1-[(3aS,6aS)-1-pyrimidin-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-2-(4-fluorophenyl)ethanone

C18H19FN4O — CID 125235696

IUPAC1-[(3aS,6aS)-1-pyrimidin-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-2-(4-fluorophenyl)ethanone
SMILESO=C(Cc1ccc(F)cc1)N1CC[C@H]2[C@@H]1CCN2c1ncccn1
InChIInChI=1S/C18H19FN4O/c19-14-4-2-13(3-5-14)12-17(24)22-10-6-16-15(22)7-11-23(16)18-20-8-1-9-21-18/h1-5,8-9,15-16H,6-7,10-12H2/t15-,16-/m0/s1
InChIKeyTZPRLNOUDXMABC-HOTGVXAUSA-N
MW326.37 g/mol
LogP2.04
Rot. Bonds3

About 1-[(3aS,6aS)-1-pyrimidin-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-2-(4-fluorophenyl)ethanone

1-[(3aS,6aS)-1-pyrimidin-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-2-(4-fluorophenyl)ethanone (PubChem CID 125235696) has the molecular formula C18H19FN4O and a molecular weight of 326.37 g/mol. Its IUPAC name is 1-[(3aS,6aS)-1-pyrimidin-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-2-(4-fluorophenyl)ethanone.

Molecular Properties

Compound Name1-[(3aS,6aS)-1-pyrimidin-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-2-(4-fluorophenyl)ethanone
PubChem CID125235696
Molecular FormulaC18H19FN4O
Molecular Weight326.37 g/mol
Exact Mass326.15
IUPAC Name1-[(3aS,6aS)-1-pyrimidin-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-2-(4-fluorophenyl)ethanone
SMILESO=C(Cc1ccc(F)cc1)N1CC[C@H]2[C@@H]1CCN2c1ncccn1
InChIInChI=1S/C18H19FN4O/c19-14-4-2-13(3-5-14)12-17(24)22-10-6-16-15(22)7-11-23(16)18-20-8-1-9-21-18/h1-5,8-9,15-16H,6-7,10-12H2/t15-,16-/m0/s1
InChIKeyTZPRLNOUDXMABC-HOTGVXAUSA-N
XLogP2.04
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.37
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[(3aS,6aS)-1-pyrimidin-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-2-(4-fluorophenyl)ethanone with MolForge

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Related Compounds

1-[(3aS,6aR)-1-pyrimidin-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-2-(4-methoxyphenyl)ethanone
CID 124799840
(3aS,6aR)-1-[2-(4-fluorophenyl)acetyl]-4-pyridin-3-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 97386385
1-[(3aS,6aR)-1-pyrimidin-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-2-ethoxyethanone
CID 124826133
1-(2-cyclobutylpyrrolidin-1-yl)-2-(4-fluorophenyl)ethanone
CID 110871905
1-[(3aR,6aS)-1-(cyclopropylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-2-(4-fluorophenyl)ethanone;2,2,2-trifluoroacetic acid
CID 155828290
2-(4-fluorophenyl)-1-[(2S)-2-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)azetidin-1-yl]ethanone
CID 92570901
(3aR,6aS)-1-[2-(4-fluorophenyl)acetyl]-4-(2-methoxyethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 97458676
(4aR,9aR)-1-[2-(4-fluorophenyl)acetyl]-5-methyl-2,3,4,4a,7,8,9,9a-octahydropyrido[3,2-b]azepin-6-one
CID 110124795
1-[2-(4-fluorophenyl)acetyl]pyrrolidine-2-carboxylic acid
CID 16796004
2-(4-fluorophenyl)-1-(4-pyrazin-2-yloxypiperidin-1-yl)ethanone
CID 90559036
2-(4-fluorophenyl)-1-(3-pyridin-2-yloxyazetidin-1-yl)ethanone
CID 122247174
1-[2-(4-fluorophenyl)acetyl]-4-methylpiperidine-2-carboxylic acid
CID 114421350

Frequently Asked Questions

What is the IUPAC name of 1-[(3aS,6aS)-1-pyrimidin-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-2-(4-fluorophenyl)ethanone?
The IUPAC name of 1-[(3aS,6aS)-1-pyrimidin-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-2-(4-fluorophenyl)ethanone (CID 125235696) is 1-[(3aS,6aS)-1-pyrimidin-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-2-(4-fluorophenyl)ethanone.
What is the SMILES notation for 1-[(3aS,6aS)-1-pyrimidin-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-2-(4-fluorophenyl)ethanone?
The canonical SMILES for 1-[(3aS,6aS)-1-pyrimidin-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-2-(4-fluorophenyl)ethanone is O=C(Cc1ccc(F)cc1)N1CC[C@H]2[C@@H]1CCN2c1ncccn1.
What is the InChIKey of 1-[(3aS,6aS)-1-pyrimidin-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-2-(4-fluorophenyl)ethanone?
The InChIKey is TZPRLNOUDXMABC-HOTGVXAUSA-N. The full InChI is InChI=1S/C18H19FN4O/c19-14-4-2-13(3-5-14)12-17(24)22-10-6-16-15(22)7-11-23(16)18-20-8-1-9-21-18/h1-5,8-9,15-16H,6-7,10-12H2/t15-,16-/m0/s1.
What are the key properties of 1-[(3aS,6aS)-1-pyrimidin-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-2-(4-fluorophenyl)ethanone?
1-[(3aS,6aS)-1-pyrimidin-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-2-(4-fluorophenyl)ethanone has a molecular weight of 326.37 g/mol, XLogP of 2.04, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aS,6aS)-1-pyrimidin-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-2-(4-fluorophenyl)ethanone is sourced from PubChem (CID 125235696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).