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

C23H29FN4O — CID 170507696

IUPAC1-[(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
SMILESCCCc1cc(N2C[C@H]3CN(C(=O)CC)[C@H](c4cccc(F)c4)[C@H]3C2)nc(C)n1
InChIInChI=1S/C23H29FN4O/c1-4-7-19-11-21(26-15(3)25-19)27-12-17-13-28(22(29)5-2)23(20(17)14-27)16-8-6-9-18(24)10-16/h6,8-11,17,20,23H,4-5,7,12-14H2,1-3H3/t17-,20-,23+/m0/s1
InChIKeyYYGJOELYYSWMIV-KPDCDPCYSA-N
MW396.51 g/mol
LogP3.92
Rot. Bonds5

About 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

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 (PubChem CID 170507696) has the molecular formula C23H29FN4O and a molecular weight of 396.51 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID170507696
Molecular FormulaC23H29FN4O
Molecular Weight396.51 g/mol
Exact Mass396.23
IUPAC Name1-[(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
SMILESCCCc1cc(N2C[C@H]3CN(C(=O)CC)[C@H](c4cccc(F)c4)[C@H]3C2)nc(C)n1
InChIInChI=1S/C23H29FN4O/c1-4-7-19-11-21(26-15(3)25-19)27-12-17-13-28(22(29)5-2)23(20(17)14-27)16-8-6-9-18(24)10-16/h6,8-11,17,20,23H,4-5,7,12-14H2,1-3H3/t17-,20-,23+/m0/s1
InChIKeyYYGJOELYYSWMIV-KPDCDPCYSA-N
XLogP3.92
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.51
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Related Compounds

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
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
(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
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
1-[(3aR,4R,6aS)-4-(3-fluorophenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone;hydrochloride
CID 171710345
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
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
[(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
(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
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)-4-(3-fluorophenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-4-(4-methoxyphenyl)butan-1-one;hydrochloride
CID 171711097

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCc1cc(N2C[C@H]3CN(C(=O)CC)[C@H](c4cccc(F)c4)[C@H]3C2)nc(C)n1.
What is the InChIKey of 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?
The InChIKey is YYGJOELYYSWMIV-KPDCDPCYSA-N. The full InChI is InChI=1S/C23H29FN4O/c1-4-7-19-11-21(26-15(3)25-19)27-12-17-13-28(22(29)5-2)23(20(17)14-27)16-8-6-9-18(24)10-16/h6,8-11,17,20,23H,4-5,7,12-14H2,1-3H3/t17-,20-,23+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 396.51 g/mol, XLogP of 3.92, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 170507696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).