2-(4-fluoro-2-methylphenyl)-1-(5-pyridin-2-ylsulfonyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl)ethanone

C20H20FN3O3S — CID 146530250

IUPAC2-(4-fluoro-2-methylphenyl)-1-(5-pyridin-2-ylsulfonyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl)ethanone
SMILESCc1cc(F)ccc1CC(=O)N1CC2=C(C1)CN(S(=O)(=O)c1ccccn1)C2
InChIInChI=1S/C20H20FN3O3S/c1-14-8-18(21)6-5-15(14)9-20(25)23-10-16-12-24(13-17(16)11-23)28(26,27)19-4-2-3-7-22-19/h2-8H,9-13H2,1H3
InChIKeyHDKDMLLAPMNXSX-UHFFFAOYSA-N
MW401.46 g/mol
LogP1.91
Rot. Bonds4

About 2-(4-fluoro-2-methylphenyl)-1-(5-pyridin-2-ylsulfonyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl)ethanone

2-(4-fluoro-2-methylphenyl)-1-(5-pyridin-2-ylsulfonyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl)ethanone (PubChem CID 146530250) has the molecular formula C20H20FN3O3S and a molecular weight of 401.46 g/mol. Its IUPAC name is 2-(4-fluoro-2-methylphenyl)-1-(5-pyridin-2-ylsulfonyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl)ethanone.

Molecular Properties

Compound Name2-(4-fluoro-2-methylphenyl)-1-(5-pyridin-2-ylsulfonyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl)ethanone
PubChem CID146530250
Molecular FormulaC20H20FN3O3S
Molecular Weight401.46 g/mol
Exact Mass401.12
IUPAC Name2-(4-fluoro-2-methylphenyl)-1-(5-pyridin-2-ylsulfonyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl)ethanone
SMILESCc1cc(F)ccc1CC(=O)N1CC2=C(C1)CN(S(=O)(=O)c1ccccn1)C2
InChIInChI=1S/C20H20FN3O3S/c1-14-8-18(21)6-5-15(14)9-20(25)23-10-16-12-24(13-17(16)11-23)28(26,27)19-4-2-3-7-22-19/h2-8H,9-13H2,1H3
InChIKeyHDKDMLLAPMNXSX-UHFFFAOYSA-N
XLogP1.91
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-pyridin-3-yl-1-(5-pyridin-2-ylsulfonyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl)ethanone
CID 146530438
N-[(2-fluorophenyl)methyl]-5-pyridin-2-ylsulfonyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxamide
CID 152795036
2-(4-fluorophenyl)-1-(5-pyridin-3-ylsulfonyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl)ethanone
CID 146530247
2-(4-fluoro-2-methylphenyl)-1-(3-methyl-2-pyridinyl)ethanone
CID 114347182
2-(4-fluoro-2-methylphenyl)-1-(4-methoxypiperidin-1-yl)ethanone
CID 91772484
2-(4-fluoro-2-methylphenyl)acetic acid
CID 5016950
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(2,4-dimethylphenyl)ethanone
CID 95971117
1-[10-[2-(4-fluoro-2-methylphenyl)acetyl]-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]-2-methylpropan-1-one
CID 110074386
2-(4-fluoro-2-methylphenyl)-1-phenylethanone
CID 114347156
5-(4-fluorophenyl)sulfonyl-N-[(2-methoxyphenyl)methyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxamide
CID 146530065
2-[(2-chloro-4-fluorophenyl)methylsulfonyl]pyridine
CID 47038670
1,1-difluoro-3-(4-fluoro-2-methylphenyl)propan-2-one
CID 114347353

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluoro-2-methylphenyl)-1-(5-pyridin-2-ylsulfonyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl)ethanone?
The IUPAC name of 2-(4-fluoro-2-methylphenyl)-1-(5-pyridin-2-ylsulfonyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl)ethanone (CID 146530250) is 2-(4-fluoro-2-methylphenyl)-1-(5-pyridin-2-ylsulfonyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl)ethanone.
What is the SMILES notation for 2-(4-fluoro-2-methylphenyl)-1-(5-pyridin-2-ylsulfonyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl)ethanone?
The canonical SMILES for 2-(4-fluoro-2-methylphenyl)-1-(5-pyridin-2-ylsulfonyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl)ethanone is Cc1cc(F)ccc1CC(=O)N1CC2=C(C1)CN(S(=O)(=O)c1ccccn1)C2.
What is the InChIKey of 2-(4-fluoro-2-methylphenyl)-1-(5-pyridin-2-ylsulfonyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl)ethanone?
The InChIKey is HDKDMLLAPMNXSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN3O3S/c1-14-8-18(21)6-5-15(14)9-20(25)23-10-16-12-24(13-17(16)11-23)28(26,27)19-4-2-3-7-22-19/h2-8H,9-13H2,1H3.
What are the key properties of 2-(4-fluoro-2-methylphenyl)-1-(5-pyridin-2-ylsulfonyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl)ethanone?
2-(4-fluoro-2-methylphenyl)-1-(5-pyridin-2-ylsulfonyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl)ethanone has a molecular weight of 401.46 g/mol, XLogP of 1.91, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluoro-2-methylphenyl)-1-(5-pyridin-2-ylsulfonyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl)ethanone is sourced from PubChem (CID 146530250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).