(2R)-1-[4-chloro-3-[4-(3,3-difluoroazetidin-1-yl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol

C23H26ClF2N5O3 — CID 118881418

IUPAC(2R)-1-[4-chloro-3-[4-(3,3-difluoroazetidin-1-yl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
SMILESCNC[C@@H](O)COc1ccc(Cl)c(-c2nc(-c3c(C)noc3C)c(C)c(N3CC(F)(F)C3)n2)c1
InChIInChI=1S/C23H26ClF2N5O3/c1-12-20(19-13(2)30-34-14(19)3)28-21(29-22(12)31-10-23(25,26)11-31)17-7-16(5-6-18(17)24)33-9-15(32)8-27-4/h5-7,15,27,32H,8-11H2,1-4H3/t15-/m1/s1
InChIKeyRSRIFUJXXBSNRI-OAHLLOKOSA-N
MW493.94 g/mol
LogP3.79
Rot. Bonds8

About (2R)-1-[4-chloro-3-[4-(3,3-difluoroazetidin-1-yl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol

(2R)-1-[4-chloro-3-[4-(3,3-difluoroazetidin-1-yl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol (PubChem CID 118881418) has the molecular formula C23H26ClF2N5O3 and a molecular weight of 493.94 g/mol. Its IUPAC name is (2R)-1-[4-chloro-3-[4-(3,3-difluoroazetidin-1-yl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol.

Molecular Properties

Compound Name(2R)-1-[4-chloro-3-[4-(3,3-difluoroazetidin-1-yl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
PubChem CID118881418
Molecular FormulaC23H26ClF2N5O3
Molecular Weight493.94 g/mol
Exact Mass493.17
IUPAC Name(2R)-1-[4-chloro-3-[4-(3,3-difluoroazetidin-1-yl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
SMILESCNC[C@@H](O)COc1ccc(Cl)c(-c2nc(-c3c(C)noc3C)c(C)c(N3CC(F)(F)C3)n2)c1
InChIInChI=1S/C23H26ClF2N5O3/c1-12-20(19-13(2)30-34-14(19)3)28-21(29-22(12)31-10-23(25,26)11-31)17-7-16(5-6-18(17)24)33-9-15(32)8-27-4/h5-7,15,27,32H,8-11H2,1-4H3/t15-/m1/s1
InChIKeyRSRIFUJXXBSNRI-OAHLLOKOSA-N
XLogP3.79
TPSA96.54 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.94
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (2R)-1-[4-chloro-3-[4-(3,3-difluoroazetidin-1-yl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol 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 (2R)-1-[4-chloro-3-[4-(3,3-difluoroazetidin-1-yl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
The IUPAC name of (2R)-1-[4-chloro-3-[4-(3,3-difluoroazetidin-1-yl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol (CID 118881418) is (2R)-1-[4-chloro-3-[4-(3,3-difluoroazetidin-1-yl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol.
What is the SMILES notation for (2R)-1-[4-chloro-3-[4-(3,3-difluoroazetidin-1-yl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
The canonical SMILES for (2R)-1-[4-chloro-3-[4-(3,3-difluoroazetidin-1-yl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol is CNC[C@@H](O)COc1ccc(Cl)c(-c2nc(-c3c(C)noc3C)c(C)c(N3CC(F)(F)C3)n2)c1.
What is the InChIKey of (2R)-1-[4-chloro-3-[4-(3,3-difluoroazetidin-1-yl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
The InChIKey is RSRIFUJXXBSNRI-OAHLLOKOSA-N. The full InChI is InChI=1S/C23H26ClF2N5O3/c1-12-20(19-13(2)30-34-14(19)3)28-21(29-22(12)31-10-23(25,26)11-31)17-7-16(5-6-18(17)24)33-9-15(32)8-27-4/h5-7,15,27,32H,8-11H2,1-4H3/t15-/m1/s1.
What are the key properties of (2R)-1-[4-chloro-3-[4-(3,3-difluoroazetidin-1-yl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
(2R)-1-[4-chloro-3-[4-(3,3-difluoroazetidin-1-yl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol has a molecular weight of 493.94 g/mol, XLogP of 3.79, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[4-chloro-3-[4-(3,3-difluoroazetidin-1-yl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol is sourced from PubChem (CID 118881418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).