(3aS,4R,6aR)-4-(3-fluorophenyl)-N,N-dimethyl-2-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide;formic acid

C22H27FN4O5 — CID 171329451

IUPAC(3aS,4R,6aR)-4-(3-fluorophenyl)-N,N-dimethyl-2-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide;formic acid
SMILESCc1cc(CC(=O)N2C[C@@H]3CN(C(=O)N(C)C)[C@@H](c4cccc(F)c4)[C@@H]3C2)on1.O=CO
InChIInChI=1S/C21H25FN4O3.CH2O2/c1-13-7-17(29-23-13)9-19(27)25-10-15-11-26(21(28)24(2)3)20(18(15)12-25)14-5-4-6-16(22)8-14;2-1-3/h4-8,15,18,20H,9-12H2,1-3H3;1H,(H,2,3)/t15-,18-,20+;/m1./s1
InChIKeyRDBXSFCFOKLWAF-FOSCJKOFSA-N
MW446.48 g/mol
LogP2.18
Rot. Bonds3

About (3aS,4R,6aR)-4-(3-fluorophenyl)-N,N-dimethyl-2-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide;formic acid

(3aS,4R,6aR)-4-(3-fluorophenyl)-N,N-dimethyl-2-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide;formic acid (PubChem CID 171329451) has the molecular formula C22H27FN4O5 and a molecular weight of 446.48 g/mol. Its IUPAC name is (3aS,4R,6aR)-4-(3-fluorophenyl)-N,N-dimethyl-2-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide;formic acid.

Molecular Properties

Compound Name(3aS,4R,6aR)-4-(3-fluorophenyl)-N,N-dimethyl-2-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide;formic acid
PubChem CID171329451
Molecular FormulaC22H27FN4O5
Molecular Weight446.48 g/mol
Exact Mass446.20
IUPAC Name(3aS,4R,6aR)-4-(3-fluorophenyl)-N,N-dimethyl-2-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide;formic acid
SMILESCc1cc(CC(=O)N2C[C@@H]3CN(C(=O)N(C)C)[C@@H](c4cccc(F)c4)[C@@H]3C2)on1.O=CO
InChIInChI=1S/C21H25FN4O3.CH2O2/c1-13-7-17(29-23-13)9-19(27)25-10-15-11-26(21(28)24(2)3)20(18(15)12-25)14-5-4-6-16(22)8-14;2-1-3/h4-8,15,18,20H,9-12H2,1-3H3;1H,(H,2,3)/t15-,18-,20+;/m1./s1
InChIKeyRDBXSFCFOKLWAF-FOSCJKOFSA-N
XLogP2.18
TPSA107.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.48
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3aS,4R,6aR)-4-(3-fluorophenyl)-N,N-dimethyl-2-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide;formic acid with MolForge

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Related Compounds

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
(3aS,4R,6aR)-4-(3-fluorophenyl)-N,N-dimethyl-2-[(6-methyl-3-pyridinyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide;formic acid
CID 171708097
[(3aR,4R,6aS)-4-(3-fluorophenyl)-2-[(3-methyl-1,2-oxazol-5-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-cyclobutylmethanone
CID 171906443
1-[(3R,4S)-3-(dimethylamino)-4-hydroxy-4-phenylpiperidin-1-yl]-2-(3-methyl-1,2-oxazol-5-yl)ethanone;formic acid
CID 171712958
1-[(3aS,4R,6aR)-4-(3-fluorophenyl)-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone;formic acid
CID 171708007
5-[[(3R)-3-(3-fluorophenyl)pyrrolidin-1-yl]methyl]-3-methyl-1,2-oxazole
CID 95313681
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
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,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-[(3aS,4R,6aR)-4-(3-fluorophenyl)-2-(1-propan-2-ylpyrazole-4-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone
CID 166623550
1-[(3R,3aS,6aS)-3-(3-fluorophenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-(3,4-dimethoxyphenyl)ethanone;hydrochloride
CID 171713414
1-[(3aS,4S,6aR)-4-(3-fluorophenyl)-2-(quinoline-4-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone
CID 166618472

Frequently Asked Questions

What is the IUPAC name of (3aS,4R,6aR)-4-(3-fluorophenyl)-N,N-dimethyl-2-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide;formic acid?
The IUPAC name of (3aS,4R,6aR)-4-(3-fluorophenyl)-N,N-dimethyl-2-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide;formic acid (CID 171329451) is (3aS,4R,6aR)-4-(3-fluorophenyl)-N,N-dimethyl-2-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide;formic acid.
What is the SMILES notation for (3aS,4R,6aR)-4-(3-fluorophenyl)-N,N-dimethyl-2-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide;formic acid?
The canonical SMILES for (3aS,4R,6aR)-4-(3-fluorophenyl)-N,N-dimethyl-2-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide;formic acid is Cc1cc(CC(=O)N2C[C@@H]3CN(C(=O)N(C)C)[C@@H](c4cccc(F)c4)[C@@H]3C2)on1.O=CO.
What is the InChIKey of (3aS,4R,6aR)-4-(3-fluorophenyl)-N,N-dimethyl-2-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide;formic acid?
The InChIKey is RDBXSFCFOKLWAF-FOSCJKOFSA-N. The full InChI is InChI=1S/C21H25FN4O3.CH2O2/c1-13-7-17(29-23-13)9-19(27)25-10-15-11-26(21(28)24(2)3)20(18(15)12-25)14-5-4-6-16(22)8-14;2-1-3/h4-8,15,18,20H,9-12H2,1-3H3;1H,(H,2,3)/t15-,18-,20+;/m1./s1.
What are the key properties of (3aS,4R,6aR)-4-(3-fluorophenyl)-N,N-dimethyl-2-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide;formic acid?
(3aS,4R,6aR)-4-(3-fluorophenyl)-N,N-dimethyl-2-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide;formic acid has a molecular weight of 446.48 g/mol, XLogP of 2.18, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,6aR)-4-(3-fluorophenyl)-N,N-dimethyl-2-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide;formic acid is sourced from PubChem (CID 171329451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).