(4R,6S)-6-[2-[4-(2-anilinopyrimidin-4-yl)-5-(4-fluorophenyl)-2-phenylimidazol-1-yl]ethenyl]-4-hydroxyoxan-2-one

C32H26FN5O3 — CID 91113745

IUPAC(4R,6S)-6-[2-[4-(2-anilinopyrimidin-4-yl)-5-(4-fluorophenyl)-2-phenylimidazol-1-yl]ethenyl]-4-hydroxyoxan-2-one
SMILESO=C1C[C@H](O)C[C@@H](C=Cn2c(-c3ccccc3)nc(-c3ccnc(Nc4ccccc4)n3)c2-c2ccc(F)cc2)O1
InChIInChI=1S/C32H26FN5O3/c33-23-13-11-21(12-14-23)30-29(27-15-17-34-32(36-27)35-24-9-5-2-6-10-24)37-31(22-7-3-1-4-8-22)38(30)18-16-26-19-25(39)20-28(40)41-26/h1-18,25-26,39H,19-20H2,(H,34,35,36)/t25-,26-/m1/s1
InChIKeyATXNUHOPNWYZLE-CLJLJLNGSA-N
MW547.59 g/mol
LogP6.09
Rot. Bonds7

About (4R,6S)-6-[2-[4-(2-anilinopyrimidin-4-yl)-5-(4-fluorophenyl)-2-phenylimidazol-1-yl]ethenyl]-4-hydroxyoxan-2-one

(4R,6S)-6-[2-[4-(2-anilinopyrimidin-4-yl)-5-(4-fluorophenyl)-2-phenylimidazol-1-yl]ethenyl]-4-hydroxyoxan-2-one (PubChem CID 91113745) has the molecular formula C32H26FN5O3 and a molecular weight of 547.59 g/mol. Its IUPAC name is (4R,6S)-6-[2-[4-(2-anilinopyrimidin-4-yl)-5-(4-fluorophenyl)-2-phenylimidazol-1-yl]ethenyl]-4-hydroxyoxan-2-one.

Molecular Properties

Compound Name(4R,6S)-6-[2-[4-(2-anilinopyrimidin-4-yl)-5-(4-fluorophenyl)-2-phenylimidazol-1-yl]ethenyl]-4-hydroxyoxan-2-one
PubChem CID91113745
Molecular FormulaC32H26FN5O3
Molecular Weight547.59 g/mol
Exact Mass547.20
IUPAC Name(4R,6S)-6-[2-[4-(2-anilinopyrimidin-4-yl)-5-(4-fluorophenyl)-2-phenylimidazol-1-yl]ethenyl]-4-hydroxyoxan-2-one
SMILESO=C1C[C@H](O)C[C@@H](C=Cn2c(-c3ccccc3)nc(-c3ccnc(Nc4ccccc4)n3)c2-c2ccc(F)cc2)O1
InChIInChI=1S/C32H26FN5O3/c33-23-13-11-21(12-14-23)30-29(27-15-17-34-32(36-27)35-24-9-5-2-6-10-24)37-31(22-7-3-1-4-8-22)38(30)18-16-26-19-25(39)20-28(40)41-26/h1-18,25-26,39H,19-20H2,(H,34,35,36)/t25-,26-/m1/s1
InChIKeyATXNUHOPNWYZLE-CLJLJLNGSA-N
XLogP6.09
TPSA102.16 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.59
LogP ≤ 56.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (4R,6S)-6-[2-[4-(2-anilinopyrimidin-4-yl)-5-(4-fluorophenyl)-2-phenylimidazol-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
4-[4-(4-Fluoro-phenyl)-5-(2-phenylamino-pyrimidin-4-yl)-imidazol-1-yl]-cyclohexanol
CID 10094158
(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
Phemeppep
CID 6439433
(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-[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
(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
(3R,5R)-7-[4-(2-anilinopyrimidin-4-yl)-5-(4-fluorophenyl)-2-(1-hydroxycyclopropyl)imidazol-1-yl]-3,5-dihydroxyheptanoic acid
CID 11620906

Frequently Asked Questions

What is the IUPAC name of (4R,6S)-6-[2-[4-(2-anilinopyrimidin-4-yl)-5-(4-fluorophenyl)-2-phenylimidazol-1-yl]ethenyl]-4-hydroxyoxan-2-one?
The IUPAC name of (4R,6S)-6-[2-[4-(2-anilinopyrimidin-4-yl)-5-(4-fluorophenyl)-2-phenylimidazol-1-yl]ethenyl]-4-hydroxyoxan-2-one (CID 91113745) is (4R,6S)-6-[2-[4-(2-anilinopyrimidin-4-yl)-5-(4-fluorophenyl)-2-phenylimidazol-1-yl]ethenyl]-4-hydroxyoxan-2-one.
What is the SMILES notation for (4R,6S)-6-[2-[4-(2-anilinopyrimidin-4-yl)-5-(4-fluorophenyl)-2-phenylimidazol-1-yl]ethenyl]-4-hydroxyoxan-2-one?
The canonical SMILES for (4R,6S)-6-[2-[4-(2-anilinopyrimidin-4-yl)-5-(4-fluorophenyl)-2-phenylimidazol-1-yl]ethenyl]-4-hydroxyoxan-2-one is O=C1C[C@H](O)C[C@@H](C=Cn2c(-c3ccccc3)nc(-c3ccnc(Nc4ccccc4)n3)c2-c2ccc(F)cc2)O1.
What is the InChIKey of (4R,6S)-6-[2-[4-(2-anilinopyrimidin-4-yl)-5-(4-fluorophenyl)-2-phenylimidazol-1-yl]ethenyl]-4-hydroxyoxan-2-one?
The InChIKey is ATXNUHOPNWYZLE-CLJLJLNGSA-N. The full InChI is InChI=1S/C32H26FN5O3/c33-23-13-11-21(12-14-23)30-29(27-15-17-34-32(36-27)35-24-9-5-2-6-10-24)37-31(22-7-3-1-4-8-22)38(30)18-16-26-19-25(39)20-28(40)41-26/h1-18,25-26,39H,19-20H2,(H,34,35,36)/t25-,26-/m1/s1.
What are the key properties of (4R,6S)-6-[2-[4-(2-anilinopyrimidin-4-yl)-5-(4-fluorophenyl)-2-phenylimidazol-1-yl]ethenyl]-4-hydroxyoxan-2-one?
(4R,6S)-6-[2-[4-(2-anilinopyrimidin-4-yl)-5-(4-fluorophenyl)-2-phenylimidazol-1-yl]ethenyl]-4-hydroxyoxan-2-one has a molecular weight of 547.59 g/mol, XLogP of 6.09, 7 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)-5-(4-fluorophenyl)-2-phenylimidazol-1-yl]ethenyl]-4-hydroxyoxan-2-one is sourced from PubChem (CID 91113745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).