(E,3R,5S)-7-[4-(2-anilinopyrimidin-4-yl)-2-tert-butyl-5-[3-(trifluoromethyl)phenyl]imidazol-1-yl]-3,5-dihydroxyhept-6-enoic acid;(E,3R,5S)-7-[4-(2-anilinopyrimidin-4-yl)-5-(4-fluorophenyl)-2-(1-hydroxycyclopropyl)imidazol-1-yl]-3,5-dihydroxyhept-6-enoic acid;(4R,6S)-6-[(E)-2-[4-(2-anilinopyrimidin-4-yl)-5-(4-fluorophenyl)-2-(1-hydroxycyclopropyl)imidazol-1-yl]ethenyl]-4-hydroxyoxan-2-one;(E,3R,5S)-7-[4-(2-anilinopyrimidin-4-yl)-5-(4-fluorophenyl)-2-propan-2-ylimidazol-1-yl]-3,5-dihydroxyhept-6-enoic acid;(4R,6S)-6-[(E)-2-[4-(2-anilinopyrimidin-4-yl)-5-(4-fluorophenyl)-2-propan-2-ylimidazol-1-yl]ethenyl]-4-hydroxyoxan-2-one

C147H144F7N25O20 — CID 158956725

About (E,3R,5S)-7-[4-(2-anilinopyrimidin-4-yl)-2-tert-butyl-5-[3-(trifluoromethyl)phenyl]imidazol-1-yl]-3,5-dihydroxyhept-6-enoic acid;(E,3R,5S)-7-[4-(2-anilinopyrimidin-4-yl)-5-(4-fluorophenyl)-2-(1-hydroxycyclopropyl)imidazol-1-yl]-3,5-dihydroxyhept-6-enoic acid;(4R,6S)-6-[(E)-2-[4-(2-anilinopyrimidin-4-yl)-5-(4-fluorophenyl)-2-(1-hydroxycyclopropyl)imidazol-1-yl]ethenyl]-4-hydroxyoxan-2-one;(E,3R,5S)-7-[4-(2-anilinopyrimidin-4-yl)-5-(4-fluorophenyl)-2-propan-2-ylimidazol-1-yl]-3,5-dihydroxyhept-6-enoic acid;(4R,6S)-6-[(E)-2-[4-(2-anilinopyrimidin-4-yl)-5-(4-fluorophenyl)-2-propan-2-ylimidazol-1-yl]ethenyl]-4-hydroxyoxan-2-one

(E,3R,5S)-7-[4-(2-anilinopyrimidin-4-yl)-2-tert-butyl-5-[3-(trifluoromethyl)phenyl]imidazol-1-yl]-3,5-dihydroxyhept-6-enoic acid;(E,3R,5S)-7-[4-(2-anilinopyrimidin-4-yl)-5-(4-fluorophenyl)-2-(1-hydroxycyclopropyl)imidazol-1-yl]-3,5-dihydroxyhept-6-enoic acid;(4R,6S)-6-[(E)-2-[4-(2-anilinopyrimidin-4-yl)-5-(4-fluorophenyl)-2-(1-hydroxycyclopropyl)imidazol-1-yl]ethenyl]-4-hydroxyoxan-2-one;(E,3R,5S)-7-[4-(2-anilinopyrimidin-4-yl)-5-(4-fluorophenyl)-2-propan-2-ylimidazol-1-yl]-3,5-dihydroxyhept-6-enoic acid;(4R,6S)-6-[(E)-2-[4-(2-anilinopyrimidin-4-yl)-5-(4-fluorophenyl)-2-propan-2-ylimidazol-1-yl]ethenyl]-4-hydroxyoxan-2-one (PubChem CID 158956725) has the molecular formula C147H144F7N25O20 and a molecular weight of 2713.91 g/mol. Its IUPAC name is (E,3R,5S)-7-[4-(2-anilinopyrimidin-4-yl)-2-tert-butyl-5-[3-(trifluoromethyl)phenyl]imidazol-1-yl]-3,5-dihydroxyhept-6-enoic acid;(E,3R,5S)-7-[4-(2-anilinopyrimidin-4-yl)-5-(4-fluorophenyl)-2-(1-hydroxycyclopropyl)imidazol-1-yl]-3,5-dihydroxyhept-6-enoic acid;(4R,6S)-6-[(E)-2-[4-(2-anilinopyrimidin-4-yl)-5-(4-fluorophenyl)-2-(1-hydroxycyclopropyl)imidazol-1-yl]ethenyl]-4-hydroxyoxan-2-one;(E,3R,5S)-7-[4-(2-anilinopyrimidin-4-yl)-5-(4-fluorophenyl)-2-propan-2-ylimidazol-1-yl]-3,5-dihydroxyhept-6-enoic acid;(4R,6S)-6-[(E)-2-[4-(2-anilinopyrimidin-4-yl)-5-(4-fluorophenyl)-2-propan-2-ylimidazol-1-yl]ethenyl]-4-hydroxyoxan-2-one.

Molecular Properties

• Compound Name: (E,3R,5S)-7-[4-(2-anilinopyrimidin-4-yl)-2-tert-butyl-5-[3-(trifluoromethyl)phenyl]imidazol-1-yl]-3,5-dihydroxyhept-6-enoic acid;(E,3R,5S)-7-[4-(2-anilinopyrimidin-4-yl)-5-(4-fluorophenyl)-2-(1-hydroxycyclopropyl)imidazol-1-yl]-3,5-dihydroxyhept-6-enoic acid;(4R,6S)-6-[(E)-2-[4-(2-anilinopyrimidin-4-yl)-5-(4-fluorophenyl)-2-(1-hydroxycyclopropyl)imidazol-1-yl]ethenyl]-4-hydroxyoxan-2-one;(E,3R,5S)-7-[4-(2-anilinopyrimidin-4-yl)-5-(4-fluorophenyl)-2-propan-2-ylimidazol-1-yl]-3,5-dihydroxyhept-6-enoic acid;(4R,6S)-6-[(E)-2-[4-(2-anilinopyrimidin-4-yl)-5-(4-fluorophenyl)-2-propan-2-ylimidazol-1-yl]ethenyl]-4-hydroxyoxan-2-one
• PubChem CID: 158956725
• Molecular Formula: C147H144F7N25O20
• Molecular Weight: 2713.91 g/mol
• Exact Mass: 2712.09
• IUPAC Name: (E,3R,5S)-7-[4-(2-anilinopyrimidin-4-yl)-2-tert-butyl-5-[3-(trifluoromethyl)phenyl]imidazol-1-yl]-3,5-dihydroxyhept-6-enoic acid;(E,3R,5S)-7-[4-(2-anilinopyrimidin-4-yl)-5-(4-fluorophenyl)-2-(1-hydroxycyclopropyl)imidazol-1-yl]-3,5-dihydroxyhept-6-enoic acid;(4R,6S)-6-[(E)-2-[4-(2-anilinopyrimidin-4-yl)-5-(4-fluorophenyl)-2-(1-hydroxycyclopropyl)imidazol-1-yl]ethenyl]-4-hydroxyoxan-2-one;(E,3R,5S)-7-[4-(2-anilinopyrimidin-4-yl)-5-(4-fluorophenyl)-2-propan-2-ylimidazol-1-yl]-3,5-dihydroxyhept-6-enoic acid;(4R,6S)-6-[(E)-2-[4-(2-anilinopyrimidin-4-yl)-5-(4-fluorophenyl)-2-propan-2-ylimidazol-1-yl]ethenyl]-4-hydroxyoxan-2-one
• SMILES: CC(C)(C)c1nc(-c2ccnc(Nc3ccccc3)n2)c(-c2cccc(C(F)(F)F)c2)n1/C=C/[C@@H](O)C[C@@H](O)CC(=O)O.CC(C)c1nc(-c2ccnc(Nc3ccccc3)n2)c(-c2ccc(F)cc2)n1/C=C/[C@@H](O)C[C@@H](O)CC(=O)O.CC(C)c1nc(-c2ccnc(Nc3ccccc3)n2)c(-c2ccc(F)cc2)n1/C=C/[C@@H]1C[C@@H](O)CC(=O)O1.O=C(O)C[C@H](O)C[C@H](O)/C=C/n1c(C2(O)CC2)nc(-c2ccnc(Nc3ccccc3)n2)c1-c1ccc(F)cc1.O=C1C[C@H](O)C[C@@H](/C=C/n2c(C3(O)CC3)nc(-c3ccnc(Nc4ccccc4)n3)c2-c2ccc(F)cc2)O1
• InChI: InChI=1S/C31H32F3N5O4.C29H28FN5O5.C29H26FN5O4.C29H30FN5O4.C29H28FN5O3/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)15-13-22(40)17-23(41)18-25(42)43;30-19-8-6-18(7-9-19)26-25(23-10-14-31-28(33-23)32-20-4-2-1-3-5-20)34-27(29(40)12-13-29)35(26)15-11-21(36)16-22(37)17-24(38)39;30-19-8-6-18(7-9-19)26-25(23-10-14-31-28(33-23)32-20-4-2-1-3-5-20)34-27(29(38)12-13-29)35(26)15-11-22-16-21(36)17-24(37)39-22;1-18(2)28-34-26(24-12-14-31-29(33-24)32-21-6-4-3-5-7-21)27(19-8-10-20(30)11-9-19)35(28)15-13-22(36)16-23(37)17-25(38)39;1-18(2)28-34-26(24-12-14-31-29(33-24)32-21-6-4-3-5-7-21)27(19-8-10-20(30)11-9-19)35(28)15-13-23-16-22(36)17-25(37)38-23/h4-16,22-23,40-41H,17-18H2,1-3H3,(H,42,43)(H,35,36,37);1-11,14-15,21-22,36-37,40H,12-13,16-17H2,(H,38,39)(H,31,32,33);1-11,14-15,21-22,36,38H,12-13,16-17H2,(H,31,32,33);3-15,18,22-23,36-37H,16-17H2,1-2H3,(H,38,39)(H,31,32,33);3-15,18,22-23,36H,16-17H2,1-2H3,(H,31,32,33)/b15-13+;2*15-11+;2*15-13+/t22-,23-;2*21-,22-;2*22-,23-/m11111/s1
• InChIKey: JMCCLQPQKYFTTC-WTYWVMESSA-N
• XLogP: 25.08
• TPSA: 644.95 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 42
• Rotatable Bonds: 46
• Heavy Atoms: 199
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2713.91
LogP ≤ 5	25.08
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	42

Frequently Asked Questions

What is the IUPAC name of (E,3R,5S)-7-[4-(2-anilinopyrimidin-4-yl)-2-tert-butyl-5-[3-(trifluoromethyl)phenyl]imidazol-1-yl]-3,5-dihydroxyhept-6-enoic acid;(E,3R,5S)-7-[4-(2-anilinopyrimidin-4-yl)-5-(4-fluorophenyl)-2-(1-hydroxycyclopropyl)imidazol-1-yl]-3,5-dihydroxyhept-6-enoic acid;(4R,6S)-6-[(E)-2-[4-(2-anilinopyrimidin-4-yl)-5-(4-fluorophenyl)-2-(1-hydroxycyclopropyl)imidazol-1-yl]ethenyl]-4-hydroxyoxan-2-one;(E,3R,5S)-7-[4-(2-anilinopyrimidin-4-yl)-5-(4-fluorophenyl)-2-propan-2-ylimidazol-1-yl]-3,5-dihydroxyhept-6-enoic acid;(4R,6S)-6-[(E)-2-[4-(2-anilinopyrimidin-4-yl)-5-(4-fluorophenyl)-2-propan-2-ylimidazol-1-yl]ethenyl]-4-hydroxyoxan-2-one?

The IUPAC name of (E,3R,5S)-7-[4-(2-anilinopyrimidin-4-yl)-2-tert-butyl-5-[3-(trifluoromethyl)phenyl]imidazol-1-yl]-3,5-dihydroxyhept-6-enoic acid;(E,3R,5S)-7-[4-(2-anilinopyrimidin-4-yl)-5-(4-fluorophenyl)-2-(1-hydroxycyclopropyl)imidazol-1-yl]-3,5-dihydroxyhept-6-enoic acid;(4R,6S)-6-[(E)-2-[4-(2-anilinopyrimidin-4-yl)-5-(4-fluorophenyl)-2-(1-hydroxycyclopropyl)imidazol-1-yl]ethenyl]-4-hydroxyoxan-2-one;(E,3R,5S)-7-[4-(2-anilinopyrimidin-4-yl)-5-(4-fluorophenyl)-2-propan-2-ylimidazol-1-yl]-3,5-dihydroxyhept-6-enoic acid;(4R,6S)-6-[(E)-2-[4-(2-anilinopyrimidin-4-yl)-5-(4-fluorophenyl)-2-propan-2-ylimidazol-1-yl]ethenyl]-4-hydroxyoxan-2-one (CID 158956725) is (E,3R,5S)-7-[4-(2-anilinopyrimidin-4-yl)-2-tert-butyl-5-[3-(trifluoromethyl)phenyl]imidazol-1-yl]-3,5-dihydroxyhept-6-enoic acid;(E,3R,5S)-7-[4-(2-anilinopyrimidin-4-yl)-5-(4-fluorophenyl)-2-(1-hydroxycyclopropyl)imidazol-1-yl]-3,5-dihydroxyhept-6-enoic acid;(4R,6S)-6-[(E)-2-[4-(2-anilinopyrimidin-4-yl)-5-(4-fluorophenyl)-2-(1-hydroxycyclopropyl)imidazol-1-yl]ethenyl]-4-hydroxyoxan-2-one;(E,3R,5S)-7-[4-(2-anilinopyrimidin-4-yl)-5-(4-fluorophenyl)-2-propan-2-ylimidazol-1-yl]-3,5-dihydroxyhept-6-enoic acid;(4R,6S)-6-[(E)-2-[4-(2-anilinopyrimidin-4-yl)-5-(4-fluorophenyl)-2-propan-2-ylimidazol-1-yl]ethenyl]-4-hydroxyoxan-2-one.

What is the SMILES notation for (E,3R,5S)-7-[4-(2-anilinopyrimidin-4-yl)-2-tert-butyl-5-[3-(trifluoromethyl)phenyl]imidazol-1-yl]-3,5-dihydroxyhept-6-enoic acid;(E,3R,5S)-7-[4-(2-anilinopyrimidin-4-yl)-5-(4-fluorophenyl)-2-(1-hydroxycyclopropyl)imidazol-1-yl]-3,5-dihydroxyhept-6-enoic acid;(4R,6S)-6-[(E)-2-[4-(2-anilinopyrimidin-4-yl)-5-(4-fluorophenyl)-2-(1-hydroxycyclopropyl)imidazol-1-yl]ethenyl]-4-hydroxyoxan-2-one;(E,3R,5S)-7-[4-(2-anilinopyrimidin-4-yl)-5-(4-fluorophenyl)-2-propan-2-ylimidazol-1-yl]-3,5-dihydroxyhept-6-enoic acid;(4R,6S)-6-[(E)-2-[4-(2-anilinopyrimidin-4-yl)-5-(4-fluorophenyl)-2-propan-2-ylimidazol-1-yl]ethenyl]-4-hydroxyoxan-2-one?

The canonical SMILES for (E,3R,5S)-7-[4-(2-anilinopyrimidin-4-yl)-2-tert-butyl-5-[3-(trifluoromethyl)phenyl]imidazol-1-yl]-3,5-dihydroxyhept-6-enoic acid;(E,3R,5S)-7-[4-(2-anilinopyrimidin-4-yl)-5-(4-fluorophenyl)-2-(1-hydroxycyclopropyl)imidazol-1-yl]-3,5-dihydroxyhept-6-enoic acid;(4R,6S)-6-[(E)-2-[4-(2-anilinopyrimidin-4-yl)-5-(4-fluorophenyl)-2-(1-hydroxycyclopropyl)imidazol-1-yl]ethenyl]-4-hydroxyoxan-2-one;(E,3R,5S)-7-[4-(2-anilinopyrimidin-4-yl)-5-(4-fluorophenyl)-2-propan-2-ylimidazol-1-yl]-3,5-dihydroxyhept-6-enoic acid;(4R,6S)-6-[(E)-2-[4-(2-anilinopyrimidin-4-yl)-5-(4-fluorophenyl)-2-propan-2-ylimidazol-1-yl]ethenyl]-4-hydroxyoxan-2-one is CC(C)(C)c1nc(-c2ccnc(Nc3ccccc3)n2)c(-c2cccc(C(F)(F)F)c2)n1/C=C/[C@@H](O)C[C@@H](O)CC(=O)O.CC(C)c1nc(-c2ccnc(Nc3ccccc3)n2)c(-c2ccc(F)cc2)n1/C=C/[C@@H](O)C[C@@H](O)CC(=O)O.CC(C)c1nc(-c2ccnc(Nc3ccccc3)n2)c(-c2ccc(F)cc2)n1/C=C/[C@@H]1C[C@@H](O)CC(=O)O1.O=C(O)C[C@H](O)C[C@H](O)/C=C/n1c(C2(O)CC2)nc(-c2ccnc(Nc3ccccc3)n2)c1-c1ccc(F)cc1.O=C1C[C@H](O)C[C@@H](/C=C/n2c(C3(O)CC3)nc(-c3ccnc(Nc4ccccc4)n3)c2-c2ccc(F)cc2)O1.

What is the InChIKey of (E,3R,5S)-7-[4-(2-anilinopyrimidin-4-yl)-2-tert-butyl-5-[3-(trifluoromethyl)phenyl]imidazol-1-yl]-3,5-dihydroxyhept-6-enoic acid;(E,3R,5S)-7-[4-(2-anilinopyrimidin-4-yl)-5-(4-fluorophenyl)-2-(1-hydroxycyclopropyl)imidazol-1-yl]-3,5-dihydroxyhept-6-enoic acid;(4R,6S)-6-[(E)-2-[4-(2-anilinopyrimidin-4-yl)-5-(4-fluorophenyl)-2-(1-hydroxycyclopropyl)imidazol-1-yl]ethenyl]-4-hydroxyoxan-2-one;(E,3R,5S)-7-[4-(2-anilinopyrimidin-4-yl)-5-(4-fluorophenyl)-2-propan-2-ylimidazol-1-yl]-3,5-dihydroxyhept-6-enoic acid;(4R,6S)-6-[(E)-2-[4-(2-anilinopyrimidin-4-yl)-5-(4-fluorophenyl)-2-propan-2-ylimidazol-1-yl]ethenyl]-4-hydroxyoxan-2-one?

The InChIKey is JMCCLQPQKYFTTC-WTYWVMESSA-N. The full InChI is InChI=1S/C31H32F3N5O4.C29H28FN5O5.C29H26FN5O4.C29H30FN5O4.C29H28FN5O3/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)15-13-22(40)17-23(41)18-25(42)43;30-19-8-6-18(7-9-19)26-25(23-10-14-31-28(33-23)32-20-4-2-1-3-5-20)34-27(29(40)12-13-29)35(26)15-11-21(36)16-22(37)17-24(38)39;30-19-8-6-18(7-9-19)26-25(23-10-14-31-28(33-23)32-20-4-2-1-3-5-20)34-27(29(38)12-13-29)35(26)15-11-22-16-21(36)17-24(37)39-22;1-18(2)28-34-26(24-12-14-31-29(33-24)32-21-6-4-3-5-7-21)27(19-8-10-20(30)11-9-19)35(28)15-13-22(36)16-23(37)17-25(38)39;1-18(2)28-34-26(24-12-14-31-29(33-24)32-21-6-4-3-5-7-21)27(19-8-10-20(30)11-9-19)35(28)15-13-23-16-22(36)17-25(37)38-23/h4-16,22-23,40-41H,17-18H2,1-3H3,(H,42,43)(H,35,36,37);1-11,14-15,21-22,36-37,40H,12-13,16-17H2,(H,38,39)(H,31,32,33);1-11,14-15,21-22,36,38H,12-13,16-17H2,(H,31,32,33);3-15,18,22-23,36-37H,16-17H2,1-2H3,(H,38,39)(H,31,32,33);3-15,18,22-23,36H,16-17H2,1-2H3,(H,31,32,33)/b15-13+;2*15-11+;2*15-13+/t22-,23-;2*21-,22-;2*22-,23-/m11111/s1.

What are the key properties of (E,3R,5S)-7-[4-(2-anilinopyrimidin-4-yl)-2-tert-butyl-5-[3-(trifluoromethyl)phenyl]imidazol-1-yl]-3,5-dihydroxyhept-6-enoic acid;(E,3R,5S)-7-[4-(2-anilinopyrimidin-4-yl)-5-(4-fluorophenyl)-2-(1-hydroxycyclopropyl)imidazol-1-yl]-3,5-dihydroxyhept-6-enoic acid;(4R,6S)-6-[(E)-2-[4-(2-anilinopyrimidin-4-yl)-5-(4-fluorophenyl)-2-(1-hydroxycyclopropyl)imidazol-1-yl]ethenyl]-4-hydroxyoxan-2-one;(E,3R,5S)-7-[4-(2-anilinopyrimidin-4-yl)-5-(4-fluorophenyl)-2-propan-2-ylimidazol-1-yl]-3,5-dihydroxyhept-6-enoic acid;(4R,6S)-6-[(E)-2-[4-(2-anilinopyrimidin-4-yl)-5-(4-fluorophenyl)-2-propan-2-ylimidazol-1-yl]ethenyl]-4-hydroxyoxan-2-one?

(E,3R,5S)-7-[4-(2-anilinopyrimidin-4-yl)-2-tert-butyl-5-[3-(trifluoromethyl)phenyl]imidazol-1-yl]-3,5-dihydroxyhept-6-enoic acid;(E,3R,5S)-7-[4-(2-anilinopyrimidin-4-yl)-5-(4-fluorophenyl)-2-(1-hydroxycyclopropyl)imidazol-1-yl]-3,5-dihydroxyhept-6-enoic acid;(4R,6S)-6-[(E)-2-[4-(2-anilinopyrimidin-4-yl)-5-(4-fluorophenyl)-2-(1-hydroxycyclopropyl)imidazol-1-yl]ethenyl]-4-hydroxyoxan-2-one;(E,3R,5S)-7-[4-(2-anilinopyrimidin-4-yl)-5-(4-fluorophenyl)-2-propan-2-ylimidazol-1-yl]-3,5-dihydroxyhept-6-enoic acid;(4R,6S)-6-[(E)-2-[4-(2-anilinopyrimidin-4-yl)-5-(4-fluorophenyl)-2-propan-2-ylimidazol-1-yl]ethenyl]-4-hydroxyoxan-2-one has a molecular weight of 2713.91 g/mol, XLogP of 25.08, 46 rotatable bonds, 18 hydrogen bond donors, and 42 hydrogen bond acceptors.

Where does this data come from?

All data for (E,3R,5S)-7-[4-(2-anilinopyrimidin-4-yl)-2-tert-butyl-5-[3-(trifluoromethyl)phenyl]imidazol-1-yl]-3,5-dihydroxyhept-6-enoic acid;(E,3R,5S)-7-[4-(2-anilinopyrimidin-4-yl)-5-(4-fluorophenyl)-2-(1-hydroxycyclopropyl)imidazol-1-yl]-3,5-dihydroxyhept-6-enoic acid;(4R,6S)-6-[(E)-2-[4-(2-anilinopyrimidin-4-yl)-5-(4-fluorophenyl)-2-(1-hydroxycyclopropyl)imidazol-1-yl]ethenyl]-4-hydroxyoxan-2-one;(E,3R,5S)-7-[4-(2-anilinopyrimidin-4-yl)-5-(4-fluorophenyl)-2-propan-2-ylimidazol-1-yl]-3,5-dihydroxyhept-6-enoic acid;(4R,6S)-6-[(E)-2-[4-(2-anilinopyrimidin-4-yl)-5-(4-fluorophenyl)-2-propan-2-ylimidazol-1-yl]ethenyl]-4-hydroxyoxan-2-one is sourced from PubChem (CID 158956725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).