1-[(3aR,4S,6aS)-4-(3-fluorophenyl)-2-(2-imidazol-1-ylethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-ethoxyethanone

C21H27FN4O2 — CID 171912590

IUPAC1-[(3aR,4S,6aS)-4-(3-fluorophenyl)-2-(2-imidazol-1-ylethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-ethoxyethanone
SMILESCCOCC(=O)N1C[C@@H]2CN(CCn3ccnc3)C[C@@H]2[C@H]1c1cccc(F)c1
InChIInChI=1S/C21H27FN4O2/c1-2-28-14-20(27)26-12-17-11-25(9-8-24-7-6-23-15-24)13-19(17)21(26)16-4-3-5-18(22)10-16/h3-7,10,15,17,19,21H,2,8-9,11-14H2,1H3/t17-,19-,21+/m0/s1
InChIKeyBPSVIBJRTGKKPZ-HFSMHLIXSA-N
MW386.47 g/mol
LogP2.19
Rot. Bonds7

About 1-[(3aR,4S,6aS)-4-(3-fluorophenyl)-2-(2-imidazol-1-ylethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-ethoxyethanone

1-[(3aR,4S,6aS)-4-(3-fluorophenyl)-2-(2-imidazol-1-ylethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-ethoxyethanone (PubChem CID 171912590) has the molecular formula C21H27FN4O2 and a molecular weight of 386.47 g/mol. Its IUPAC name is 1-[(3aR,4S,6aS)-4-(3-fluorophenyl)-2-(2-imidazol-1-ylethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-ethoxyethanone.

Molecular Properties

Compound Name1-[(3aR,4S,6aS)-4-(3-fluorophenyl)-2-(2-imidazol-1-ylethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-ethoxyethanone
PubChem CID171912590
Molecular FormulaC21H27FN4O2
Molecular Weight386.47 g/mol
Exact Mass386.21
IUPAC Name1-[(3aR,4S,6aS)-4-(3-fluorophenyl)-2-(2-imidazol-1-ylethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-ethoxyethanone
SMILESCCOCC(=O)N1C[C@@H]2CN(CCn3ccnc3)C[C@@H]2[C@H]1c1cccc(F)c1
InChIInChI=1S/C21H27FN4O2/c1-2-28-14-20(27)26-12-17-11-25(9-8-24-7-6-23-15-24)13-19(17)21(26)16-4-3-5-18(22)10-16/h3-7,10,15,17,19,21H,2,8-9,11-14H2,1H3/t17-,19-,21+/m0/s1
InChIKeyBPSVIBJRTGKKPZ-HFSMHLIXSA-N
XLogP2.19
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.47
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(3aR,4S,6aS)-4-(3-fluorophenyl)-2-(1-methylimidazole-2-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-ethoxyethanone
CID 171388820
1-[(3aR,4R,6aS)-4-(3-fluorophenyl)-2-[2-(1-methylimidazol-2-yl)ethyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-methoxypropan-1-one
CID 171386661
1-[(3aR,4S,6aS)-2-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-(3-fluorophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-methoxypropan-1-one
CID 171911736
1-[(3aS,4R,6aR)-4-(3-fluorophenyl)-5-(2-methoxyacetyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-2-(3-methyl-1,2-oxazol-5-yl)ethanone
CID 166614252
1-[(3aR,4S,6aS)-4-(3-fluorophenyl)-2-(1,3-thiazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-methoxypropan-1-one
CID 170503272
(3R,5S)-5-(3-fluorophenyl)-1-(2-imidazol-1-ylethyl)pyrrolidin-3-ol
CID 129480887
1-[(3aR,4S,6aS)-4-(3-fluorophenyl)-2-(2-methyl-6-propylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]propan-1-one
CID 170507696
1-[(3aR,4R,6aS)-4-(3-fluorophenyl)-2-quinolin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]propan-1-one
CID 170511285
(3aR,4S,6aS)-5-cyclopropylsulfonyl-2-(2-imidazol-1-ylethyl)-4-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 171385603
[(3aR,4S,6aS)-4-phenyl-2-[2-(1,2,4-triazol-4-yl)ethyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2,5-dimethylfuran-3-yl)methanone
CID 171915609
1-[(3-fluorophenyl)methylsulfonyl]-4-(2-imidazol-1-ylethyl)piperazine
CID 90533594
1-[(3aR,4S,6aS)-4-(2-methylphenyl)-2-pyridin-4-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-ethoxyethanone
CID 171912361

Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,4S,6aS)-4-(3-fluorophenyl)-2-(2-imidazol-1-ylethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-ethoxyethanone?
The IUPAC name of 1-[(3aR,4S,6aS)-4-(3-fluorophenyl)-2-(2-imidazol-1-ylethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-ethoxyethanone (CID 171912590) is 1-[(3aR,4S,6aS)-4-(3-fluorophenyl)-2-(2-imidazol-1-ylethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-ethoxyethanone.
What is the SMILES notation for 1-[(3aR,4S,6aS)-4-(3-fluorophenyl)-2-(2-imidazol-1-ylethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-ethoxyethanone?
The canonical SMILES for 1-[(3aR,4S,6aS)-4-(3-fluorophenyl)-2-(2-imidazol-1-ylethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-ethoxyethanone is CCOCC(=O)N1C[C@@H]2CN(CCn3ccnc3)C[C@@H]2[C@H]1c1cccc(F)c1.
What is the InChIKey of 1-[(3aR,4S,6aS)-4-(3-fluorophenyl)-2-(2-imidazol-1-ylethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-ethoxyethanone?
The InChIKey is BPSVIBJRTGKKPZ-HFSMHLIXSA-N. The full InChI is InChI=1S/C21H27FN4O2/c1-2-28-14-20(27)26-12-17-11-25(9-8-24-7-6-23-15-24)13-19(17)21(26)16-4-3-5-18(22)10-16/h3-7,10,15,17,19,21H,2,8-9,11-14H2,1H3/t17-,19-,21+/m0/s1.
What are the key properties of 1-[(3aR,4S,6aS)-4-(3-fluorophenyl)-2-(2-imidazol-1-ylethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-ethoxyethanone?
1-[(3aR,4S,6aS)-4-(3-fluorophenyl)-2-(2-imidazol-1-ylethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-ethoxyethanone has a molecular weight of 386.47 g/mol, XLogP of 2.19, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,4S,6aS)-4-(3-fluorophenyl)-2-(2-imidazol-1-ylethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-ethoxyethanone is sourced from PubChem (CID 171912590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).