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

C18H23F3N6O — CID 126932431

IUPAC2-[[5-(6-tert-butylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-5-(trifluoromethyl)-1,3,4-oxadiazole
SMILESCC(C)(C)c1cc(N2CC3CN(Cc4nnc(C(F)(F)F)o4)CC3C2)ncn1
InChIInChI=1S/C18H23F3N6O/c1-17(2,3)13-4-14(23-10-22-13)27-7-11-5-26(6-12(11)8-27)9-15-24-25-16(28-15)18(19,20)21/h4,10-12H,5-9H2,1-3H3
InChIKeyDOUCMPQCMCFWCA-UHFFFAOYSA-N
MW396.42 g/mol
LogP2.74
Rot. Bonds3

About 2-[[5-(6-tert-butylpyrimidin-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-tert-butylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-5-(trifluoromethyl)-1,3,4-oxadiazole (PubChem CID 126932431) has the molecular formula C18H23F3N6O and a molecular weight of 396.42 g/mol. Its IUPAC name is 2-[[5-(6-tert-butylpyrimidin-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-tert-butylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-5-(trifluoromethyl)-1,3,4-oxadiazole
PubChem CID126932431
Molecular FormulaC18H23F3N6O
Molecular Weight396.42 g/mol
Exact Mass396.19
IUPAC Name2-[[5-(6-tert-butylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-5-(trifluoromethyl)-1,3,4-oxadiazole
SMILESCC(C)(C)c1cc(N2CC3CN(Cc4nnc(C(F)(F)F)o4)CC3C2)ncn1
InChIInChI=1S/C18H23F3N6O/c1-17(2,3)13-4-14(23-10-22-13)27-7-11-5-26(6-12(11)8-27)9-15-24-25-16(28-15)18(19,20)21/h4,10-12H,5-9H2,1-3H3
InChIKeyDOUCMPQCMCFWCA-UHFFFAOYSA-N
XLogP2.74
TPSA71.18 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.42
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[[5-(6-tert-butylpyrimidin-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

6-Cyclopropyl-N-[(5-ethyl-1,3,4-oxadiazol-2-YL)methyl]-N-methylpyrimidin-4-amine
CID 72857867
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-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
4-Cyclopropyl-6-(4-{[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]methyl}piperazin-1-yl)pyrimidine
CID 145869085
4-Tert-butyl-2-(methylsulfanyl)-6-(4-{[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]methyl}piperazin-1-yl)pyrimidine
CID 154829119
4-Ethyl-5-fluoro-6-{5-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-octahydropyrrolo[3,4-c]pyrrol-2-yl}pyrimidine
CID 155941716
4-Ethyl-5-fluoro-6-(5-{[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]methyl}-octahydropyrrolo[3,4-c]pyrrol-2-yl)pyrimidine
CID 155941841
2-[(5-{2-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-octahydropyrrolo[3,4-c]pyrrol-2-yl)methyl]-5-(trifluoromethyl)-1,3,4-oxadiazole
CID 155974711

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(6-tert-butylpyrimidin-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-tert-butylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-5-(trifluoromethyl)-1,3,4-oxadiazole (CID 126932431) is 2-[[5-(6-tert-butylpyrimidin-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-tert-butylpyrimidin-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-tert-butylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-5-(trifluoromethyl)-1,3,4-oxadiazole is CC(C)(C)c1cc(N2CC3CN(Cc4nnc(C(F)(F)F)o4)CC3C2)ncn1.
What is the InChIKey of 2-[[5-(6-tert-butylpyrimidin-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 DOUCMPQCMCFWCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F3N6O/c1-17(2,3)13-4-14(23-10-22-13)27-7-11-5-26(6-12(11)8-27)9-15-24-25-16(28-15)18(19,20)21/h4,10-12H,5-9H2,1-3H3.
What are the key properties of 2-[[5-(6-tert-butylpyrimidin-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-tert-butylpyrimidin-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 396.42 g/mol, XLogP of 2.74, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(6-tert-butylpyrimidin-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 126932431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).