(3R)-4,4-difluoro-3-hydroxy-1-methyl-3-[3-[6-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]pyrrolidin-2-one

C21H18F2N8O3 — CID 170326996

IUPAC(3R)-4,4-difluoro-3-hydroxy-1-methyl-3-[3-[6-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]pyrrolidin-2-one
SMILESCN1CC(F)(F)[C@@](O)(c2cc(-c3cccc(-c4ccnc(Nc5cnn(C)c5)n4)n3)no2)C1=O
InChIInChI=1S/C21H18F2N8O3/c1-30-11-20(22,23)21(33,18(30)32)17-8-16(29-34-17)14-5-3-4-13(27-14)15-6-7-24-19(28-15)26-12-9-25-31(2)10-12/h3-10,33H,11H2,1-2H3,(H,24,26,28)/t21-/m1/s1
InChIKeyGGTCWUBEHWIYDJ-OAQYLSRUSA-N
MW468.42 g/mol
LogP1.97
Rot. Bonds5

About (3R)-4,4-difluoro-3-hydroxy-1-methyl-3-[3-[6-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]pyrrolidin-2-one

(3R)-4,4-difluoro-3-hydroxy-1-methyl-3-[3-[6-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]pyrrolidin-2-one (PubChem CID 170326996) has the molecular formula C21H18F2N8O3 and a molecular weight of 468.42 g/mol. Its IUPAC name is (3R)-4,4-difluoro-3-hydroxy-1-methyl-3-[3-[6-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name(3R)-4,4-difluoro-3-hydroxy-1-methyl-3-[3-[6-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]pyrrolidin-2-one
PubChem CID170326996
Molecular FormulaC21H18F2N8O3
Molecular Weight468.42 g/mol
Exact Mass468.15
IUPAC Name(3R)-4,4-difluoro-3-hydroxy-1-methyl-3-[3-[6-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]pyrrolidin-2-one
SMILESCN1CC(F)(F)[C@@](O)(c2cc(-c3cccc(-c4ccnc(Nc5cnn(C)c5)n4)n3)no2)C1=O
InChIInChI=1S/C21H18F2N8O3/c1-30-11-20(22,23)21(33,18(30)32)17-8-16(29-34-17)14-5-3-4-13(27-14)15-6-7-24-19(28-15)26-12-9-25-31(2)10-12/h3-10,33H,11H2,1-2H3,(H,24,26,28)/t21-/m1/s1
InChIKeyGGTCWUBEHWIYDJ-OAQYLSRUSA-N
XLogP1.97
TPSA135.09 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.42
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze (3R)-4,4-difluoro-3-hydroxy-1-methyl-3-[3-[6-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]pyrrolidin-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 (3R)-4,4-difluoro-3-hydroxy-1-methyl-3-[3-[6-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]pyrrolidin-2-one?
The IUPAC name of (3R)-4,4-difluoro-3-hydroxy-1-methyl-3-[3-[6-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]pyrrolidin-2-one (CID 170326996) is (3R)-4,4-difluoro-3-hydroxy-1-methyl-3-[3-[6-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]pyrrolidin-2-one.
What is the SMILES notation for (3R)-4,4-difluoro-3-hydroxy-1-methyl-3-[3-[6-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]pyrrolidin-2-one?
The canonical SMILES for (3R)-4,4-difluoro-3-hydroxy-1-methyl-3-[3-[6-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]pyrrolidin-2-one is CN1CC(F)(F)[C@@](O)(c2cc(-c3cccc(-c4ccnc(Nc5cnn(C)c5)n4)n3)no2)C1=O.
What is the InChIKey of (3R)-4,4-difluoro-3-hydroxy-1-methyl-3-[3-[6-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]pyrrolidin-2-one?
The InChIKey is GGTCWUBEHWIYDJ-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H18F2N8O3/c1-30-11-20(22,23)21(33,18(30)32)17-8-16(29-34-17)14-5-3-4-13(27-14)15-6-7-24-19(28-15)26-12-9-25-31(2)10-12/h3-10,33H,11H2,1-2H3,(H,24,26,28)/t21-/m1/s1.
What are the key properties of (3R)-4,4-difluoro-3-hydroxy-1-methyl-3-[3-[6-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]pyrrolidin-2-one?
(3R)-4,4-difluoro-3-hydroxy-1-methyl-3-[3-[6-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]pyrrolidin-2-one has a molecular weight of 468.42 g/mol, XLogP of 1.97, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4,4-difluoro-3-hydroxy-1-methyl-3-[3-[6-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]pyrrolidin-2-one is sourced from PubChem (CID 170326996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).