[(3aR,4S,6aS)-2-(3-fluoro-2-pyridinyl)-4-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(5-methyl-1,2-oxazol-3-yl)methanone

C23H23FN4O2 — CID 171386718

IUPAC[(3aR,4S,6aS)-2-(3-fluoro-2-pyridinyl)-4-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
SMILESCc1cc(C(=O)N2C[C@@H]3CN(c4ncccc4F)C[C@@H]3[C@H]2c2ccccc2C)no1
InChIInChI=1S/C23H23FN4O2/c1-14-6-3-4-7-17(14)21-18-13-27(22-19(24)8-5-9-25-22)11-16(18)12-28(21)23(29)20-10-15(2)30-26-20/h3-10,16,18,21H,11-13H2,1-2H3/t16-,18-,21+/m0/s1
InChIKeyGQCAEYAIMUYSLR-DJPFJPOOSA-N
MW406.46 g/mol
LogP3.78
Rot. Bonds3

About [(3aR,4S,6aS)-2-(3-fluoro-2-pyridinyl)-4-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(5-methyl-1,2-oxazol-3-yl)methanone

[(3aR,4S,6aS)-2-(3-fluoro-2-pyridinyl)-4-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(5-methyl-1,2-oxazol-3-yl)methanone (PubChem CID 171386718) has the molecular formula C23H23FN4O2 and a molecular weight of 406.46 g/mol. Its IUPAC name is [(3aR,4S,6aS)-2-(3-fluoro-2-pyridinyl)-4-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(5-methyl-1,2-oxazol-3-yl)methanone.

Molecular Properties

Compound Name[(3aR,4S,6aS)-2-(3-fluoro-2-pyridinyl)-4-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
PubChem CID171386718
Molecular FormulaC23H23FN4O2
Molecular Weight406.46 g/mol
Exact Mass406.18
IUPAC Name[(3aR,4S,6aS)-2-(3-fluoro-2-pyridinyl)-4-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
SMILESCc1cc(C(=O)N2C[C@@H]3CN(c4ncccc4F)C[C@@H]3[C@H]2c2ccccc2C)no1
InChIInChI=1S/C23H23FN4O2/c1-14-6-3-4-7-17(14)21-18-13-27(22-19(24)8-5-9-25-22)11-16(18)12-28(21)23(29)20-10-15(2)30-26-20/h3-10,16,18,21H,11-13H2,1-2H3/t16-,18-,21+/m0/s1
InChIKeyGQCAEYAIMUYSLR-DJPFJPOOSA-N
XLogP3.78
TPSA62.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.46
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(3aR,4S,6aS)-2-(3-fluoro-2-pyridinyl)-4-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(5-methyl-1,2-oxazol-3-yl)methanone with MolForge

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Related Compounds

2-[(3aR,4S,6aS)-5-(5-methyl-1,2-oxazole-3-carbonyl)-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]pyridine-3-carboxylic acid
CID 171907241
[(3aR,4S,6aS)-4-(2-methylphenyl)-2-(2-methylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(3-methyl-1,2-oxazol-5-yl)methanone
CID 171908147
[(3aR,4R,6aS)-4-(2-methylphenyl)-2-pyridin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(4-chloro-1-methylpyrrol-2-yl)methanone
CID 171911672
[(3aR,4S,6aS)-4-(2-methylphenyl)-2-pyrimidin-4-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(furan-2-yl)methanone
CID 171911265
1-[(3aR,4R,6aS)-2-[(5-methyl-1,2-oxazol-3-yl)methyl]-4-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-cyclopentylethanone
CID 171385324
[(3aR,4S,6aR)-4-(2-methylphenyl)-2-(1,3,4-thiadiazol-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-phenylmethanone
CID 170502609
[(3aR,4S,6aS)-4-(2-methylphenyl)-2-(oxan-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-pyridin-3-ylmethanone
CID 171908837
(3aS,4R,6aR)-N,N-dimethyl-4-(2-methylphenyl)-2-(pyrazine-2-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide
CID 166615308
[(3aR,4S,6aS)-4-(2-methylphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(1,2-oxazol-5-yl)methanone;hydrochloride
CID 171706818
2-[(3aR,4S,6aS)-4-(2-methylphenyl)-5-(2-methylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]acetic acid
CID 171913047
[(3aR,4S,6aS)-2-[(1-methylimidazol-2-yl)methyl]-4-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-phenylmethanone
CID 171911149
[(3S,3aS,6aS)-2-methyl-3-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(5-phenyl-1,2-oxazol-3-yl)methanone;hydrochloride
CID 171709621

Frequently Asked Questions

What is the IUPAC name of [(3aR,4S,6aS)-2-(3-fluoro-2-pyridinyl)-4-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(5-methyl-1,2-oxazol-3-yl)methanone?
The IUPAC name of [(3aR,4S,6aS)-2-(3-fluoro-2-pyridinyl)-4-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(5-methyl-1,2-oxazol-3-yl)methanone (CID 171386718) is [(3aR,4S,6aS)-2-(3-fluoro-2-pyridinyl)-4-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(5-methyl-1,2-oxazol-3-yl)methanone.
What is the SMILES notation for [(3aR,4S,6aS)-2-(3-fluoro-2-pyridinyl)-4-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(5-methyl-1,2-oxazol-3-yl)methanone?
The canonical SMILES for [(3aR,4S,6aS)-2-(3-fluoro-2-pyridinyl)-4-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(5-methyl-1,2-oxazol-3-yl)methanone is Cc1cc(C(=O)N2C[C@@H]3CN(c4ncccc4F)C[C@@H]3[C@H]2c2ccccc2C)no1.
What is the InChIKey of [(3aR,4S,6aS)-2-(3-fluoro-2-pyridinyl)-4-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(5-methyl-1,2-oxazol-3-yl)methanone?
The InChIKey is GQCAEYAIMUYSLR-DJPFJPOOSA-N. The full InChI is InChI=1S/C23H23FN4O2/c1-14-6-3-4-7-17(14)21-18-13-27(22-19(24)8-5-9-25-22)11-16(18)12-28(21)23(29)20-10-15(2)30-26-20/h3-10,16,18,21H,11-13H2,1-2H3/t16-,18-,21+/m0/s1.
What are the key properties of [(3aR,4S,6aS)-2-(3-fluoro-2-pyridinyl)-4-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(5-methyl-1,2-oxazol-3-yl)methanone?
[(3aR,4S,6aS)-2-(3-fluoro-2-pyridinyl)-4-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(5-methyl-1,2-oxazol-3-yl)methanone has a molecular weight of 406.46 g/mol, XLogP of 3.78, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4S,6aS)-2-(3-fluoro-2-pyridinyl)-4-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(5-methyl-1,2-oxazol-3-yl)methanone is sourced from PubChem (CID 171386718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).