1-[(3aR,6aR)-5-[[3-(4-fluorophenyl)pyrazolidin-4-yl]methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-3-methylbutan-1-one

C21H31FN4O — CID 133130403

IUPAC1-[(3aR,6aR)-5-[[3-(4-fluorophenyl)pyrazolidin-4-yl]methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-3-methylbutan-1-one
SMILESCC(C)CC(=O)N1CC[C@@H]2CN(CC3CNNC3c3ccc(F)cc3)C[C@@H]21
InChIInChI=1S/C21H31FN4O/c1-14(2)9-20(27)26-8-7-16-11-25(13-19(16)26)12-17-10-23-24-21(17)15-3-5-18(22)6-4-15/h3-6,14,16-17,19,21,23-24H,7-13H2,1-2H3/t16-,17?,19+,21?/m1/s1
InChIKeyUJJBMKXKSHJKRX-XVJXYWBYSA-N
MW374.50 g/mol
LogP2.17
Rot. Bonds5

About 1-[(3aR,6aR)-5-[[3-(4-fluorophenyl)pyrazolidin-4-yl]methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-3-methylbutan-1-one

1-[(3aR,6aR)-5-[[3-(4-fluorophenyl)pyrazolidin-4-yl]methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-3-methylbutan-1-one (PubChem CID 133130403) has the molecular formula C21H31FN4O and a molecular weight of 374.50 g/mol. Its IUPAC name is 1-[(3aR,6aR)-5-[[3-(4-fluorophenyl)pyrazolidin-4-yl]methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-3-methylbutan-1-one.

Molecular Properties

Compound Name1-[(3aR,6aR)-5-[[3-(4-fluorophenyl)pyrazolidin-4-yl]methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-3-methylbutan-1-one
PubChem CID133130403
Molecular FormulaC21H31FN4O
Molecular Weight374.50 g/mol
Exact Mass374.25
IUPAC Name1-[(3aR,6aR)-5-[[3-(4-fluorophenyl)pyrazolidin-4-yl]methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-3-methylbutan-1-one
SMILESCC(C)CC(=O)N1CC[C@@H]2CN(CC3CNNC3c3ccc(F)cc3)C[C@@H]21
InChIInChI=1S/C21H31FN4O/c1-14(2)9-20(27)26-8-7-16-11-25(13-19(16)26)12-17-10-23-24-21(17)15-3-5-18(22)6-4-15/h3-6,14,16-17,19,21,23-24H,7-13H2,1-2H3/t16-,17?,19+,21?/m1/s1
InChIKeyUJJBMKXKSHJKRX-XVJXYWBYSA-N
XLogP2.17
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.50
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[(3aR,6aR)-5-[[3-(4-fluorophenyl)pyrazolidin-4-yl]methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-3-methylbutan-1-one 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

N-ethyl-N-[1-[[3-(4-fluorophenyl)pyrazolidin-4-yl]methyl]pyrrolidin-3-yl]acetamide
CID 75258810
(1R,5S)-3-[[3-(4-fluorophenyl)pyrazolidin-4-yl]methyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 133128241
1-[[3-(4-fluorophenyl)pyrazolidin-4-yl]methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 75588874
1-[4-[3-(4-fluorophenyl)pyrazolidine-4-carbonyl]piperazin-1-yl]ethanone
CID 134057149
4-[[3-(4-fluorophenyl)pyrazolidin-4-yl]methyl]-1,3-dimethylpiperazin-2-one
CID 75593656
3-(4-fluorophenyl)-N-(3-methylbutyl)pyrazolidine-4-carboxamide
CID 75266820
5-ethyl-5-[1-[[3-(4-fluorophenyl)pyrazolidin-4-yl]methyl]piperidin-4-yl]-3-(2-methylprop-2-enyl)imidazolidine-2,4-dione
CID 75099053
[3-(4-fluorophenyl)pyrazolidin-4-yl]-[3-[(4-methylpiperidin-1-yl)methyl]piperidin-1-yl]methanone
CID 52986939
2-[1-[[3-(4-chlorophenyl)pyrazolidin-4-yl]methyl]piperidin-4-yl]-N-methylacetamide
CID 75594509
(1R,6S)-9-[[3-(4-fluorophenyl)pyrazolidin-4-yl]methyl]-3,9-diazabicyclo[4.2.1]nonan-4-one
CID 133110482
N-[(4-fluorophenyl)methyl]-1-(3-methylbutanoyl)pyrrolidine-2-carboxamide
CID 170385944
1-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]-3-methylbutan-1-one
CID 110365702

Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,6aR)-5-[[3-(4-fluorophenyl)pyrazolidin-4-yl]methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-3-methylbutan-1-one?
The IUPAC name of 1-[(3aR,6aR)-5-[[3-(4-fluorophenyl)pyrazolidin-4-yl]methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-3-methylbutan-1-one (CID 133130403) is 1-[(3aR,6aR)-5-[[3-(4-fluorophenyl)pyrazolidin-4-yl]methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-3-methylbutan-1-one.
What is the SMILES notation for 1-[(3aR,6aR)-5-[[3-(4-fluorophenyl)pyrazolidin-4-yl]methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-3-methylbutan-1-one?
The canonical SMILES for 1-[(3aR,6aR)-5-[[3-(4-fluorophenyl)pyrazolidin-4-yl]methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-3-methylbutan-1-one is CC(C)CC(=O)N1CC[C@@H]2CN(CC3CNNC3c3ccc(F)cc3)C[C@@H]21.
What is the InChIKey of 1-[(3aR,6aR)-5-[[3-(4-fluorophenyl)pyrazolidin-4-yl]methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-3-methylbutan-1-one?
The InChIKey is UJJBMKXKSHJKRX-XVJXYWBYSA-N. The full InChI is InChI=1S/C21H31FN4O/c1-14(2)9-20(27)26-8-7-16-11-25(13-19(16)26)12-17-10-23-24-21(17)15-3-5-18(22)6-4-15/h3-6,14,16-17,19,21,23-24H,7-13H2,1-2H3/t16-,17?,19+,21?/m1/s1.
What are the key properties of 1-[(3aR,6aR)-5-[[3-(4-fluorophenyl)pyrazolidin-4-yl]methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-3-methylbutan-1-one?
1-[(3aR,6aR)-5-[[3-(4-fluorophenyl)pyrazolidin-4-yl]methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-3-methylbutan-1-one has a molecular weight of 374.50 g/mol, XLogP of 2.17, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,6aR)-5-[[3-(4-fluorophenyl)pyrazolidin-4-yl]methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-3-methylbutan-1-one is sourced from PubChem (CID 133130403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).