2-[[5-(6-ethyl-5-fluoropyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-5-(trifluoromethyl)-1,3,4-oxadiazole

C16H18F4N6O — CID 155941841

IUPAC2-[[5-(6-ethyl-5-fluoropyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-5-(trifluoromethyl)-1,3,4-oxadiazole
SMILESCCc1ncnc(N2CC3CN(Cc4nnc(C(F)(F)F)o4)CC3C2)c1F
InChIInChI=1S/C16H18F4N6O/c1-2-11-13(17)14(22-8-21-11)26-5-9-3-25(4-10(9)6-26)7-12-23-24-15(27-12)16(18,19)20/h8-10H,2-7H2,1H3
InChIKeyAGNJCCRWMVBVAB-UHFFFAOYSA-N
MW386.35 g/mol
LogP2.15
Rot. Bonds4

About 2-[[5-(6-ethyl-5-fluoropyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-5-(trifluoromethyl)-1,3,4-oxadiazole

2-[[5-(6-ethyl-5-fluoropyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-5-(trifluoromethyl)-1,3,4-oxadiazole (PubChem CID 155941841) has the molecular formula C16H18F4N6O and a molecular weight of 386.35 g/mol. Its IUPAC name is 2-[[5-(6-ethyl-5-fluoropyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-5-(trifluoromethyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[[5-(6-ethyl-5-fluoropyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-5-(trifluoromethyl)-1,3,4-oxadiazole
PubChem CID155941841
Molecular FormulaC16H18F4N6O
Molecular Weight386.35 g/mol
Exact Mass386.15
IUPAC Name2-[[5-(6-ethyl-5-fluoropyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-5-(trifluoromethyl)-1,3,4-oxadiazole
SMILESCCc1ncnc(N2CC3CN(Cc4nnc(C(F)(F)F)o4)CC3C2)c1F
InChIInChI=1S/C16H18F4N6O/c1-2-11-13(17)14(22-8-21-11)26-5-9-3-25(4-10(9)6-26)7-12-23-24-15(27-12)16(18,19)20/h8-10H,2-7H2,1H3
InChIKeyAGNJCCRWMVBVAB-UHFFFAOYSA-N
XLogP2.15
TPSA71.18 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.35
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[[5-(6-ethyl-5-fluoropyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-5-(trifluoromethyl)-1,3,4-oxadiazole with MolForge

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Related Compounds

4-Methyl-6-(5-{[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]methyl}-octahydropyrrolo[3,4-c]pyrrol-2-yl)pyrimidine
CID 126931739
4-(Propan-2-yl)-6-(5-{[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]methyl}-octahydropyrrolo[3,4-c]pyrrol-2-yl)pyrimidine
CID 126932090
4-Tert-butyl-6-(5-{[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]methyl}-octahydropyrrolo[3,4-c]pyrrol-2-yl)pyrimidine
CID 126932431
4-Cyclopropyl-6-(5-{[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]methyl}-octahydropyrrolo[3,4-c]pyrrol-2-yl)pyrimidine
CID 126932729
4-(3,5-dimethyl-1H-pyrazol-1-yl)-6-(5-{[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]methyl}-octahydropyrrolo[3,4-c]pyrrol-2-yl)pyrimidine
CID 126933165
4,5-Dimethyl-6-(5-{[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]methyl}-octahydropyrrolo[3,4-c]pyrrol-2-yl)pyrimidine
CID 126933443
4-Cyclobutyl-6-(5-{[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]methyl}-octahydropyrrolo[3,4-c]pyrrol-2-yl)pyrimidine
CID 126933731
(3R)-1-(6-ethyl-5-fluoropyrimidin-4-yl)-4-[ethyl-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]amino]pyrrolidin-3-ol
CID 128998129
(3R,4R)-1-(6-ethyl-5-fluoropyrimidin-4-yl)-4-[ethyl-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]amino]pyrrolidin-3-ol
CID 129334220
(3R,4S)-1-(6-ethyl-5-fluoropyrimidin-4-yl)-4-[ethyl-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]amino]pyrrolidin-3-ol
CID 129334221
4-Ethyl-5-fluoro-6-(4-{[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]methyl}piperazin-1-yl)pyrimidine
CID 146079116
4-Ethyl-5-fluoro-6-{5-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-octahydropyrrolo[3,4-c]pyrrol-2-yl}pyrimidine
CID 155941715

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(6-ethyl-5-fluoropyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-5-(trifluoromethyl)-1,3,4-oxadiazole?
The IUPAC name of 2-[[5-(6-ethyl-5-fluoropyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-5-(trifluoromethyl)-1,3,4-oxadiazole (CID 155941841) is 2-[[5-(6-ethyl-5-fluoropyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-5-(trifluoromethyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-[[5-(6-ethyl-5-fluoropyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-5-(trifluoromethyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-[[5-(6-ethyl-5-fluoropyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-5-(trifluoromethyl)-1,3,4-oxadiazole is CCc1ncnc(N2CC3CN(Cc4nnc(C(F)(F)F)o4)CC3C2)c1F.
What is the InChIKey of 2-[[5-(6-ethyl-5-fluoropyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-5-(trifluoromethyl)-1,3,4-oxadiazole?
The InChIKey is AGNJCCRWMVBVAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F4N6O/c1-2-11-13(17)14(22-8-21-11)26-5-9-3-25(4-10(9)6-26)7-12-23-24-15(27-12)16(18,19)20/h8-10H,2-7H2,1H3.
What are the key properties of 2-[[5-(6-ethyl-5-fluoropyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-5-(trifluoromethyl)-1,3,4-oxadiazole?
2-[[5-(6-ethyl-5-fluoropyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-5-(trifluoromethyl)-1,3,4-oxadiazole has a molecular weight of 386.35 g/mol, XLogP of 2.15, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(6-ethyl-5-fluoropyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-5-(trifluoromethyl)-1,3,4-oxadiazole is sourced from PubChem (CID 155941841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).