3-[3-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-2-fluorophenyl]-5-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-1,2,4-oxadiazole

C28H22F4N6O2 — CID 177181266

About 3-[3-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-2-fluorophenyl]-5-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-1,2,4-oxadiazole

3-[3-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-2-fluorophenyl]-5-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-1,2,4-oxadiazole (PubChem CID 177181266) has the molecular formula C28H22F4N6O2 and a molecular weight of 550.52 g/mol. Its IUPAC name is 3-[3-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-2-fluorophenyl]-5-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-1,2,4-oxadiazole.

Molecular Properties

• Compound Name: 3-[3-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-2-fluorophenyl]-5-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-1,2,4-oxadiazole
• PubChem CID: 177181266
• Molecular Formula: C28H22F4N6O2
• Molecular Weight: 550.52 g/mol
• Exact Mass: 550.17
• IUPAC Name: 3-[3-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-2-fluorophenyl]-5-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-1,2,4-oxadiazole
• SMILES: COc1ncnc(C2CC2)c1-c1cccc(-c2noc(Cc3ccc(-c4nc(C(F)(F)F)cn4C)cc3)n2)c1F
• InChI: InChI=1S/C28H22F4N6O2/c1-38-13-20(28(30,31)32)35-26(38)17-8-6-15(7-9-17)12-21-36-25(37-40-21)19-5-3-4-18(23(19)29)22-24(16-10-11-16)33-14-34-27(22)39-2/h3-9,13-14,16H,10-12H2,1-2H3
• InChIKey: RTKTZTIJNKZQIP-UHFFFAOYSA-N
• XLogP: 6.23
• TPSA: 91.75 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.52
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-2-fluorophenyl]-5-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-1,2,4-oxadiazole?

The IUPAC name of 3-[3-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-2-fluorophenyl]-5-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-1,2,4-oxadiazole (CID 177181266) is 3-[3-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-2-fluorophenyl]-5-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-1,2,4-oxadiazole.

What is the SMILES notation for 3-[3-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-2-fluorophenyl]-5-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-1,2,4-oxadiazole?

The canonical SMILES for 3-[3-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-2-fluorophenyl]-5-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-1,2,4-oxadiazole is COc1ncnc(C2CC2)c1-c1cccc(-c2noc(Cc3ccc(-c4nc(C(F)(F)F)cn4C)cc3)n2)c1F.

What is the InChIKey of 3-[3-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-2-fluorophenyl]-5-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-1,2,4-oxadiazole?

The InChIKey is RTKTZTIJNKZQIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22F4N6O2/c1-38-13-20(28(30,31)32)35-26(38)17-8-6-15(7-9-17)12-21-36-25(37-40-21)19-5-3-4-18(23(19)29)22-24(16-10-11-16)33-14-34-27(22)39-2/h3-9,13-14,16H,10-12H2,1-2H3.

What are the key properties of 3-[3-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-2-fluorophenyl]-5-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-1,2,4-oxadiazole?

3-[3-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-2-fluorophenyl]-5-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-1,2,4-oxadiazole has a molecular weight of 550.52 g/mol, XLogP of 6.23, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-2-fluorophenyl]-5-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-1,2,4-oxadiazole is sourced from PubChem (CID 177181266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).