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

C21H25FN4O3 — CID 171388820

IUPAC1-[(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
SMILESCCOCC(=O)N1C[C@@H]2CN(C(=O)c3nccn3C)C[C@@H]2[C@H]1c1cccc(F)c1
InChIInChI=1S/C21H25FN4O3/c1-3-29-13-18(27)26-11-15-10-25(21(28)20-23-7-8-24(20)2)12-17(15)19(26)14-5-4-6-16(22)9-14/h4-9,15,17,19H,3,10-13H2,1-2H3/t15-,17-,19+/m0/s1
InChIKeyRGBKKWLQRVXUOV-VDZJLULYSA-N
MW400.45 g/mol
LogP1.87
Rot. Bonds5

About 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

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 (PubChem CID 171388820) has the molecular formula C21H25FN4O3 and a molecular weight of 400.45 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID171388820
Molecular FormulaC21H25FN4O3
Molecular Weight400.45 g/mol
Exact Mass400.19
IUPAC Name1-[(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
SMILESCCOCC(=O)N1C[C@@H]2CN(C(=O)c3nccn3C)C[C@@H]2[C@H]1c1cccc(F)c1
InChIInChI=1S/C21H25FN4O3/c1-3-29-13-18(27)26-11-15-10-25(21(28)20-23-7-8-24(20)2)12-17(15)19(26)14-5-4-6-16(22)9-14/h4-9,15,17,19H,3,10-13H2,1-2H3/t15-,17-,19+/m0/s1
InChIKeyRGBKKWLQRVXUOV-VDZJLULYSA-N
XLogP1.87
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.45
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOCC(=O)N1C[C@@H]2CN(C(=O)c3nccn3C)C[C@@H]2[C@H]1c1cccc(F)c1.
What is the InChIKey of 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?
The InChIKey is RGBKKWLQRVXUOV-VDZJLULYSA-N. The full InChI is InChI=1S/C21H25FN4O3/c1-3-29-13-18(27)26-11-15-10-25(21(28)20-23-7-8-24(20)2)12-17(15)19(26)14-5-4-6-16(22)9-14/h4-9,15,17,19H,3,10-13H2,1-2H3/t15-,17-,19+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 400.45 g/mol, XLogP of 1.87, 5 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-(1-methylimidazole-2-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-ethoxyethanone is sourced from PubChem (CID 171388820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).