2-[(3-fluorophenyl)methyl]-8-[(1-methylpyrazol-4-yl)methyl]-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid

C22H26F4N4O3 — CID 155826898

IUPAC2-[(3-fluorophenyl)methyl]-8-[(1-methylpyrazol-4-yl)methyl]-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid
SMILESCn1cc(CN2CCC3(CC2)CCN(Cc2cccc(F)c2)C3=O)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H25FN4O.C2HF3O2/c1-23-13-17(12-22-23)14-24-8-5-20(6-9-24)7-10-25(19(20)26)15-16-3-2-4-18(21)11-16;3-2(4,5)1(6)7/h2-4,11-13H,5-10,14-15H2,1H3;(H,6,7)
InChIKeyGEXDBMQVVALXHE-UHFFFAOYSA-N
MW470.47 g/mol
LogP3.21
Rot. Bonds4

About 2-[(3-fluorophenyl)methyl]-8-[(1-methylpyrazol-4-yl)methyl]-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid

2-[(3-fluorophenyl)methyl]-8-[(1-methylpyrazol-4-yl)methyl]-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid (PubChem CID 155826898) has the molecular formula C22H26F4N4O3 and a molecular weight of 470.47 g/mol. Its IUPAC name is 2-[(3-fluorophenyl)methyl]-8-[(1-methylpyrazol-4-yl)methyl]-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[(3-fluorophenyl)methyl]-8-[(1-methylpyrazol-4-yl)methyl]-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid
PubChem CID155826898
Molecular FormulaC22H26F4N4O3
Molecular Weight470.47 g/mol
Exact Mass470.19
IUPAC Name2-[(3-fluorophenyl)methyl]-8-[(1-methylpyrazol-4-yl)methyl]-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid
SMILESCn1cc(CN2CCC3(CC2)CCN(Cc2cccc(F)c2)C3=O)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H25FN4O.C2HF3O2/c1-23-13-17(12-22-23)14-24-8-5-20(6-9-24)7-10-25(19(20)26)15-16-3-2-4-18(21)11-16;3-2(4,5)1(6)7/h2-4,11-13H,5-10,14-15H2,1H3;(H,6,7)
InChIKeyGEXDBMQVVALXHE-UHFFFAOYSA-N
XLogP3.21
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.47
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[(3-fluorophenyl)methyl]-8-[(1-methylpyrazol-4-yl)methyl]-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(2-methoxyethyl)-9-[(1-methylpyrazol-4-yl)methyl]-2,9-diazaspiro[4.6]undecan-1-one;2,2,2-trifluoroacetic acid
CID 155831325
7-[(1-methylpyrazol-4-yl)methyl]-2-phenyl-2,7-diazaspiro[3.5]nonan-3-one;2,2,2-trifluoroacetic acid
CID 155839899
(5aS,8aS)-7-[(3-fluorophenyl)methyl]-4-[(1-methylpyrazol-4-yl)methyl]-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid)
CID 155825634
1-[9-[(3-fluorophenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]ethanone;2,2,2-trifluoroacetic acid
CID 118743522
2-ethyl-8-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid
CID 171697221
N,N-dimethyl-2-[8-[(1-methylpyrazol-4-yl)methyl]-1-oxo-2,8-diazaspiro[4.5]decan-2-yl]acetamide
CID 97449772
2-[(4-fluorophenyl)methyl]-7-[(1-methylpyrazol-4-yl)methyl]-2,7-diazaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid)
CID 155842471
9-[2-(dimethylamino)acetyl]-2-[(3-fluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid
CID 155855499
8-[(1-methylimidazol-2-yl)methyl]-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decan-1-one;bis(2,2,2-trifluoroacetic acid)
CID 155827999
(3S)-3-[(3-fluorophenyl)methyl]-8-[(1-methylpyrazol-4-yl)methyl]-2-oxa-8-azaspiro[4.5]decane
CID 125004078
3-(3-fluorophenyl)-1'-[(1-methylpyrazol-4-yl)methyl]spiro[5,8-dihydroimidazo[2,1-c][1,4]oxazine-6,3'-pyrrolidine];2,2,2-trifluoroacetic acid
CID 155853082
8-[(3-fluorophenyl)methyl]-3-(methoxymethyl)-2-methyl-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 155834191

Frequently Asked Questions

What is the IUPAC name of 2-[(3-fluorophenyl)methyl]-8-[(1-methylpyrazol-4-yl)methyl]-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[(3-fluorophenyl)methyl]-8-[(1-methylpyrazol-4-yl)methyl]-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid (CID 155826898) is 2-[(3-fluorophenyl)methyl]-8-[(1-methylpyrazol-4-yl)methyl]-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[(3-fluorophenyl)methyl]-8-[(1-methylpyrazol-4-yl)methyl]-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[(3-fluorophenyl)methyl]-8-[(1-methylpyrazol-4-yl)methyl]-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid is Cn1cc(CN2CCC3(CC2)CCN(Cc2cccc(F)c2)C3=O)cn1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[(3-fluorophenyl)methyl]-8-[(1-methylpyrazol-4-yl)methyl]-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid?
The InChIKey is GEXDBMQVVALXHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25FN4O.C2HF3O2/c1-23-13-17(12-22-23)14-24-8-5-20(6-9-24)7-10-25(19(20)26)15-16-3-2-4-18(21)11-16;3-2(4,5)1(6)7/h2-4,11-13H,5-10,14-15H2,1H3;(H,6,7).
What are the key properties of 2-[(3-fluorophenyl)methyl]-8-[(1-methylpyrazol-4-yl)methyl]-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid?
2-[(3-fluorophenyl)methyl]-8-[(1-methylpyrazol-4-yl)methyl]-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid has a molecular weight of 470.47 g/mol, XLogP of 3.21, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-fluorophenyl)methyl]-8-[(1-methylpyrazol-4-yl)methyl]-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155826898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).