(4R,6S)-6-[2-[4-(2-anilinopyrimidin-4-yl)-2-tert-butyl-5-[3-(trifluoromethyl)phenyl]imidazol-1-yl]ethenyl]-4-hydroxyoxan-2-one

C31H30F3N5O3 — CID 90729037

IUPAC(4R,6S)-6-[2-[4-(2-anilinopyrimidin-4-yl)-2-tert-butyl-5-[3-(trifluoromethyl)phenyl]imidazol-1-yl]ethenyl]-4-hydroxyoxan-2-one
SMILESCC(C)(C)c1nc(-c2ccnc(Nc3ccccc3)n2)c(-c2cccc(C(F)(F)F)c2)n1C=C[C@@H]1C[C@@H](O)CC(=O)O1
InChIInChI=1S/C31H30F3N5O3/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/h4-16,22-23,40H,17-18H2,1-3H3,(H,35,36,37)/t22-,23-/m1/s1
InChIKeyWJQJVFYJNCINSM-DHIUTWEWSA-N
MW577.61 g/mol
LogP6.60
Rot. Bonds6

About (4R,6S)-6-[2-[4-(2-anilinopyrimidin-4-yl)-2-tert-butyl-5-[3-(trifluoromethyl)phenyl]imidazol-1-yl]ethenyl]-4-hydroxyoxan-2-one

(4R,6S)-6-[2-[4-(2-anilinopyrimidin-4-yl)-2-tert-butyl-5-[3-(trifluoromethyl)phenyl]imidazol-1-yl]ethenyl]-4-hydroxyoxan-2-one (PubChem CID 90729037) has the molecular formula C31H30F3N5O3 and a molecular weight of 577.61 g/mol. Its IUPAC name is (4R,6S)-6-[2-[4-(2-anilinopyrimidin-4-yl)-2-tert-butyl-5-[3-(trifluoromethyl)phenyl]imidazol-1-yl]ethenyl]-4-hydroxyoxan-2-one.

Molecular Properties

Compound Name(4R,6S)-6-[2-[4-(2-anilinopyrimidin-4-yl)-2-tert-butyl-5-[3-(trifluoromethyl)phenyl]imidazol-1-yl]ethenyl]-4-hydroxyoxan-2-one
PubChem CID90729037
Molecular FormulaC31H30F3N5O3
Molecular Weight577.61 g/mol
Exact Mass577.23
IUPAC Name(4R,6S)-6-[2-[4-(2-anilinopyrimidin-4-yl)-2-tert-butyl-5-[3-(trifluoromethyl)phenyl]imidazol-1-yl]ethenyl]-4-hydroxyoxan-2-one
SMILESCC(C)(C)c1nc(-c2ccnc(Nc3ccccc3)n2)c(-c2cccc(C(F)(F)F)c2)n1C=C[C@@H]1C[C@@H](O)CC(=O)O1
InChIInChI=1S/C31H30F3N5O3/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/h4-16,22-23,40H,17-18H2,1-3H3,(H,35,36,37)/t22-,23-/m1/s1
InChIKeyWJQJVFYJNCINSM-DHIUTWEWSA-N
XLogP6.60
TPSA102.16 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.61
LogP ≤ 56.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (4R,6S)-6-[2-[4-(2-anilinopyrimidin-4-yl)-2-tert-butyl-5-[3-(trifluoromethyl)phenyl]imidazol-1-yl]ethenyl]-4-hydroxyoxan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Pmid8246233C28
CID 44347391
sodium (E,3R,5S)-7-[5-(4-fluorophenyl)-2-propan-2-yl-4-pyridin-3-ylimidazol-1-yl]-3,5-dihydroxyhept-6-enoate
CID 44347390
(E)-(3R,5S)-7-[5-(4-Fluoro-phenyl)-2-isopropyl-4-pyridin-3-yl-imidazol-1-yl]-3,5-dihydroxy-hept-6-enoic acid anion
CID 44392528
(4R,6R)-6-[(E)-2-[1-(2-anilino-4-pyridinyl)-3-butan-2-yl-5-(4-fluorophenyl)pyrazol-4-yl]ethenyl]-4-hydroxyoxan-2-one
CID 11504637
(3R,5R)-7-[4-(2-anilinopyrimidin-4-yl)-5-(4-fluorophenyl)-2-phenylimidazol-1-yl]-3,5-dihydroxyheptanoic acid
CID 11505083
(3R,5R)-7-[4-(2-aminopyridin-4-yl)-2-(trifluoromethyl)-5-[3-(trifluoromethyl)phenyl]imidazol-1-yl]-3,5-dihydroxyheptanoic acid
CID 11512108
(3R,5R)-7-[2-tert-butyl-5-(4-fluorophenyl)-4-[2-(methylamino)pyrimidin-4-yl]imidazol-1-yl]-3,5-dihydroxyheptanoic acid
CID 11518708
(4R,6S,E)-6-(2-(3-sec-butyl-5-(4-fluorophenyl)-1-(2-(phenylamino)pyridine-4-yl)-1H-pyrazol-4-yl)vinyl)-4-hydroxy-tetrahydropyran-2-one
CID 11526552
(4R,6R)-6-[2-[1-(2-anilinopyrimidin-4-yl)-5-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]ethyl]-4-hydroxyoxan-2-one
CID 11562701
(3R,5R)-3,5-dihydroxy-7-[4-[2-(methylamino)pyridin-4-yl]-2-propan-2-yl-5-[3-(trifluoromethyl)phenyl]imidazol-1-yl]heptanoic acid
CID 11577229
(3R,5R)-7-[4-(2-anilinopyrimidin-4-yl)-2-tert-butyl-5-[3-(trifluoromethyl)phenyl]imidazol-1-yl]-3,5-dihydroxyheptanoic acid
CID 11592423
(3R,5R)-7-[4-(2-anilinopyrimidin-4-yl)-5-(4-fluorophenyl)-2-propan-2-ylimidazol-1-yl]-3,5-dihydroxyheptanoic acid
CID 11620756

Frequently Asked Questions

What is the IUPAC name of (4R,6S)-6-[2-[4-(2-anilinopyrimidin-4-yl)-2-tert-butyl-5-[3-(trifluoromethyl)phenyl]imidazol-1-yl]ethenyl]-4-hydroxyoxan-2-one?
The IUPAC name of (4R,6S)-6-[2-[4-(2-anilinopyrimidin-4-yl)-2-tert-butyl-5-[3-(trifluoromethyl)phenyl]imidazol-1-yl]ethenyl]-4-hydroxyoxan-2-one (CID 90729037) is (4R,6S)-6-[2-[4-(2-anilinopyrimidin-4-yl)-2-tert-butyl-5-[3-(trifluoromethyl)phenyl]imidazol-1-yl]ethenyl]-4-hydroxyoxan-2-one.
What is the SMILES notation for (4R,6S)-6-[2-[4-(2-anilinopyrimidin-4-yl)-2-tert-butyl-5-[3-(trifluoromethyl)phenyl]imidazol-1-yl]ethenyl]-4-hydroxyoxan-2-one?
The canonical SMILES for (4R,6S)-6-[2-[4-(2-anilinopyrimidin-4-yl)-2-tert-butyl-5-[3-(trifluoromethyl)phenyl]imidazol-1-yl]ethenyl]-4-hydroxyoxan-2-one is CC(C)(C)c1nc(-c2ccnc(Nc3ccccc3)n2)c(-c2cccc(C(F)(F)F)c2)n1C=C[C@@H]1C[C@@H](O)CC(=O)O1.
What is the InChIKey of (4R,6S)-6-[2-[4-(2-anilinopyrimidin-4-yl)-2-tert-butyl-5-[3-(trifluoromethyl)phenyl]imidazol-1-yl]ethenyl]-4-hydroxyoxan-2-one?
The InChIKey is WJQJVFYJNCINSM-DHIUTWEWSA-N. The full InChI is InChI=1S/C31H30F3N5O3/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/h4-16,22-23,40H,17-18H2,1-3H3,(H,35,36,37)/t22-,23-/m1/s1.
What are the key properties of (4R,6S)-6-[2-[4-(2-anilinopyrimidin-4-yl)-2-tert-butyl-5-[3-(trifluoromethyl)phenyl]imidazol-1-yl]ethenyl]-4-hydroxyoxan-2-one?
(4R,6S)-6-[2-[4-(2-anilinopyrimidin-4-yl)-2-tert-butyl-5-[3-(trifluoromethyl)phenyl]imidazol-1-yl]ethenyl]-4-hydroxyoxan-2-one has a molecular weight of 577.61 g/mol, XLogP of 6.60, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,6S)-6-[2-[4-(2-anilinopyrimidin-4-yl)-2-tert-butyl-5-[3-(trifluoromethyl)phenyl]imidazol-1-yl]ethenyl]-4-hydroxyoxan-2-one is sourced from PubChem (CID 90729037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).