7-[2-tert-butyl-5-(4-fluorophenyl)-4-[2-(methylamino)pyrimidin-4-yl]imidazol-1-yl]-3,5-dihydroxyhept-6-enoic acid;6-[2-[2-tert-butyl-5-(4-fluorophenyl)-4-[2-(methylamino)pyrimidin-4-yl]imidazol-1-yl]ethenyl]-4-hydroxyoxan-2-one;7-[2-tert-butyl-5-(4-fluorophenyl)-4-pyridin-4-ylimidazol-1-yl]-3,5-dihydroxyheptanoic acid;6-[2-[2-tert-butyl-5-(4-fluorophenyl)-4-pyridin-4-ylimidazol-1-yl]ethyl]-4-hydroxyoxan-2-one;3,5-dihydroxy-7-[2-(1-hydroxycyclopropyl)-5-phenyl-4-pyridin-4-ylimidazol-1-yl]heptanoic acid

C124H143F4N19O19 — CID 162279331

IUPAC7-[2-tert-butyl-5-(4-fluorophenyl)-4-[2-(methylamino)pyrimidin-4-yl]imidazol-1-yl]-3,5-dihydroxyhept-6-enoic acid;6-[2-[2-tert-butyl-5-(4-fluorophenyl)-4-[2-(methylamino)pyrimidin-4-yl]imidazol-1-yl]ethenyl]-4-hydroxyoxan-2-one;7-[2-tert-butyl-5-(4-fluorophenyl)-4-pyridin-4-ylimidazol-1-yl]-3,5-dihydroxyheptanoic acid;6-[2-[2-tert-butyl-5-(4-fluorophenyl)-4-pyridin-4-ylimidazol-1-yl]ethyl]-4-hydroxyoxan-2-one;3,5-dihydroxy-7-[2-(1-hydroxycyclopropyl)-5-phenyl-4-pyridin-4-ylimidazol-1-yl]heptanoic acid
SMILESCC(C)(C)c1nc(-c2ccncc2)c(-c2ccc(F)cc2)n1CCC(O)CC(O)CC(=O)O.CC(C)(C)c1nc(-c2ccncc2)c(-c2ccc(F)cc2)n1CCC1CC(O)CC(=O)O1.CNc1nccc(-c2nc(C(C)(C)C)n(C=CC(O)CC(O)CC(=O)O)c2-c2ccc(F)cc2)n1.CNc1nccc(-c2nc(C(C)(C)C)n(C=CC3CC(O)CC(=O)O3)c2-c2ccc(F)cc2)n1.O=C(O)CC(O)CC(O)CCn1c(C2(O)CC2)nc(-c2ccncc2)c1-c1ccccc1
InChIInChI=1S/C25H30FN5O4.C25H28FN5O3.C25H30FN3O4.C25H28FN3O3.C24H27N3O5/c1-25(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;28-18(14-19(29)15-20(30)31)8-13-27-22(17-4-2-1-3-5-17)21(16-6-11-25-12-7-16)26-23(27)24(32)9-10-24/h5-12,17-18,32-33H,13-14H2,1-4H3,(H,34,35)(H,27,28,29);5-12,17-18,32H,13-14H2,1-4H3,(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;1-7,11-12,18-19,28-29,32H,8-10,13-15H2,(H,30,31)
InChIKeyYWXUYNRIRKQEFA-UHFFFAOYSA-N
MW2279.61 g/mol
LogP18.67
Rot. Bonds38

About 7-[2-tert-butyl-5-(4-fluorophenyl)-4-[2-(methylamino)pyrimidin-4-yl]imidazol-1-yl]-3,5-dihydroxyhept-6-enoic acid;6-[2-[2-tert-butyl-5-(4-fluorophenyl)-4-[2-(methylamino)pyrimidin-4-yl]imidazol-1-yl]ethenyl]-4-hydroxyoxan-2-one;7-[2-tert-butyl-5-(4-fluorophenyl)-4-pyridin-4-ylimidazol-1-yl]-3,5-dihydroxyheptanoic acid;6-[2-[2-tert-butyl-5-(4-fluorophenyl)-4-pyridin-4-ylimidazol-1-yl]ethyl]-4-hydroxyoxan-2-one;3,5-dihydroxy-7-[2-(1-hydroxycyclopropyl)-5-phenyl-4-pyridin-4-ylimidazol-1-yl]heptanoic acid

7-[2-tert-butyl-5-(4-fluorophenyl)-4-[2-(methylamino)pyrimidin-4-yl]imidazol-1-yl]-3,5-dihydroxyhept-6-enoic acid;6-[2-[2-tert-butyl-5-(4-fluorophenyl)-4-[2-(methylamino)pyrimidin-4-yl]imidazol-1-yl]ethenyl]-4-hydroxyoxan-2-one;7-[2-tert-butyl-5-(4-fluorophenyl)-4-pyridin-4-ylimidazol-1-yl]-3,5-dihydroxyheptanoic acid;6-[2-[2-tert-butyl-5-(4-fluorophenyl)-4-pyridin-4-ylimidazol-1-yl]ethyl]-4-hydroxyoxan-2-one;3,5-dihydroxy-7-[2-(1-hydroxycyclopropyl)-5-phenyl-4-pyridin-4-ylimidazol-1-yl]heptanoic acid (PubChem CID 162279331) has the molecular formula C124H143F4N19O19 and a molecular weight of 2279.61 g/mol. Its IUPAC name is 7-[2-tert-butyl-5-(4-fluorophenyl)-4-[2-(methylamino)pyrimidin-4-yl]imidazol-1-yl]-3,5-dihydroxyhept-6-enoic acid;6-[2-[2-tert-butyl-5-(4-fluorophenyl)-4-[2-(methylamino)pyrimidin-4-yl]imidazol-1-yl]ethenyl]-4-hydroxyoxan-2-one;7-[2-tert-butyl-5-(4-fluorophenyl)-4-pyridin-4-ylimidazol-1-yl]-3,5-dihydroxyheptanoic acid;6-[2-[2-tert-butyl-5-(4-fluorophenyl)-4-pyridin-4-ylimidazol-1-yl]ethyl]-4-hydroxyoxan-2-one;3,5-dihydroxy-7-[2-(1-hydroxycyclopropyl)-5-phenyl-4-pyridin-4-ylimidazol-1-yl]heptanoic acid.

Molecular Properties

Compound Name7-[2-tert-butyl-5-(4-fluorophenyl)-4-[2-(methylamino)pyrimidin-4-yl]imidazol-1-yl]-3,5-dihydroxyhept-6-enoic acid;6-[2-[2-tert-butyl-5-(4-fluorophenyl)-4-[2-(methylamino)pyrimidin-4-yl]imidazol-1-yl]ethenyl]-4-hydroxyoxan-2-one;7-[2-tert-butyl-5-(4-fluorophenyl)-4-pyridin-4-ylimidazol-1-yl]-3,5-dihydroxyheptanoic acid;6-[2-[2-tert-butyl-5-(4-fluorophenyl)-4-pyridin-4-ylimidazol-1-yl]ethyl]-4-hydroxyoxan-2-one;3,5-dihydroxy-7-[2-(1-hydroxycyclopropyl)-5-phenyl-4-pyridin-4-ylimidazol-1-yl]heptanoic acid
PubChem CID162279331
Molecular FormulaC124H143F4N19O19
Molecular Weight2279.61 g/mol
Exact Mass2278.07
IUPAC Name7-[2-tert-butyl-5-(4-fluorophenyl)-4-[2-(methylamino)pyrimidin-4-yl]imidazol-1-yl]-3,5-dihydroxyhept-6-enoic acid;6-[2-[2-tert-butyl-5-(4-fluorophenyl)-4-[2-(methylamino)pyrimidin-4-yl]imidazol-1-yl]ethenyl]-4-hydroxyoxan-2-one;7-[2-tert-butyl-5-(4-fluorophenyl)-4-pyridin-4-ylimidazol-1-yl]-3,5-dihydroxyheptanoic acid;6-[2-[2-tert-butyl-5-(4-fluorophenyl)-4-pyridin-4-ylimidazol-1-yl]ethyl]-4-hydroxyoxan-2-one;3,5-dihydroxy-7-[2-(1-hydroxycyclopropyl)-5-phenyl-4-pyridin-4-ylimidazol-1-yl]heptanoic acid
SMILESCC(C)(C)c1nc(-c2ccncc2)c(-c2ccc(F)cc2)n1CCC(O)CC(O)CC(=O)O.CC(C)(C)c1nc(-c2ccncc2)c(-c2ccc(F)cc2)n1CCC1CC(O)CC(=O)O1.CNc1nccc(-c2nc(C(C)(C)C)n(C=CC(O)CC(O)CC(=O)O)c2-c2ccc(F)cc2)n1.CNc1nccc(-c2nc(C(C)(C)C)n(C=CC3CC(O)CC(=O)O3)c2-c2ccc(F)cc2)n1.O=C(O)CC(O)CC(O)CCn1c(C2(O)CC2)nc(-c2ccncc2)c1-c1ccccc1
InChIInChI=1S/C25H30FN5O4.C25H28FN5O3.C25H30FN3O4.C25H28FN3O3.C24H27N3O5/c1-25(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;28-18(14-19(29)15-20(30)31)8-13-27-22(17-4-2-1-3-5-17)21(16-6-11-25-12-7-16)26-23(27)24(32)9-10-24/h5-12,17-18,32-33H,13-14H2,1-4H3,(H,34,35)(H,27,28,29);5-12,17-18,32H,13-14H2,1-4H3,(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;1-7,11-12,18-19,28-29,32H,8-10,13-15H2,(H,30,31)
InChIKeyYWXUYNRIRKQEFA-UHFFFAOYSA-N
XLogP18.67
TPSA549.96 Ų
H-Bond Donors14
H-Bond Acceptors35
Rotatable Bonds38
Heavy Atoms166
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002279.61
LogP ≤ 518.67
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1035

Analyze 7-[2-tert-butyl-5-(4-fluorophenyl)-4-[2-(methylamino)pyrimidin-4-yl]imidazol-1-yl]-3,5-dihydroxyhept-6-enoic acid;6-[2-[2-tert-butyl-5-(4-fluorophenyl)-4-[2-(methylamino)pyrimidin-4-yl]imidazol-1-yl]ethenyl]-4-hydroxyoxan-2-one;7-[2-tert-butyl-5-(4-fluorophenyl)-4-pyridin-4-ylimidazol-1-yl]-3,5-dihydroxyheptanoic acid;6-[2-[2-tert-butyl-5-(4-fluorophenyl)-4-pyridin-4-ylimidazol-1-yl]ethyl]-4-hydroxyoxan-2-one;3,5-dihydroxy-7-[2-(1-hydroxycyclopropyl)-5-phenyl-4-pyridin-4-ylimidazol-1-yl]heptanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[2-tert-butyl-5-(4-fluorophenyl)-4-[2-(methylamino)pyrimidin-4-yl]imidazol-1-yl]-3,5-dihydroxyhept-6-enoic acid;6-[2-[2-tert-butyl-5-(4-fluorophenyl)-4-[2-(methylamino)pyrimidin-4-yl]imidazol-1-yl]ethenyl]-4-hydroxyoxan-2-one;7-[2-tert-butyl-5-(4-fluorophenyl)-4-pyridin-4-ylimidazol-1-yl]-3,5-dihydroxyheptanoic acid;6-[2-[2-tert-butyl-5-(4-fluorophenyl)-4-pyridin-4-ylimidazol-1-yl]ethyl]-4-hydroxyoxan-2-one;3,5-dihydroxy-7-[2-(1-hydroxycyclopropyl)-5-phenyl-4-pyridin-4-ylimidazol-1-yl]heptanoic acid?
The IUPAC name of 7-[2-tert-butyl-5-(4-fluorophenyl)-4-[2-(methylamino)pyrimidin-4-yl]imidazol-1-yl]-3,5-dihydroxyhept-6-enoic acid;6-[2-[2-tert-butyl-5-(4-fluorophenyl)-4-[2-(methylamino)pyrimidin-4-yl]imidazol-1-yl]ethenyl]-4-hydroxyoxan-2-one;7-[2-tert-butyl-5-(4-fluorophenyl)-4-pyridin-4-ylimidazol-1-yl]-3,5-dihydroxyheptanoic acid;6-[2-[2-tert-butyl-5-(4-fluorophenyl)-4-pyridin-4-ylimidazol-1-yl]ethyl]-4-hydroxyoxan-2-one;3,5-dihydroxy-7-[2-(1-hydroxycyclopropyl)-5-phenyl-4-pyridin-4-ylimidazol-1-yl]heptanoic acid (CID 162279331) is 7-[2-tert-butyl-5-(4-fluorophenyl)-4-[2-(methylamino)pyrimidin-4-yl]imidazol-1-yl]-3,5-dihydroxyhept-6-enoic acid;6-[2-[2-tert-butyl-5-(4-fluorophenyl)-4-[2-(methylamino)pyrimidin-4-yl]imidazol-1-yl]ethenyl]-4-hydroxyoxan-2-one;7-[2-tert-butyl-5-(4-fluorophenyl)-4-pyridin-4-ylimidazol-1-yl]-3,5-dihydroxyheptanoic acid;6-[2-[2-tert-butyl-5-(4-fluorophenyl)-4-pyridin-4-ylimidazol-1-yl]ethyl]-4-hydroxyoxan-2-one;3,5-dihydroxy-7-[2-(1-hydroxycyclopropyl)-5-phenyl-4-pyridin-4-ylimidazol-1-yl]heptanoic acid.
What is the SMILES notation for 7-[2-tert-butyl-5-(4-fluorophenyl)-4-[2-(methylamino)pyrimidin-4-yl]imidazol-1-yl]-3,5-dihydroxyhept-6-enoic acid;6-[2-[2-tert-butyl-5-(4-fluorophenyl)-4-[2-(methylamino)pyrimidin-4-yl]imidazol-1-yl]ethenyl]-4-hydroxyoxan-2-one;7-[2-tert-butyl-5-(4-fluorophenyl)-4-pyridin-4-ylimidazol-1-yl]-3,5-dihydroxyheptanoic acid;6-[2-[2-tert-butyl-5-(4-fluorophenyl)-4-pyridin-4-ylimidazol-1-yl]ethyl]-4-hydroxyoxan-2-one;3,5-dihydroxy-7-[2-(1-hydroxycyclopropyl)-5-phenyl-4-pyridin-4-ylimidazol-1-yl]heptanoic acid?
The canonical SMILES for 7-[2-tert-butyl-5-(4-fluorophenyl)-4-[2-(methylamino)pyrimidin-4-yl]imidazol-1-yl]-3,5-dihydroxyhept-6-enoic acid;6-[2-[2-tert-butyl-5-(4-fluorophenyl)-4-[2-(methylamino)pyrimidin-4-yl]imidazol-1-yl]ethenyl]-4-hydroxyoxan-2-one;7-[2-tert-butyl-5-(4-fluorophenyl)-4-pyridin-4-ylimidazol-1-yl]-3,5-dihydroxyheptanoic acid;6-[2-[2-tert-butyl-5-(4-fluorophenyl)-4-pyridin-4-ylimidazol-1-yl]ethyl]-4-hydroxyoxan-2-one;3,5-dihydroxy-7-[2-(1-hydroxycyclopropyl)-5-phenyl-4-pyridin-4-ylimidazol-1-yl]heptanoic acid is CC(C)(C)c1nc(-c2ccncc2)c(-c2ccc(F)cc2)n1CCC(O)CC(O)CC(=O)O.CC(C)(C)c1nc(-c2ccncc2)c(-c2ccc(F)cc2)n1CCC1CC(O)CC(=O)O1.CNc1nccc(-c2nc(C(C)(C)C)n(C=CC(O)CC(O)CC(=O)O)c2-c2ccc(F)cc2)n1.CNc1nccc(-c2nc(C(C)(C)C)n(C=CC3CC(O)CC(=O)O3)c2-c2ccc(F)cc2)n1.O=C(O)CC(O)CC(O)CCn1c(C2(O)CC2)nc(-c2ccncc2)c1-c1ccccc1.
What is the InChIKey of 7-[2-tert-butyl-5-(4-fluorophenyl)-4-[2-(methylamino)pyrimidin-4-yl]imidazol-1-yl]-3,5-dihydroxyhept-6-enoic acid;6-[2-[2-tert-butyl-5-(4-fluorophenyl)-4-[2-(methylamino)pyrimidin-4-yl]imidazol-1-yl]ethenyl]-4-hydroxyoxan-2-one;7-[2-tert-butyl-5-(4-fluorophenyl)-4-pyridin-4-ylimidazol-1-yl]-3,5-dihydroxyheptanoic acid;6-[2-[2-tert-butyl-5-(4-fluorophenyl)-4-pyridin-4-ylimidazol-1-yl]ethyl]-4-hydroxyoxan-2-one;3,5-dihydroxy-7-[2-(1-hydroxycyclopropyl)-5-phenyl-4-pyridin-4-ylimidazol-1-yl]heptanoic acid?
The InChIKey is YWXUYNRIRKQEFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30FN5O4.C25H28FN5O3.C25H30FN3O4.C25H28FN3O3.C24H27N3O5/c1-25(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;28-18(14-19(29)15-20(30)31)8-13-27-22(17-4-2-1-3-5-17)21(16-6-11-25-12-7-16)26-23(27)24(32)9-10-24/h5-12,17-18,32-33H,13-14H2,1-4H3,(H,34,35)(H,27,28,29);5-12,17-18,32H,13-14H2,1-4H3,(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;1-7,11-12,18-19,28-29,32H,8-10,13-15H2,(H,30,31).
What are the key properties of 7-[2-tert-butyl-5-(4-fluorophenyl)-4-[2-(methylamino)pyrimidin-4-yl]imidazol-1-yl]-3,5-dihydroxyhept-6-enoic acid;6-[2-[2-tert-butyl-5-(4-fluorophenyl)-4-[2-(methylamino)pyrimidin-4-yl]imidazol-1-yl]ethenyl]-4-hydroxyoxan-2-one;7-[2-tert-butyl-5-(4-fluorophenyl)-4-pyridin-4-ylimidazol-1-yl]-3,5-dihydroxyheptanoic acid;6-[2-[2-tert-butyl-5-(4-fluorophenyl)-4-pyridin-4-ylimidazol-1-yl]ethyl]-4-hydroxyoxan-2-one;3,5-dihydroxy-7-[2-(1-hydroxycyclopropyl)-5-phenyl-4-pyridin-4-ylimidazol-1-yl]heptanoic acid?
7-[2-tert-butyl-5-(4-fluorophenyl)-4-[2-(methylamino)pyrimidin-4-yl]imidazol-1-yl]-3,5-dihydroxyhept-6-enoic acid;6-[2-[2-tert-butyl-5-(4-fluorophenyl)-4-[2-(methylamino)pyrimidin-4-yl]imidazol-1-yl]ethenyl]-4-hydroxyoxan-2-one;7-[2-tert-butyl-5-(4-fluorophenyl)-4-pyridin-4-ylimidazol-1-yl]-3,5-dihydroxyheptanoic acid;6-[2-[2-tert-butyl-5-(4-fluorophenyl)-4-pyridin-4-ylimidazol-1-yl]ethyl]-4-hydroxyoxan-2-one;3,5-dihydroxy-7-[2-(1-hydroxycyclopropyl)-5-phenyl-4-pyridin-4-ylimidazol-1-yl]heptanoic acid has a molecular weight of 2279.61 g/mol, XLogP of 18.67, 38 rotatable bonds, 14 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-tert-butyl-5-(4-fluorophenyl)-4-[2-(methylamino)pyrimidin-4-yl]imidazol-1-yl]-3,5-dihydroxyhept-6-enoic acid;6-[2-[2-tert-butyl-5-(4-fluorophenyl)-4-[2-(methylamino)pyrimidin-4-yl]imidazol-1-yl]ethenyl]-4-hydroxyoxan-2-one;7-[2-tert-butyl-5-(4-fluorophenyl)-4-pyridin-4-ylimidazol-1-yl]-3,5-dihydroxyheptanoic acid;6-[2-[2-tert-butyl-5-(4-fluorophenyl)-4-pyridin-4-ylimidazol-1-yl]ethyl]-4-hydroxyoxan-2-one;3,5-dihydroxy-7-[2-(1-hydroxycyclopropyl)-5-phenyl-4-pyridin-4-ylimidazol-1-yl]heptanoic acid is sourced from PubChem (CID 162279331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).