1-[2-[(2-fluoro-3-methylphenyl)methyl]-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-phenylsulfanylethanone

C23H27FN2O2S — CID 138377659

IUPAC1-[2-[(2-fluoro-3-methylphenyl)methyl]-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-phenylsulfanylethanone
SMILESCc1cccc(CN2CC3CN(C(=O)CSc4ccccc4)CC3(CO)C2)c1F
InChIInChI=1S/C23H27FN2O2S/c1-17-6-5-7-18(22(17)24)10-25-11-19-12-26(15-23(19,14-25)16-27)21(28)13-29-20-8-3-2-4-9-20/h2-9,19,27H,10-16H2,1H3
InChIKeyZRRHKWOEOBTUHL-UHFFFAOYSA-N
MW414.55 g/mol
LogP3.18
Rot. Bonds6

About 1-[2-[(2-fluoro-3-methylphenyl)methyl]-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-phenylsulfanylethanone

1-[2-[(2-fluoro-3-methylphenyl)methyl]-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-phenylsulfanylethanone (PubChem CID 138377659) has the molecular formula C23H27FN2O2S and a molecular weight of 414.55 g/mol. Its IUPAC name is 1-[2-[(2-fluoro-3-methylphenyl)methyl]-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-phenylsulfanylethanone.

Molecular Properties

Compound Name1-[2-[(2-fluoro-3-methylphenyl)methyl]-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-phenylsulfanylethanone
PubChem CID138377659
Molecular FormulaC23H27FN2O2S
Molecular Weight414.55 g/mol
Exact Mass414.18
IUPAC Name1-[2-[(2-fluoro-3-methylphenyl)methyl]-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-phenylsulfanylethanone
SMILESCc1cccc(CN2CC3CN(C(=O)CSc4ccccc4)CC3(CO)C2)c1F
InChIInChI=1S/C23H27FN2O2S/c1-17-6-5-7-18(22(17)24)10-25-11-19-12-26(15-23(19,14-25)16-27)21(28)13-29-20-8-3-2-4-9-20/h2-9,19,27H,10-16H2,1H3
InChIKeyZRRHKWOEOBTUHL-UHFFFAOYSA-N
XLogP3.18
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.55
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[5-[(1,5-dimethylpyrazol-4-yl)methyl]-2-(2-phenylsulfanylethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-3a-yl]methanol
CID 138378687
N-[2-[2-[3a-(hydroxymethyl)-2-propyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethyl]sulfanylphenyl]acetamide
CID 138387821
1-[2-[3-(4-fluorophenoxy)propyl]-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-methylsulfanylethanone
CID 137335328
4-[[3a-(hydroxymethyl)-5-(2-methylsulfanylacetyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]methyl]-5-tert-butylfuran-2-carboxamide
CID 137338047
[2-[[2-(difluoromethoxy)phenyl]methyl]-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-pyridin-4-ylmethanone
CID 137338799
2-(2-fluorophenyl)sulfanyl-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]ethanone
CID 55359683
4-[[(3aS,6aS)-5-butanoyl-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]methyl]-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one
CID 170506491
1-[3-[(3aS,6aS)-2-(1-benzofuran-2-ylmethyl)-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-oxopropyl]pyridin-2-one
CID 169410646
1-(4-acetylpiperazin-1-yl)-2-phenylsulfanylethanone
CID 39073681
(E)-1-[2-[(1-ethylpyrazol-4-yl)methyl]-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-phenylprop-2-en-1-one
CID 138379667
1-[2-[[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-methoxypropan-1-one
CID 137342822
1-[5-[(2-chloro-6-fluorophenyl)methyl]-3a-(hydroxymethyl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-2-yl]ethanone
CID 171142774

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2-fluoro-3-methylphenyl)methyl]-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-phenylsulfanylethanone?
The IUPAC name of 1-[2-[(2-fluoro-3-methylphenyl)methyl]-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-phenylsulfanylethanone (CID 138377659) is 1-[2-[(2-fluoro-3-methylphenyl)methyl]-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-phenylsulfanylethanone.
What is the SMILES notation for 1-[2-[(2-fluoro-3-methylphenyl)methyl]-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-phenylsulfanylethanone?
The canonical SMILES for 1-[2-[(2-fluoro-3-methylphenyl)methyl]-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-phenylsulfanylethanone is Cc1cccc(CN2CC3CN(C(=O)CSc4ccccc4)CC3(CO)C2)c1F.
What is the InChIKey of 1-[2-[(2-fluoro-3-methylphenyl)methyl]-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-phenylsulfanylethanone?
The InChIKey is ZRRHKWOEOBTUHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN2O2S/c1-17-6-5-7-18(22(17)24)10-25-11-19-12-26(15-23(19,14-25)16-27)21(28)13-29-20-8-3-2-4-9-20/h2-9,19,27H,10-16H2,1H3.
What are the key properties of 1-[2-[(2-fluoro-3-methylphenyl)methyl]-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-phenylsulfanylethanone?
1-[2-[(2-fluoro-3-methylphenyl)methyl]-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-phenylsulfanylethanone has a molecular weight of 414.55 g/mol, XLogP of 3.18, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2-fluoro-3-methylphenyl)methyl]-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-phenylsulfanylethanone is sourced from PubChem (CID 138377659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).