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

C20H29F3N4O5 — CID 155827697

IUPAC2-[[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
SMILESCn1cc(CN2CC3(CC(OCC(=O)N4CCCC4)CCO3)C2)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H28N4O3.C2HF3O2/c1-20-10-15(9-19-20)11-21-13-18(14-21)8-16(4-7-25-18)24-12-17(23)22-5-2-3-6-22;3-2(4,5)1(6)7/h9-10,16H,2-8,11-14H2,1H3;(H,6,7)
InChIKeyBMMGIFZEYKJWDK-UHFFFAOYSA-N
MW462.47 g/mol
LogP1.43
Rot. Bonds5

About 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

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 (PubChem CID 155827697) has the molecular formula C20H29F3N4O5 and a molecular weight of 462.47 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[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
PubChem CID155827697
Molecular FormulaC20H29F3N4O5
Molecular Weight462.47 g/mol
Exact Mass462.21
IUPAC Name2-[[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
SMILESCn1cc(CN2CC3(CC(OCC(=O)N4CCCC4)CCO3)C2)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H28N4O3.C2HF3O2/c1-20-10-15(9-19-20)11-21-13-18(14-21)8-16(4-7-25-18)24-12-17(23)22-5-2-3-6-22;3-2(4,5)1(6)7/h9-10,16H,2-8,11-14H2,1H3;(H,6,7)
InChIKeyBMMGIFZEYKJWDK-UHFFFAOYSA-N
XLogP1.43
TPSA97.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.47
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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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-[[(3aS,4R,7aR)-2-[(1-methylpyrazol-4-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]oxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid
CID 155827666
1-[(5R,9R)-2-[(1-methylpyrazol-4-yl)methyl]-6-oxa-2-azaspiro[4.5]decan-9-yl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid
CID 155828550
[8-[(1-Methylpyrazol-4-yl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid
CID 155829628
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
[9-[(1-Methylpyrazol-4-yl)methyl]-2-oxa-9-azaspiro[5.5]undecan-3-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid
CID 155834729
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
1-[(5R,9S)-2-[(1-methylpyrazol-4-yl)methyl]-6-oxa-2-azaspiro[4.5]decan-9-yl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid
CID 155849266
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cn1cc(CN2CC3(CC(OCC(=O)N4CCCC4)CCO3)C2)cn1.O=C(O)C(F)(F)F.
What is the InChIKey of 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?
The InChIKey is BMMGIFZEYKJWDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O3.C2HF3O2/c1-20-10-15(9-19-20)11-21-13-18(14-21)8-16(4-7-25-18)24-12-17(23)22-5-2-3-6-22;3-2(4,5)1(6)7/h9-10,16H,2-8,11-14H2,1H3;(H,6,7).
What are the key properties of 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?
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 has a molecular weight of 462.47 g/mol, XLogP of 1.43, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 155827697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).