(3R,5R)-7-[4-(2-anilinopyrimidin-4-yl)-2-tert-butyl-5-[3-(trifluoromethyl)phenyl]imidazol-1-yl]-3,5-dihydroxyheptanoic acid;(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

C112H128F8N20O14 — CID 159003561

IUPAC(3R,5R)-7-[4-(2-anilinopyrimidin-4-yl)-2-tert-butyl-5-[3-(trifluoromethyl)phenyl]imidazol-1-yl]-3,5-dihydroxyheptanoic acid;(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
SMILESCC(C)(C)c1nc(-c2ccnc(Nc3ccccc3)n2)c(-c2cccc(C(F)(F)F)c2)n1CC[C@@H](O)C[C@@H](O)CC(=O)O.CC(C)(C)c1nc(-c2ccnc(Nc3ccccc3)n2)c(-c2cccc(C(F)(F)F)c2)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
InChIInChI=1S/C31H34F3N5O4.C31H32F3N5O3.C25H32FN5O4.C25H30FN5O3/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;1-30(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/h4-12,14,16,22-23,40-41H,13,15,17-18H2,1-3H3,(H,42,43)(H,35,36,37);4-12,14,16,22-23,40H,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)/t2*22-,23-;2*17-,18-/m1111/s1
InChIKeyJRQHDDSVZQGIOL-CEBCGKNGSA-N
MW2130.37 g/mol
LogP19.97
Rot. Bonds34

About (3R,5R)-7-[4-(2-anilinopyrimidin-4-yl)-2-tert-butyl-5-[3-(trifluoromethyl)phenyl]imidazol-1-yl]-3,5-dihydroxyheptanoic acid;(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-[4-(2-anilinopyrimidin-4-yl)-2-tert-butyl-5-[3-(trifluoromethyl)phenyl]imidazol-1-yl]-3,5-dihydroxyheptanoic acid;(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 (PubChem CID 159003561) has the molecular formula C112H128F8N20O14 and a molecular weight of 2130.37 g/mol. Its IUPAC name is (3R,5R)-7-[4-(2-anilinopyrimidin-4-yl)-2-tert-butyl-5-[3-(trifluoromethyl)phenyl]imidazol-1-yl]-3,5-dihydroxyheptanoic acid;(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.

Molecular Properties

Compound Name(3R,5R)-7-[4-(2-anilinopyrimidin-4-yl)-2-tert-butyl-5-[3-(trifluoromethyl)phenyl]imidazol-1-yl]-3,5-dihydroxyheptanoic acid;(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
PubChem CID159003561
Molecular FormulaC112H128F8N20O14
Molecular Weight2130.37 g/mol
Exact Mass2128.98
IUPAC Name(3R,5R)-7-[4-(2-anilinopyrimidin-4-yl)-2-tert-butyl-5-[3-(trifluoromethyl)phenyl]imidazol-1-yl]-3,5-dihydroxyheptanoic acid;(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
SMILESCC(C)(C)c1nc(-c2ccnc(Nc3ccccc3)n2)c(-c2cccc(C(F)(F)F)c2)n1CC[C@@H](O)C[C@@H](O)CC(=O)O.CC(C)(C)c1nc(-c2ccnc(Nc3ccccc3)n2)c(-c2cccc(C(F)(F)F)c2)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
InChIInChI=1S/C31H34F3N5O4.C31H32F3N5O3.C25H32FN5O4.C25H30FN5O3/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;1-30(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/h4-12,14,16,22-23,40-41H,13,15,17-18H2,1-3H3,(H,42,43)(H,35,36,37);4-12,14,16,22-23,40H,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)/t2*22-,23-;2*17-,18-/m1111/s1
InChIKeyJRQHDDSVZQGIOL-CEBCGKNGSA-N
XLogP19.97
TPSA471.10 Ų
H-Bond Donors12
H-Bond Acceptors32
Rotatable Bonds34
Heavy Atoms154
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002130.37
LogP ≤ 519.97
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1032

Analyze (3R,5R)-7-[4-(2-anilinopyrimidin-4-yl)-2-tert-butyl-5-[3-(trifluoromethyl)phenyl]imidazol-1-yl]-3,5-dihydroxyheptanoic acid;(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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,5R)-7-[4-(2-anilinopyrimidin-4-yl)-2-tert-butyl-5-[3-(trifluoromethyl)phenyl]imidazol-1-yl]-3,5-dihydroxyheptanoic acid;(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?
The IUPAC name of (3R,5R)-7-[4-(2-anilinopyrimidin-4-yl)-2-tert-butyl-5-[3-(trifluoromethyl)phenyl]imidazol-1-yl]-3,5-dihydroxyheptanoic acid;(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 (CID 159003561) is (3R,5R)-7-[4-(2-anilinopyrimidin-4-yl)-2-tert-butyl-5-[3-(trifluoromethyl)phenyl]imidazol-1-yl]-3,5-dihydroxyheptanoic acid;(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.
What is the SMILES notation for (3R,5R)-7-[4-(2-anilinopyrimidin-4-yl)-2-tert-butyl-5-[3-(trifluoromethyl)phenyl]imidazol-1-yl]-3,5-dihydroxyheptanoic acid;(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?
The canonical SMILES for (3R,5R)-7-[4-(2-anilinopyrimidin-4-yl)-2-tert-butyl-5-[3-(trifluoromethyl)phenyl]imidazol-1-yl]-3,5-dihydroxyheptanoic acid;(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 is CC(C)(C)c1nc(-c2ccnc(Nc3ccccc3)n2)c(-c2cccc(C(F)(F)F)c2)n1CC[C@@H](O)C[C@@H](O)CC(=O)O.CC(C)(C)c1nc(-c2ccnc(Nc3ccccc3)n2)c(-c2cccc(C(F)(F)F)c2)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 (3R,5R)-7-[4-(2-anilinopyrimidin-4-yl)-2-tert-butyl-5-[3-(trifluoromethyl)phenyl]imidazol-1-yl]-3,5-dihydroxyheptanoic acid;(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?
The InChIKey is JRQHDDSVZQGIOL-CEBCGKNGSA-N. The full InChI is InChI=1S/C31H34F3N5O4.C31H32F3N5O3.C25H32FN5O4.C25H30FN5O3/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;1-30(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/h4-12,14,16,22-23,40-41H,13,15,17-18H2,1-3H3,(H,42,43)(H,35,36,37);4-12,14,16,22-23,40H,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)/t2*22-,23-;2*17-,18-/m1111/s1.
What are the key properties of (3R,5R)-7-[4-(2-anilinopyrimidin-4-yl)-2-tert-butyl-5-[3-(trifluoromethyl)phenyl]imidazol-1-yl]-3,5-dihydroxyheptanoic acid;(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-[4-(2-anilinopyrimidin-4-yl)-2-tert-butyl-5-[3-(trifluoromethyl)phenyl]imidazol-1-yl]-3,5-dihydroxyheptanoic acid;(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 has a molecular weight of 2130.37 g/mol, XLogP of 19.97, 34 rotatable bonds, 12 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R)-7-[4-(2-anilinopyrimidin-4-yl)-2-tert-butyl-5-[3-(trifluoromethyl)phenyl]imidazol-1-yl]-3,5-dihydroxyheptanoic acid;(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 is sourced from PubChem (CID 159003561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).