(4R,6R)-6-[2-[4-(2-anilinopyrimidin-4-yl)-2-tert-butyl-5-[3-(trifluoromethyl)phenyl]imidazol-1-yl]ethyl]-4-hydroxyoxan-2-one;(3R,5R)-7-[2-tert-butyl-5-(4-fluorophenyl)-4-[2-(methylamino)pyrimidin-4-yl]imidazol-1-yl]-3,5-dihydroxyheptanoic acid;(4R,6R)-6-[2-[2-tert-butyl-5-(4-fluorophenyl)-4-[2-(methylamino)pyrimidin-4-yl]imidazol-1-yl]ethyl]-4-hydroxyoxan-2-one;(3R,5R)-7-[2-tert-butyl-5-(4-fluorophenyl)-4-pyridin-4-ylimidazol-1-yl]-3,5-dihydroxyheptanoic acid;(4R,6R)-6-[2-[2-tert-butyl-5-(4-fluorophenyl)-4-pyridin-4-ylimidazol-1-yl]ethyl]-4-hydroxyoxan-2-one

C₁₃₁H₁₅₂F₇N₂₁O₁₇ — CID 159515114

About (4R,6R)-6-[2-[4-(2-anilinopyrimidin-4-yl)-2-tert-butyl-5-[3-(trifluoromethyl)phenyl]imidazol-1-yl]ethyl]-4-hydroxyoxan-2-one;(3R,5R)-7-[2-tert-butyl-5-(4-fluorophenyl)-4-[2-(methylamino)pyrimidin-4-yl]imidazol-1-yl]-3,5-dihydroxyheptanoic acid;(4R,6R)-6-[2-[2-tert-butyl-5-(4-fluorophenyl)-4-[2-(methylamino)pyrimidin-4-yl]imidazol-1-yl]ethyl]-4-hydroxyoxan-2-one;(3R,5R)-7-[2-tert-butyl-5-(4-fluorophenyl)-4-pyridin-4-ylimidazol-1-yl]-3,5-dihydroxyheptanoic acid;(4R,6R)-6-[2-[2-tert-butyl-5-(4-fluorophenyl)-4-pyridin-4-ylimidazol-1-yl]ethyl]-4-hydroxyoxan-2-one

(4R,6R)-6-[2-[4-(2-anilinopyrimidin-4-yl)-2-tert-butyl-5-[3-(trifluoromethyl)phenyl]imidazol-1-yl]ethyl]-4-hydroxyoxan-2-one;(3R,5R)-7-[2-tert-butyl-5-(4-fluorophenyl)-4-[2-(methylamino)pyrimidin-4-yl]imidazol-1-yl]-3,5-dihydroxyheptanoic acid;(4R,6R)-6-[2-[2-tert-butyl-5-(4-fluorophenyl)-4-[2-(methylamino)pyrimidin-4-yl]imidazol-1-yl]ethyl]-4-hydroxyoxan-2-one;(3R,5R)-7-[2-tert-butyl-5-(4-fluorophenyl)-4-pyridin-4-ylimidazol-1-yl]-3,5-dihydroxyheptanoic acid;(4R,6R)-6-[2-[2-tert-butyl-5-(4-fluorophenyl)-4-pyridin-4-ylimidazol-1-yl]ethyl]-4-hydroxyoxan-2-one (PubChem CID 159515114) has the molecular formula C₁₃₁H₁₅₂F₇N₂₁O₁₇ and a molecular weight of 2425.77 g/mol. Its IUPAC name is (4R,6R)-6-[2-[4-(2-anilinopyrimidin-4-yl)-2-tert-butyl-5-[3-(trifluoromethyl)phenyl]imidazol-1-yl]ethyl]-4-hydroxyoxan-2-one;(3R,5R)-7-[2-tert-butyl-5-(4-fluorophenyl)-4-[2-(methylamino)pyrimidin-4-yl]imidazol-1-yl]-3,5-dihydroxyheptanoic acid;(4R,6R)-6-[2-[2-tert-butyl-5-(4-fluorophenyl)-4-[2-(methylamino)pyrimidin-4-yl]imidazol-1-yl]ethyl]-4-hydroxyoxan-2-one;(3R,5R)-7-[2-tert-butyl-5-(4-fluorophenyl)-4-pyridin-4-ylimidazol-1-yl]-3,5-dihydroxyheptanoic acid;(4R,6R)-6-[2-[2-tert-butyl-5-(4-fluorophenyl)-4-pyridin-4-ylimidazol-1-yl]ethyl]-4-hydroxyoxan-2-one.

Molecular Properties

• Compound Name: (4R,6R)-6-[2-[4-(2-anilinopyrimidin-4-yl)-2-tert-butyl-5-[3-(trifluoromethyl)phenyl]imidazol-1-yl]ethyl]-4-hydroxyoxan-2-one;(3R,5R)-7-[2-tert-butyl-5-(4-fluorophenyl)-4-[2-(methylamino)pyrimidin-4-yl]imidazol-1-yl]-3,5-dihydroxyheptanoic acid;(4R,6R)-6-[2-[2-tert-butyl-5-(4-fluorophenyl)-4-[2-(methylamino)pyrimidin-4-yl]imidazol-1-yl]ethyl]-4-hydroxyoxan-2-one;(3R,5R)-7-[2-tert-butyl-5-(4-fluorophenyl)-4-pyridin-4-ylimidazol-1-yl]-3,5-dihydroxyheptanoic acid;(4R,6R)-6-[2-[2-tert-butyl-5-(4-fluorophenyl)-4-pyridin-4-ylimidazol-1-yl]ethyl]-4-hydroxyoxan-2-one
• PubChem CID: 159515114
• Molecular Formula: C₁₃₁H₁₅₂F₇N₂₁O₁₇
• Molecular Weight: 2425.77 g/mol
• Exact Mass: 2424.16
• IUPAC Name: (4R,6R)-6-[2-[4-(2-anilinopyrimidin-4-yl)-2-tert-butyl-5-[3-(trifluoromethyl)phenyl]imidazol-1-yl]ethyl]-4-hydroxyoxan-2-one;(3R,5R)-7-[2-tert-butyl-5-(4-fluorophenyl)-4-[2-(methylamino)pyrimidin-4-yl]imidazol-1-yl]-3,5-dihydroxyheptanoic acid;(4R,6R)-6-[2-[2-tert-butyl-5-(4-fluorophenyl)-4-[2-(methylamino)pyrimidin-4-yl]imidazol-1-yl]ethyl]-4-hydroxyoxan-2-one;(3R,5R)-7-[2-tert-butyl-5-(4-fluorophenyl)-4-pyridin-4-ylimidazol-1-yl]-3,5-dihydroxyheptanoic acid;(4R,6R)-6-[2-[2-tert-butyl-5-(4-fluorophenyl)-4-pyridin-4-ylimidazol-1-yl]ethyl]-4-hydroxyoxan-2-one
• SMILES: CC(C)(C)c1nc(-c2ccnc(Nc3ccccc3)n2)c(-c2cccc(C(F)(F)F)c2)n1CC[C@@H]1C[C@@H](O)CC(=O)O1.CC(C)(C)c1nc(-c2ccncc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)O.CC(C)(C)c1nc(-c2ccncc2)c(-c2ccc(F)cc2)n1CC[C@@H]1C[C@@H](O)CC(=O)O1.CNc1nccc(-c2nc(C(C)(C)C)n(CC[C@@H](O)C[C@@H](O)CC(=O)O)c2-c2ccc(F)cc2)n1.CNc1nccc(-c2nc(C(C)(C)C)n(CC[C@@H]3C[C@@H](O)CC(=O)O3)c2-c2ccc(F)cc2)n1
• InChI: InChI=1S/C31H32F3N5O3.C25H32FN5O4.C25H30FN5O3.C25H30FN3O4.C25H28FN3O3/c1-30(2,3)28-38-26(24-12-14-35-29(37-24)36-21-10-5-4-6-11-21)27(19-8-7-9-20(16-19)31(32,33)34)39(28)15-13-23-17-22(40)18-25(41)42-23;1-25(2,3)23-30-21(19-9-11-28-24(27-4)29-19)22(15-5-7-16(26)8-6-15)31(23)12-10-17(32)13-18(33)14-20(34)35;1-25(2,3)23-30-21(19-9-11-28-24(27-4)29-19)22(15-5-7-16(26)8-6-15)31(23)12-10-18-13-17(32)14-20(33)34-18;1-25(2,3)24-28-22(16-8-11-27-12-9-16)23(17-4-6-18(26)7-5-17)29(24)13-10-19(30)14-20(31)15-21(32)33;1-25(2,3)24-28-22(16-8-11-27-12-9-16)23(17-4-6-18(26)7-5-17)29(24)13-10-20-14-19(30)15-21(31)32-20/h4-12,14,16,22-23,40H,13,15,17-18H2,1-3H3,(H,35,36,37);5-9,11,17-18,32-33H,10,12-14H2,1-4H3,(H,34,35)(H,27,28,29);5-9,11,17-18,32H,10,12-14H2,1-4H3,(H,27,28,29);4-9,11-12,19-20,30-31H,10,13-15H2,1-3H3,(H,32,33);4-9,11-12,19-20,30H,10,13-15H2,1-3H3/t22-,23-;2*17-,18-;2*19-,20-/m11111/s1
• InChIKey: MBBYJBRWGPNTGX-FEUDCBGDSA-N
• XLogP: 22.46
• TPSA: 523.42 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 36
• Rotatable Bonds: 37
• Heavy Atoms: 176
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2425.77
LogP ≤ 5	22.46
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4R,6R)-6-[2-[4-(2-anilinopyrimidin-4-yl)-2-tert-butyl-5-[3-(trifluoromethyl)phenyl]imidazol-1-yl]ethyl]-4-hydroxyoxan-2-one;(3R,5R)-7-[2-tert-butyl-5-(4-fluorophenyl)-4-[2-(methylamino)pyrimidin-4-yl]imidazol-1-yl]-3,5-dihydroxyheptanoic acid;(4R,6R)-6-[2-[2-tert-butyl-5-(4-fluorophenyl)-4-[2-(methylamino)pyrimidin-4-yl]imidazol-1-yl]ethyl]-4-hydroxyoxan-2-one;(3R,5R)-7-[2-tert-butyl-5-(4-fluorophenyl)-4-pyridin-4-ylimidazol-1-yl]-3,5-dihydroxyheptanoic acid;(4R,6R)-6-[2-[2-tert-butyl-5-(4-fluorophenyl)-4-pyridin-4-ylimidazol-1-yl]ethyl]-4-hydroxyoxan-2-one?

The IUPAC name of (4R,6R)-6-[2-[4-(2-anilinopyrimidin-4-yl)-2-tert-butyl-5-[3-(trifluoromethyl)phenyl]imidazol-1-yl]ethyl]-4-hydroxyoxan-2-one;(3R,5R)-7-[2-tert-butyl-5-(4-fluorophenyl)-4-[2-(methylamino)pyrimidin-4-yl]imidazol-1-yl]-3,5-dihydroxyheptanoic acid;(4R,6R)-6-[2-[2-tert-butyl-5-(4-fluorophenyl)-4-[2-(methylamino)pyrimidin-4-yl]imidazol-1-yl]ethyl]-4-hydroxyoxan-2-one;(3R,5R)-7-[2-tert-butyl-5-(4-fluorophenyl)-4-pyridin-4-ylimidazol-1-yl]-3,5-dihydroxyheptanoic acid;(4R,6R)-6-[2-[2-tert-butyl-5-(4-fluorophenyl)-4-pyridin-4-ylimidazol-1-yl]ethyl]-4-hydroxyoxan-2-one (CID 159515114) is (4R,6R)-6-[2-[4-(2-anilinopyrimidin-4-yl)-2-tert-butyl-5-[3-(trifluoromethyl)phenyl]imidazol-1-yl]ethyl]-4-hydroxyoxan-2-one;(3R,5R)-7-[2-tert-butyl-5-(4-fluorophenyl)-4-[2-(methylamino)pyrimidin-4-yl]imidazol-1-yl]-3,5-dihydroxyheptanoic acid;(4R,6R)-6-[2-[2-tert-butyl-5-(4-fluorophenyl)-4-[2-(methylamino)pyrimidin-4-yl]imidazol-1-yl]ethyl]-4-hydroxyoxan-2-one;(3R,5R)-7-[2-tert-butyl-5-(4-fluorophenyl)-4-pyridin-4-ylimidazol-1-yl]-3,5-dihydroxyheptanoic acid;(4R,6R)-6-[2-[2-tert-butyl-5-(4-fluorophenyl)-4-pyridin-4-ylimidazol-1-yl]ethyl]-4-hydroxyoxan-2-one.

What is the SMILES notation for (4R,6R)-6-[2-[4-(2-anilinopyrimidin-4-yl)-2-tert-butyl-5-[3-(trifluoromethyl)phenyl]imidazol-1-yl]ethyl]-4-hydroxyoxan-2-one;(3R,5R)-7-[2-tert-butyl-5-(4-fluorophenyl)-4-[2-(methylamino)pyrimidin-4-yl]imidazol-1-yl]-3,5-dihydroxyheptanoic acid;(4R,6R)-6-[2-[2-tert-butyl-5-(4-fluorophenyl)-4-[2-(methylamino)pyrimidin-4-yl]imidazol-1-yl]ethyl]-4-hydroxyoxan-2-one;(3R,5R)-7-[2-tert-butyl-5-(4-fluorophenyl)-4-pyridin-4-ylimidazol-1-yl]-3,5-dihydroxyheptanoic acid;(4R,6R)-6-[2-[2-tert-butyl-5-(4-fluorophenyl)-4-pyridin-4-ylimidazol-1-yl]ethyl]-4-hydroxyoxan-2-one?

The canonical SMILES for (4R,6R)-6-[2-[4-(2-anilinopyrimidin-4-yl)-2-tert-butyl-5-[3-(trifluoromethyl)phenyl]imidazol-1-yl]ethyl]-4-hydroxyoxan-2-one;(3R,5R)-7-[2-tert-butyl-5-(4-fluorophenyl)-4-[2-(methylamino)pyrimidin-4-yl]imidazol-1-yl]-3,5-dihydroxyheptanoic acid;(4R,6R)-6-[2-[2-tert-butyl-5-(4-fluorophenyl)-4-[2-(methylamino)pyrimidin-4-yl]imidazol-1-yl]ethyl]-4-hydroxyoxan-2-one;(3R,5R)-7-[2-tert-butyl-5-(4-fluorophenyl)-4-pyridin-4-ylimidazol-1-yl]-3,5-dihydroxyheptanoic acid;(4R,6R)-6-[2-[2-tert-butyl-5-(4-fluorophenyl)-4-pyridin-4-ylimidazol-1-yl]ethyl]-4-hydroxyoxan-2-one is CC(C)(C)c1nc(-c2ccnc(Nc3ccccc3)n2)c(-c2cccc(C(F)(F)F)c2)n1CC[C@@H]1C[C@@H](O)CC(=O)O1.CC(C)(C)c1nc(-c2ccncc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)O.CC(C)(C)c1nc(-c2ccncc2)c(-c2ccc(F)cc2)n1CC[C@@H]1C[C@@H](O)CC(=O)O1.CNc1nccc(-c2nc(C(C)(C)C)n(CC[C@@H](O)C[C@@H](O)CC(=O)O)c2-c2ccc(F)cc2)n1.CNc1nccc(-c2nc(C(C)(C)C)n(CC[C@@H]3C[C@@H](O)CC(=O)O3)c2-c2ccc(F)cc2)n1.

What is the InChIKey of (4R,6R)-6-[2-[4-(2-anilinopyrimidin-4-yl)-2-tert-butyl-5-[3-(trifluoromethyl)phenyl]imidazol-1-yl]ethyl]-4-hydroxyoxan-2-one;(3R,5R)-7-[2-tert-butyl-5-(4-fluorophenyl)-4-[2-(methylamino)pyrimidin-4-yl]imidazol-1-yl]-3,5-dihydroxyheptanoic acid;(4R,6R)-6-[2-[2-tert-butyl-5-(4-fluorophenyl)-4-[2-(methylamino)pyrimidin-4-yl]imidazol-1-yl]ethyl]-4-hydroxyoxan-2-one;(3R,5R)-7-[2-tert-butyl-5-(4-fluorophenyl)-4-pyridin-4-ylimidazol-1-yl]-3,5-dihydroxyheptanoic acid;(4R,6R)-6-[2-[2-tert-butyl-5-(4-fluorophenyl)-4-pyridin-4-ylimidazol-1-yl]ethyl]-4-hydroxyoxan-2-one?

The InChIKey is MBBYJBRWGPNTGX-FEUDCBGDSA-N. The full InChI is InChI=1S/C31H32F3N5O3.C25H32FN5O4.C25H30FN5O3.C25H30FN3O4.C25H28FN3O3/c1-30(2,3)28-38-26(24-12-14-35-29(37-24)36-21-10-5-4-6-11-21)27(19-8-7-9-20(16-19)31(32,33)34)39(28)15-13-23-17-22(40)18-25(41)42-23;1-25(2,3)23-30-21(19-9-11-28-24(27-4)29-19)22(15-5-7-16(26)8-6-15)31(23)12-10-17(32)13-18(33)14-20(34)35;1-25(2,3)23-30-21(19-9-11-28-24(27-4)29-19)22(15-5-7-16(26)8-6-15)31(23)12-10-18-13-17(32)14-20(33)34-18;1-25(2,3)24-28-22(16-8-11-27-12-9-16)23(17-4-6-18(26)7-5-17)29(24)13-10-19(30)14-20(31)15-21(32)33;1-25(2,3)24-28-22(16-8-11-27-12-9-16)23(17-4-6-18(26)7-5-17)29(24)13-10-20-14-19(30)15-21(31)32-20/h4-12,14,16,22-23,40H,13,15,17-18H2,1-3H3,(H,35,36,37);5-9,11,17-18,32-33H,10,12-14H2,1-4H3,(H,34,35)(H,27,28,29);5-9,11,17-18,32H,10,12-14H2,1-4H3,(H,27,28,29);4-9,11-12,19-20,30-31H,10,13-15H2,1-3H3,(H,32,33);4-9,11-12,19-20,30H,10,13-15H2,1-3H3/t22-,23-;2*17-,18-;2*19-,20-/m11111/s1.

What are the key properties of (4R,6R)-6-[2-[4-(2-anilinopyrimidin-4-yl)-2-tert-butyl-5-[3-(trifluoromethyl)phenyl]imidazol-1-yl]ethyl]-4-hydroxyoxan-2-one;(3R,5R)-7-[2-tert-butyl-5-(4-fluorophenyl)-4-[2-(methylamino)pyrimidin-4-yl]imidazol-1-yl]-3,5-dihydroxyheptanoic acid;(4R,6R)-6-[2-[2-tert-butyl-5-(4-fluorophenyl)-4-[2-(methylamino)pyrimidin-4-yl]imidazol-1-yl]ethyl]-4-hydroxyoxan-2-one;(3R,5R)-7-[2-tert-butyl-5-(4-fluorophenyl)-4-pyridin-4-ylimidazol-1-yl]-3,5-dihydroxyheptanoic acid;(4R,6R)-6-[2-[2-tert-butyl-5-(4-fluorophenyl)-4-pyridin-4-ylimidazol-1-yl]ethyl]-4-hydroxyoxan-2-one?

(4R,6R)-6-[2-[4-(2-anilinopyrimidin-4-yl)-2-tert-butyl-5-[3-(trifluoromethyl)phenyl]imidazol-1-yl]ethyl]-4-hydroxyoxan-2-one;(3R,5R)-7-[2-tert-butyl-5-(4-fluorophenyl)-4-[2-(methylamino)pyrimidin-4-yl]imidazol-1-yl]-3,5-dihydroxyheptanoic acid;(4R,6R)-6-[2-[2-tert-butyl-5-(4-fluorophenyl)-4-[2-(methylamino)pyrimidin-4-yl]imidazol-1-yl]ethyl]-4-hydroxyoxan-2-one;(3R,5R)-7-[2-tert-butyl-5-(4-fluorophenyl)-4-pyridin-4-ylimidazol-1-yl]-3,5-dihydroxyheptanoic acid;(4R,6R)-6-[2-[2-tert-butyl-5-(4-fluorophenyl)-4-pyridin-4-ylimidazol-1-yl]ethyl]-4-hydroxyoxan-2-one has a molecular weight of 2425.77 g/mol, XLogP of 22.46, 37 rotatable bonds, 12 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,6R)-6-[2-[4-(2-anilinopyrimidin-4-yl)-2-tert-butyl-5-[3-(trifluoromethyl)phenyl]imidazol-1-yl]ethyl]-4-hydroxyoxan-2-one;(3R,5R)-7-[2-tert-butyl-5-(4-fluorophenyl)-4-[2-(methylamino)pyrimidin-4-yl]imidazol-1-yl]-3,5-dihydroxyheptanoic acid;(4R,6R)-6-[2-[2-tert-butyl-5-(4-fluorophenyl)-4-[2-(methylamino)pyrimidin-4-yl]imidazol-1-yl]ethyl]-4-hydroxyoxan-2-one;(3R,5R)-7-[2-tert-butyl-5-(4-fluorophenyl)-4-pyridin-4-ylimidazol-1-yl]-3,5-dihydroxyheptanoic acid;(4R,6R)-6-[2-[2-tert-butyl-5-(4-fluorophenyl)-4-pyridin-4-ylimidazol-1-yl]ethyl]-4-hydroxyoxan-2-one is sourced from PubChem (CID 159515114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159515114 — identifiers, structure, computed properties (public domain)

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