(4R,6S)-6-[(E)-2-[2-cyclopropyl-4-(4-fluorophenyl)-5-pyridin-4-ylimidazol-1-yl]ethenyl]-4-hydroxyoxan-2-one

C24H22FN3O3 — CID 70971267

IUPAC(4R,6S)-6-[(E)-2-[2-cyclopropyl-4-(4-fluorophenyl)-5-pyridin-4-ylimidazol-1-yl]ethenyl]-4-hydroxyoxan-2-one
SMILESO=C1C[C@H](O)C[C@@H](/C=C/n2c(C3CC3)nc(-c3ccc(F)cc3)c2-c2ccncc2)O1
InChIInChI=1S/C24H22FN3O3/c25-18-5-3-15(4-6-18)22-23(16-7-10-26-11-8-16)28(24(27-22)17-1-2-17)12-9-20-13-19(29)14-21(30)31-20/h3-12,17,19-20,29H,1-2,13-14H2/b12-9+/t19-,20-/m1/s1
InChIKeyLBLHDRVMQUDQTJ-KBAGWLGSSA-N
MW419.46 g/mol
LogP4.17
Rot. Bonds5

About (4R,6S)-6-[(E)-2-[2-cyclopropyl-4-(4-fluorophenyl)-5-pyridin-4-ylimidazol-1-yl]ethenyl]-4-hydroxyoxan-2-one

(4R,6S)-6-[(E)-2-[2-cyclopropyl-4-(4-fluorophenyl)-5-pyridin-4-ylimidazol-1-yl]ethenyl]-4-hydroxyoxan-2-one (PubChem CID 70971267) has the molecular formula C24H22FN3O3 and a molecular weight of 419.46 g/mol. Its IUPAC name is (4R,6S)-6-[(E)-2-[2-cyclopropyl-4-(4-fluorophenyl)-5-pyridin-4-ylimidazol-1-yl]ethenyl]-4-hydroxyoxan-2-one.

Molecular Properties

Compound Name(4R,6S)-6-[(E)-2-[2-cyclopropyl-4-(4-fluorophenyl)-5-pyridin-4-ylimidazol-1-yl]ethenyl]-4-hydroxyoxan-2-one
PubChem CID70971267
Molecular FormulaC24H22FN3O3
Molecular Weight419.46 g/mol
Exact Mass419.16
IUPAC Name(4R,6S)-6-[(E)-2-[2-cyclopropyl-4-(4-fluorophenyl)-5-pyridin-4-ylimidazol-1-yl]ethenyl]-4-hydroxyoxan-2-one
SMILESO=C1C[C@H](O)C[C@@H](/C=C/n2c(C3CC3)nc(-c3ccc(F)cc3)c2-c2ccncc2)O1
InChIInChI=1S/C24H22FN3O3/c25-18-5-3-15(4-6-18)22-23(16-7-10-26-11-8-16)28(24(27-22)17-1-2-17)12-9-20-13-19(29)14-21(30)31-20/h3-12,17,19-20,29H,1-2,13-14H2/b12-9+/t19-,20-/m1/s1
InChIKeyLBLHDRVMQUDQTJ-KBAGWLGSSA-N
XLogP4.17
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.46
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4R,6S)-6-[(E)-2-[2-cyclopropyl-4-(4-fluorophenyl)-5-pyridin-4-ylimidazol-1-yl]ethenyl]-4-hydroxyoxan-2-one?
The IUPAC name of (4R,6S)-6-[(E)-2-[2-cyclopropyl-4-(4-fluorophenyl)-5-pyridin-4-ylimidazol-1-yl]ethenyl]-4-hydroxyoxan-2-one (CID 70971267) is (4R,6S)-6-[(E)-2-[2-cyclopropyl-4-(4-fluorophenyl)-5-pyridin-4-ylimidazol-1-yl]ethenyl]-4-hydroxyoxan-2-one.
What is the SMILES notation for (4R,6S)-6-[(E)-2-[2-cyclopropyl-4-(4-fluorophenyl)-5-pyridin-4-ylimidazol-1-yl]ethenyl]-4-hydroxyoxan-2-one?
The canonical SMILES for (4R,6S)-6-[(E)-2-[2-cyclopropyl-4-(4-fluorophenyl)-5-pyridin-4-ylimidazol-1-yl]ethenyl]-4-hydroxyoxan-2-one is O=C1C[C@H](O)C[C@@H](/C=C/n2c(C3CC3)nc(-c3ccc(F)cc3)c2-c2ccncc2)O1.
What is the InChIKey of (4R,6S)-6-[(E)-2-[2-cyclopropyl-4-(4-fluorophenyl)-5-pyridin-4-ylimidazol-1-yl]ethenyl]-4-hydroxyoxan-2-one?
The InChIKey is LBLHDRVMQUDQTJ-KBAGWLGSSA-N. The full InChI is InChI=1S/C24H22FN3O3/c25-18-5-3-15(4-6-18)22-23(16-7-10-26-11-8-16)28(24(27-22)17-1-2-17)12-9-20-13-19(29)14-21(30)31-20/h3-12,17,19-20,29H,1-2,13-14H2/b12-9+/t19-,20-/m1/s1.
What are the key properties of (4R,6S)-6-[(E)-2-[2-cyclopropyl-4-(4-fluorophenyl)-5-pyridin-4-ylimidazol-1-yl]ethenyl]-4-hydroxyoxan-2-one?
(4R,6S)-6-[(E)-2-[2-cyclopropyl-4-(4-fluorophenyl)-5-pyridin-4-ylimidazol-1-yl]ethenyl]-4-hydroxyoxan-2-one has a molecular weight of 419.46 g/mol, XLogP of 4.17, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,6S)-6-[(E)-2-[2-cyclopropyl-4-(4-fluorophenyl)-5-pyridin-4-ylimidazol-1-yl]ethenyl]-4-hydroxyoxan-2-one is sourced from PubChem (CID 70971267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).