2-(1-methylpyrazol-3-yl)-1-(2-pyrrolidin-1-yl-7-azaspiro[3.5]nonan-7-yl)ethanone;2,2,2-trifluoroacetic acid

C20H29F3N4O3 — CID 155865297

IUPAC2-(1-methylpyrazol-3-yl)-1-(2-pyrrolidin-1-yl-7-azaspiro[3.5]nonan-7-yl)ethanone;2,2,2-trifluoroacetic acid
SMILESCn1ccc(CC(=O)N2CCC3(CC2)CC(N2CCCC2)C3)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H28N4O.C2HF3O2/c1-20-9-4-15(19-20)12-17(23)22-10-5-18(6-11-22)13-16(14-18)21-7-2-3-8-21;3-2(4,5)1(6)7/h4,9,16H,2-3,5-8,10-14H2,1H3;(H,6,7)
InChIKeyWRESMRJPITVGDX-UHFFFAOYSA-N
MW430.47 g/mol
LogP2.46
Rot. Bonds3

About 2-(1-methylpyrazol-3-yl)-1-(2-pyrrolidin-1-yl-7-azaspiro[3.5]nonan-7-yl)ethanone;2,2,2-trifluoroacetic acid

2-(1-methylpyrazol-3-yl)-1-(2-pyrrolidin-1-yl-7-azaspiro[3.5]nonan-7-yl)ethanone;2,2,2-trifluoroacetic acid (PubChem CID 155865297) has the molecular formula C20H29F3N4O3 and a molecular weight of 430.47 g/mol. Its IUPAC name is 2-(1-methylpyrazol-3-yl)-1-(2-pyrrolidin-1-yl-7-azaspiro[3.5]nonan-7-yl)ethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-(1-methylpyrazol-3-yl)-1-(2-pyrrolidin-1-yl-7-azaspiro[3.5]nonan-7-yl)ethanone;2,2,2-trifluoroacetic acid
PubChem CID155865297
Molecular FormulaC20H29F3N4O3
Molecular Weight430.47 g/mol
Exact Mass430.22
IUPAC Name2-(1-methylpyrazol-3-yl)-1-(2-pyrrolidin-1-yl-7-azaspiro[3.5]nonan-7-yl)ethanone;2,2,2-trifluoroacetic acid
SMILESCn1ccc(CC(=O)N2CCC3(CC2)CC(N2CCCC2)C3)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H28N4O.C2HF3O2/c1-20-9-4-15(19-20)12-17(23)22-10-5-18(6-11-22)13-16(14-18)21-7-2-3-8-21;3-2(4,5)1(6)7/h4,9,16H,2-3,5-8,10-14H2,1H3;(H,6,7)
InChIKeyWRESMRJPITVGDX-UHFFFAOYSA-N
XLogP2.46
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.47
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Direclidine
CID 118295270
(3S)-1-[1-[2-(trifluoromethyl)pyrazol-3-yl]cyclopropanecarbonyl]piperidine-3-carboxamide
CID 172908502
1-[(3S)-3-(2-methylpyrazol-3-yl)piperidin-1-yl]-2-(1-propan-2-ylpyrazol-3-yl)ethanone
CID 164634670
{5-[1-(4,4,4-trifluorobutanoyl)piperidin-3-yl]-1H-pyrazol-1-yl}acetic acid
CID 119068644
{3-[1-(4,4,4-trifluorobutanoyl)piperidin-3-yl]-1H-pyrazol-1-yl}acetic acid
CID 119073369
2-[5-[(3S)-1-(4,4,4-trifluorobutanoyl)piperidin-3-yl]pyrazol-1-yl]acetic acid
CID 126442283
2-[5-[(3R)-1-(4,4,4-trifluorobutanoyl)piperidin-3-yl]pyrazol-1-yl]acetic acid
CID 126442284
2-[3-[(3S)-1-(4,4,4-trifluorobutanoyl)piperidin-3-yl]pyrazol-1-yl]acetic acid
CID 126451201
2-[3-[(3R)-1-(4,4,4-trifluorobutanoyl)piperidin-3-yl]pyrazol-1-yl]acetic acid
CID 126451202
1-[4-(2-Ethylpyrazol-3-yl)piperidin-1-yl]-4,4,4-trifluoro-3-pyrazol-1-ylbutan-1-one
CID 126820068
(5S)-7,7-difluoro-2-methyl-9-[2-(1-methylpyrazol-3-yl)acetyl]-2,9-diazaspiro[4.5]decan-1-one
CID 129540452
(5R)-7,7-difluoro-2-methyl-9-[2-(1-methylpyrazol-3-yl)acetyl]-2,9-diazaspiro[4.5]decan-1-one
CID 129540453

Frequently Asked Questions

What is the IUPAC name of 2-(1-methylpyrazol-3-yl)-1-(2-pyrrolidin-1-yl-7-azaspiro[3.5]nonan-7-yl)ethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-(1-methylpyrazol-3-yl)-1-(2-pyrrolidin-1-yl-7-azaspiro[3.5]nonan-7-yl)ethanone;2,2,2-trifluoroacetic acid (CID 155865297) is 2-(1-methylpyrazol-3-yl)-1-(2-pyrrolidin-1-yl-7-azaspiro[3.5]nonan-7-yl)ethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-(1-methylpyrazol-3-yl)-1-(2-pyrrolidin-1-yl-7-azaspiro[3.5]nonan-7-yl)ethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-(1-methylpyrazol-3-yl)-1-(2-pyrrolidin-1-yl-7-azaspiro[3.5]nonan-7-yl)ethanone;2,2,2-trifluoroacetic acid is Cn1ccc(CC(=O)N2CCC3(CC2)CC(N2CCCC2)C3)n1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-(1-methylpyrazol-3-yl)-1-(2-pyrrolidin-1-yl-7-azaspiro[3.5]nonan-7-yl)ethanone;2,2,2-trifluoroacetic acid?
The InChIKey is WRESMRJPITVGDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O.C2HF3O2/c1-20-9-4-15(19-20)12-17(23)22-10-5-18(6-11-22)13-16(14-18)21-7-2-3-8-21;3-2(4,5)1(6)7/h4,9,16H,2-3,5-8,10-14H2,1H3;(H,6,7).
What are the key properties of 2-(1-methylpyrazol-3-yl)-1-(2-pyrrolidin-1-yl-7-azaspiro[3.5]nonan-7-yl)ethanone;2,2,2-trifluoroacetic acid?
2-(1-methylpyrazol-3-yl)-1-(2-pyrrolidin-1-yl-7-azaspiro[3.5]nonan-7-yl)ethanone;2,2,2-trifluoroacetic acid has a molecular weight of 430.47 g/mol, XLogP of 2.46, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methylpyrazol-3-yl)-1-(2-pyrrolidin-1-yl-7-azaspiro[3.5]nonan-7-yl)ethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155865297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).