3-[2-fluoro-3-[4-[2-[4-[4-fluoro-2-[3-(6-pyridin-2-yl-3-pyridinyl)-1,2,4-oxadiazol-5-yl]phenyl]-3-propan-2-ylphenyl]cyclopropyl]-6-methoxypyrimidin-5-yl]phenyl]-5-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-1,2,4-oxadiazole

C57H45F5N10O3 — CID 177181081

About 3-[2-fluoro-3-[4-[2-[4-[4-fluoro-2-[3-(6-pyridin-2-yl-3-pyridinyl)-1,2,4-oxadiazol-5-yl]phenyl]-3-propan-2-ylphenyl]cyclopropyl]-6-methoxypyrimidin-5-yl]phenyl]-5-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-1,2,4-oxadiazole

3-[2-fluoro-3-[4-[2-[4-[4-fluoro-2-[3-(6-pyridin-2-yl-3-pyridinyl)-1,2,4-oxadiazol-5-yl]phenyl]-3-propan-2-ylphenyl]cyclopropyl]-6-methoxypyrimidin-5-yl]phenyl]-5-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-1,2,4-oxadiazole (PubChem CID 177181081) has the molecular formula C57H45F5N10O3 and a molecular weight of 1013.04 g/mol. Its IUPAC name is 3-[2-fluoro-3-[4-[2-[4-[4-fluoro-2-[3-(6-pyridin-2-yl-3-pyridinyl)-1,2,4-oxadiazol-5-yl]phenyl]-3-propan-2-ylphenyl]cyclopropyl]-6-methoxypyrimidin-5-yl]phenyl]-5-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-1,2,4-oxadiazole.

Molecular Properties

• Compound Name: 3-[2-fluoro-3-[4-[2-[4-[4-fluoro-2-[3-(6-pyridin-2-yl-3-pyridinyl)-1,2,4-oxadiazol-5-yl]phenyl]-3-propan-2-ylphenyl]cyclopropyl]-6-methoxypyrimidin-5-yl]phenyl]-5-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-1,2,4-oxadiazole
• PubChem CID: 177181081
• Molecular Formula: C57H45F5N10O3
• Molecular Weight: 1013.04 g/mol
• Exact Mass: 1012.36
• IUPAC Name: 3-[2-fluoro-3-[4-[2-[4-[4-fluoro-2-[3-(6-pyridin-2-yl-3-pyridinyl)-1,2,4-oxadiazol-5-yl]phenyl]-3-propan-2-ylphenyl]cyclopropyl]-6-methoxypyrimidin-5-yl]phenyl]-5-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-1,2,4-oxadiazole
• SMILES: COc1ncnc(C2CC2c2ccc(-c3ccc(F)cc3-c3nc(-c4ccc(-c5ccccn5)nc4)no3)c(C(C)C)c2)c1-c1cccc(-c2noc(Cc3ccc(-c4nc(C(F)(F)F)cn4C(C)C)cc3)n2)c1F
• InChI: InChI=1S/C57H45F5N10O3/c1-30(2)41-24-34(16-19-37(41)38-20-18-36(58)25-44(38)55-69-52(70-75-55)35-17-21-46(64-27-35)45-11-6-7-22-63-45)42-26-43(42)51-49(56(73-5)66-29-65-51)39-9-8-10-40(50(39)59)53-68-48(74-71-53)23-32-12-14-33(15-13-32)54-67-47(57(60,61)62)28-72(54)31(3)4/h6-22,24-25,27-31,42-43H,23,26H2,1-5H3
• InChIKey: IRGPQRLYKAQWNL-UHFFFAOYSA-N
• XLogP: 13.77
• TPSA: 156.45 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1013.04
LogP ≤ 5	13.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 3-[2-fluoro-3-[4-[2-[4-[4-fluoro-2-[3-(6-pyridin-2-yl-3-pyridinyl)-1,2,4-oxadiazol-5-yl]phenyl]-3-propan-2-ylphenyl]cyclopropyl]-6-methoxypyrimidin-5-yl]phenyl]-5-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-1,2,4-oxadiazole?

The IUPAC name of 3-[2-fluoro-3-[4-[2-[4-[4-fluoro-2-[3-(6-pyridin-2-yl-3-pyridinyl)-1,2,4-oxadiazol-5-yl]phenyl]-3-propan-2-ylphenyl]cyclopropyl]-6-methoxypyrimidin-5-yl]phenyl]-5-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-1,2,4-oxadiazole (CID 177181081) is 3-[2-fluoro-3-[4-[2-[4-[4-fluoro-2-[3-(6-pyridin-2-yl-3-pyridinyl)-1,2,4-oxadiazol-5-yl]phenyl]-3-propan-2-ylphenyl]cyclopropyl]-6-methoxypyrimidin-5-yl]phenyl]-5-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-1,2,4-oxadiazole.

What is the SMILES notation for 3-[2-fluoro-3-[4-[2-[4-[4-fluoro-2-[3-(6-pyridin-2-yl-3-pyridinyl)-1,2,4-oxadiazol-5-yl]phenyl]-3-propan-2-ylphenyl]cyclopropyl]-6-methoxypyrimidin-5-yl]phenyl]-5-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-1,2,4-oxadiazole?

The canonical SMILES for 3-[2-fluoro-3-[4-[2-[4-[4-fluoro-2-[3-(6-pyridin-2-yl-3-pyridinyl)-1,2,4-oxadiazol-5-yl]phenyl]-3-propan-2-ylphenyl]cyclopropyl]-6-methoxypyrimidin-5-yl]phenyl]-5-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-1,2,4-oxadiazole is COc1ncnc(C2CC2c2ccc(-c3ccc(F)cc3-c3nc(-c4ccc(-c5ccccn5)nc4)no3)c(C(C)C)c2)c1-c1cccc(-c2noc(Cc3ccc(-c4nc(C(F)(F)F)cn4C(C)C)cc3)n2)c1F.

What is the InChIKey of 3-[2-fluoro-3-[4-[2-[4-[4-fluoro-2-[3-(6-pyridin-2-yl-3-pyridinyl)-1,2,4-oxadiazol-5-yl]phenyl]-3-propan-2-ylphenyl]cyclopropyl]-6-methoxypyrimidin-5-yl]phenyl]-5-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-1,2,4-oxadiazole?

The InChIKey is IRGPQRLYKAQWNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H45F5N10O3/c1-30(2)41-24-34(16-19-37(41)38-20-18-36(58)25-44(38)55-69-52(70-75-55)35-17-21-46(64-27-35)45-11-6-7-22-63-45)42-26-43(42)51-49(56(73-5)66-29-65-51)39-9-8-10-40(50(39)59)53-68-48(74-71-53)23-32-12-14-33(15-13-32)54-67-47(57(60,61)62)28-72(54)31(3)4/h6-22,24-25,27-31,42-43H,23,26H2,1-5H3.

What are the key properties of 3-[2-fluoro-3-[4-[2-[4-[4-fluoro-2-[3-(6-pyridin-2-yl-3-pyridinyl)-1,2,4-oxadiazol-5-yl]phenyl]-3-propan-2-ylphenyl]cyclopropyl]-6-methoxypyrimidin-5-yl]phenyl]-5-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-1,2,4-oxadiazole?

3-[2-fluoro-3-[4-[2-[4-[4-fluoro-2-[3-(6-pyridin-2-yl-3-pyridinyl)-1,2,4-oxadiazol-5-yl]phenyl]-3-propan-2-ylphenyl]cyclopropyl]-6-methoxypyrimidin-5-yl]phenyl]-5-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-1,2,4-oxadiazole has a molecular weight of 1013.04 g/mol, XLogP of 13.77, 14 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-fluoro-3-[4-[2-[4-[4-fluoro-2-[3-(6-pyridin-2-yl-3-pyridinyl)-1,2,4-oxadiazol-5-yl]phenyl]-3-propan-2-ylphenyl]cyclopropyl]-6-methoxypyrimidin-5-yl]phenyl]-5-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-1,2,4-oxadiazole is sourced from PubChem (CID 177181081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).