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

C27H20F4N6O2 — CID 177181071

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

5-[5-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-2-fluorophenyl]-3-[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]-1,2,4-oxadiazole (PubChem CID 177181071) has the molecular formula C27H20F4N6O2 and a molecular weight of 536.49 g/mol. Its IUPAC name is 5-[5-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-2-fluorophenyl]-3-[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]-1,2,4-oxadiazole.

Molecular Properties

• Compound Name: 5-[5-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-2-fluorophenyl]-3-[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]-1,2,4-oxadiazole
• PubChem CID: 177181071
• Molecular Formula: C27H20F4N6O2
• Molecular Weight: 536.49 g/mol
• Exact Mass: 536.16
• IUPAC Name: 5-[5-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-2-fluorophenyl]-3-[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]-1,2,4-oxadiazole
• SMILES: COc1ncnc(C2CC2)c1-c1ccc(F)c(-c2nc(-c3ccc(-c4nc(C(F)(F)F)cn4C)cc3)no2)c1
• InChI: InChI=1S/C27H20F4N6O2/c1-37-12-20(27(29,30)31)34-24(37)16-7-5-15(6-8-16)23-35-25(39-36-23)18-11-17(9-10-19(18)28)21-22(14-3-4-14)32-13-33-26(21)38-2/h5-14H,3-4H2,1-2H3
• InChIKey: USXQYVKXZRLUBI-UHFFFAOYSA-N
• XLogP: 6.30
• TPSA: 91.75 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.49
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 5-[5-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-2-fluorophenyl]-3-[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]-1,2,4-oxadiazole (CID 177181071) is 5-[5-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-2-fluorophenyl]-3-[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]-1,2,4-oxadiazole.

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

The canonical SMILES for 5-[5-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-2-fluorophenyl]-3-[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]-1,2,4-oxadiazole is COc1ncnc(C2CC2)c1-c1ccc(F)c(-c2nc(-c3ccc(-c4nc(C(F)(F)F)cn4C)cc3)no2)c1.

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

The InChIKey is USXQYVKXZRLUBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20F4N6O2/c1-37-12-20(27(29,30)31)34-24(37)16-7-5-15(6-8-16)23-35-25(39-36-23)18-11-17(9-10-19(18)28)21-22(14-3-4-14)32-13-33-26(21)38-2/h5-14H,3-4H2,1-2H3.

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

5-[5-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-2-fluorophenyl]-3-[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]-1,2,4-oxadiazole has a molecular weight of 536.49 g/mol, XLogP of 6.30, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-2-fluorophenyl]-3-[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]-1,2,4-oxadiazole is sourced from PubChem (CID 177181071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).