(4R,6R)-6-[2-[1-(2-anilinopyrimidin-4-yl)-5-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]ethyl]-4-hydroxyoxan-2-one

C27H24F3N5O3 — CID 11562701

IUPAC(4R,6R)-6-[2-[1-(2-anilinopyrimidin-4-yl)-5-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]ethyl]-4-hydroxyoxan-2-one
SMILESO=C1C[C@H](O)C[C@@H](CCc2cnn(-c3ccnc(Nc4ccccc4)n3)c2-c2cccc(C(F)(F)F)c2)O1
InChIInChI=1S/C27H24F3N5O3/c28-27(29,30)19-6-4-5-17(13-19)25-18(9-10-22-14-21(36)15-24(37)38-22)16-32-35(25)23-11-12-31-26(34-23)33-20-7-2-1-3-8-20/h1-8,11-13,16,21-22,36H,9-10,14-15H2,(H,31,33,34)/t21-,22-/m1/s1
InChIKeyJIFSWNBSDIMNOF-FGZHOGPDSA-N
MW523.52 g/mol
LogP5.09
Rot. Bonds7

About (4R,6R)-6-[2-[1-(2-anilinopyrimidin-4-yl)-5-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]ethyl]-4-hydroxyoxan-2-one

(4R,6R)-6-[2-[1-(2-anilinopyrimidin-4-yl)-5-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]ethyl]-4-hydroxyoxan-2-one (PubChem CID 11562701) has the molecular formula C27H24F3N5O3 and a molecular weight of 523.52 g/mol. Its IUPAC name is (4R,6R)-6-[2-[1-(2-anilinopyrimidin-4-yl)-5-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]ethyl]-4-hydroxyoxan-2-one.

Molecular Properties

Compound Name(4R,6R)-6-[2-[1-(2-anilinopyrimidin-4-yl)-5-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]ethyl]-4-hydroxyoxan-2-one
PubChem CID11562701
Molecular FormulaC27H24F3N5O3
Molecular Weight523.52 g/mol
Exact Mass523.18
IUPAC Name(4R,6R)-6-[2-[1-(2-anilinopyrimidin-4-yl)-5-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]ethyl]-4-hydroxyoxan-2-one
SMILESO=C1C[C@H](O)C[C@@H](CCc2cnn(-c3ccnc(Nc4ccccc4)n3)c2-c2cccc(C(F)(F)F)c2)O1
InChIInChI=1S/C27H24F3N5O3/c28-27(29,30)19-6-4-5-17(13-19)25-18(9-10-22-14-21(36)15-24(37)38-22)16-32-35(25)23-11-12-31-26(34-23)33-20-7-2-1-3-8-20/h1-8,11-13,16,21-22,36H,9-10,14-15H2,(H,31,33,34)/t21-,22-/m1/s1
InChIKeyJIFSWNBSDIMNOF-FGZHOGPDSA-N
XLogP5.09
TPSA102.16 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.52
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (4R,6R)-6-[2-[1-(2-anilinopyrimidin-4-yl)-5-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]ethyl]-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

Frequently Asked Questions

What is the IUPAC name of (4R,6R)-6-[2-[1-(2-anilinopyrimidin-4-yl)-5-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]ethyl]-4-hydroxyoxan-2-one?
The IUPAC name of (4R,6R)-6-[2-[1-(2-anilinopyrimidin-4-yl)-5-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]ethyl]-4-hydroxyoxan-2-one (CID 11562701) is (4R,6R)-6-[2-[1-(2-anilinopyrimidin-4-yl)-5-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]ethyl]-4-hydroxyoxan-2-one.
What is the SMILES notation for (4R,6R)-6-[2-[1-(2-anilinopyrimidin-4-yl)-5-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]ethyl]-4-hydroxyoxan-2-one?
The canonical SMILES for (4R,6R)-6-[2-[1-(2-anilinopyrimidin-4-yl)-5-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]ethyl]-4-hydroxyoxan-2-one is O=C1C[C@H](O)C[C@@H](CCc2cnn(-c3ccnc(Nc4ccccc4)n3)c2-c2cccc(C(F)(F)F)c2)O1.
What is the InChIKey of (4R,6R)-6-[2-[1-(2-anilinopyrimidin-4-yl)-5-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]ethyl]-4-hydroxyoxan-2-one?
The InChIKey is JIFSWNBSDIMNOF-FGZHOGPDSA-N. The full InChI is InChI=1S/C27H24F3N5O3/c28-27(29,30)19-6-4-5-17(13-19)25-18(9-10-22-14-21(36)15-24(37)38-22)16-32-35(25)23-11-12-31-26(34-23)33-20-7-2-1-3-8-20/h1-8,11-13,16,21-22,36H,9-10,14-15H2,(H,31,33,34)/t21-,22-/m1/s1.
What are the key properties of (4R,6R)-6-[2-[1-(2-anilinopyrimidin-4-yl)-5-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]ethyl]-4-hydroxyoxan-2-one?
(4R,6R)-6-[2-[1-(2-anilinopyrimidin-4-yl)-5-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]ethyl]-4-hydroxyoxan-2-one has a molecular weight of 523.52 g/mol, XLogP of 5.09, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,6R)-6-[2-[1-(2-anilinopyrimidin-4-yl)-5-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]ethyl]-4-hydroxyoxan-2-one is sourced from PubChem (CID 11562701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).