,10,16H,2-7,9,11-14H2,1H3;(H,6,7).
What are the key properties of 2-[[2-[(1-ethylpyrazol-4-yl)methyl]-5-thia-2-azaspiro[3.4]octan-7-yl]oxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid?
2-[[2-[(1-ethylpyrazol-4-yl)methyl]-5-thia-2-azaspiro[3.4]octan-7-yl]oxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid has a molecular weight of 478.54 g/mol, XLogP of 2.24, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(1-ethylpyrazol-4-yl)methyl]-5-thia-2-azaspiro[3.4]octan-7-yl]oxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155859998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).