2-[[2-[(1-ethylpyrazol-4-yl)methyl]-5-oxa-2-azaspiro[3.5]nonan-8-yl]oxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid

C19H29F3N4O5 — CID 155849603

IUPAC2-[[2-[(1-ethylpyrazol-4-yl)methyl]-5-oxa-2-azaspiro[3.5]nonan-8-yl]oxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid
SMILESCCn1cc(CN2CC3(CC(OCC(=O)N(C)C)CCO3)C2)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H28N4O3.C2HF3O2/c1-4-21-10-14(8-18-21)9-20-12-17(13-20)7-15(5-6-24-17)23-11-16(22)19(2)3;3-2(4,5)1(6)7/h8,10,15H,4-7,9,11-13H2,1-3H3;(H,6,7)
InChIKeyROEOXBWFGXLOLX-UHFFFAOYSA-N
MW450.46 g/mol
LogP1.37
Rot. Bonds6

About 2-[[2-[(1-ethylpyrazol-4-yl)methyl]-5-oxa-2-azaspiro[3.5]nonan-8-yl]oxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid

2-[[2-[(1-ethylpyrazol-4-yl)methyl]-5-oxa-2-azaspiro[3.5]nonan-8-yl]oxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid (PubChem CID 155849603) has the molecular formula C19H29F3N4O5 and a molecular weight of 450.46 g/mol. Its IUPAC name is 2-[[2-[(1-ethylpyrazol-4-yl)methyl]-5-oxa-2-azaspiro[3.5]nonan-8-yl]oxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[[2-[(1-ethylpyrazol-4-yl)methyl]-5-oxa-2-azaspiro[3.5]nonan-8-yl]oxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid
PubChem CID155849603
Molecular FormulaC19H29F3N4O5
Molecular Weight450.46 g/mol
Exact Mass450.21
IUPAC Name2-[[2-[(1-ethylpyrazol-4-yl)methyl]-5-oxa-2-azaspiro[3.5]nonan-8-yl]oxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid
SMILESCCn1cc(CN2CC3(CC(OCC(=O)N(C)C)CCO3)C2)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H28N4O3.C2HF3O2/c1-4-21-10-14(8-18-21)9-20-12-17(13-20)7-15(5-6-24-17)23-11-16(22)19(2)3;3-2(4,5)1(6)7/h8,10,15H,4-7,9,11-13H2,1-3H3;(H,6,7)
InChIKeyROEOXBWFGXLOLX-UHFFFAOYSA-N
XLogP1.37
TPSA97.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.46
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[(3R,5S)-7-[(1-methylpyrazol-4-yl)methyl]-1-oxa-7-azaspiro[4.4]nonan-3-yl]oxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid
CID 155825532
2-[[2-[(1-Methylpyrazol-4-yl)methyl]-5-oxa-2-azaspiro[3.5]nonan-8-yl]oxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid
CID 155827697
2-[(1-Methylpyrazol-4-yl)methyl]-8-(oxan-4-ylmethoxy)-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid
CID 155832282
8-Ethoxy-2-[(1-ethylpyrazol-4-yl)methyl]-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid
CID 155834228
N,N-dimethyl-2-[[2-[(1-methylpyrazol-4-yl)methyl]-5-thia-2-azaspiro[3.4]octan-7-yl]oxy]acetamide;2,2,2-trifluoroacetic acid
CID 155840659
8-Methoxy-2-[(1-propan-2-ylpyrazol-4-yl)methyl]-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid
CID 155852002
2-[(1-Ethylpyrazol-4-yl)methyl]-8-(oxan-4-ylmethoxy)-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid
CID 155856264
2-Methyl-1-[4-[(1-methylpyrazol-4-yl)methyl]-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]propan-1-one;2,2,2-trifluoroacetic acid
CID 155859520
2-[(1-Methylpyrazol-4-yl)methyl]-8-[2-(oxan-4-ylmethoxy)ethyl]-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid
CID 155860570
N,N-dimethyl-2-[[8-[(1-methylpyrazol-4-yl)methyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]oxy]acetamide;2,2,2-trifluoroacetic acid
CID 171673268
2-[[(8S)-2-[(1-ethylpyrazol-4-yl)methyl]-5-oxa-2-azaspiro[3.5]nonan-8-yl]oxy]-N,N-dimethylacetamide
CID 124807353
2-[[(8R)-2-[(1-ethylpyrazol-4-yl)methyl]-5-oxa-2-azaspiro[3.5]nonan-8-yl]oxy]-N,N-dimethylacetamide
CID 124807354

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(1-ethylpyrazol-4-yl)methyl]-5-oxa-2-azaspiro[3.5]nonan-8-yl]oxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[[2-[(1-ethylpyrazol-4-yl)methyl]-5-oxa-2-azaspiro[3.5]nonan-8-yl]oxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid (CID 155849603) is 2-[[2-[(1-ethylpyrazol-4-yl)methyl]-5-oxa-2-azaspiro[3.5]nonan-8-yl]oxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[[2-[(1-ethylpyrazol-4-yl)methyl]-5-oxa-2-azaspiro[3.5]nonan-8-yl]oxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[[2-[(1-ethylpyrazol-4-yl)methyl]-5-oxa-2-azaspiro[3.5]nonan-8-yl]oxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid is CCn1cc(CN2CC3(CC(OCC(=O)N(C)C)CCO3)C2)cn1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[[2-[(1-ethylpyrazol-4-yl)methyl]-5-oxa-2-azaspiro[3.5]nonan-8-yl]oxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid?
The InChIKey is ROEOXBWFGXLOLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4O3.C2HF3O2/c1-4-21-10-14(8-18-21)9-20-12-17(13-20)7-15(5-6-24-17)23-11-16(22)19(2)3;3-2(4,5)1(6)7/h8,10,15H,4-7,9,11-13H2,1-3H3;(H,6,7).
What are the key properties of 2-[[2-[(1-ethylpyrazol-4-yl)methyl]-5-oxa-2-azaspiro[3.5]nonan-8-yl]oxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid?
2-[[2-[(1-ethylpyrazol-4-yl)methyl]-5-oxa-2-azaspiro[3.5]nonan-8-yl]oxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid has a molecular weight of 450.46 g/mol, XLogP of 1.37, 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-oxa-2-azaspiro[3.5]nonan-8-yl]oxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155849603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).