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

C20H17F2N9O3 — CID 170326498

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

4,4-difluoro-3-hydroxy-1-methyl-3-[3-[6-[2-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]pyrazin-2-yl]-1,2-oxazol-5-yl]pyrrolidin-2-one (PubChem CID 170326498) has the molecular formula C20H17F2N9O3 and a molecular weight of 469.41 g/mol. Its IUPAC name is 4,4-difluoro-3-hydroxy-1-methyl-3-[3-[6-[2-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]pyrazin-2-yl]-1,2-oxazol-5-yl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: 4,4-difluoro-3-hydroxy-1-methyl-3-[3-[6-[2-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]pyrazin-2-yl]-1,2-oxazol-5-yl]pyrrolidin-2-one
• PubChem CID: 170326498
• Molecular Formula: C20H17F2N9O3
• Molecular Weight: 469.41 g/mol
• Exact Mass: 469.14
• IUPAC Name: 4,4-difluoro-3-hydroxy-1-methyl-3-[3-[6-[2-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]pyrazin-2-yl]-1,2-oxazol-5-yl]pyrrolidin-2-one
• SMILES: CN1CC(F)(F)C(O)(c2cc(-c3cncc(-c4ccnc(Nc5ccn(C)n5)n4)n3)no2)C1=O
• InChI: InChI=1S/C20H17F2N9O3/c1-30-10-19(21,22)20(33,17(30)32)15-7-12(29-34-15)14-9-23-8-13(25-14)11-3-5-24-18(26-11)27-16-4-6-31(2)28-16/h3-9,33H,10H2,1-2H3,(H,24,26,27,28)
• InChIKey: QTKLZRQWRLEPPD-UHFFFAOYSA-N
• XLogP: 1.36
• TPSA: 147.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.41
LogP ≤ 5	1.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 4,4-difluoro-3-hydroxy-1-methyl-3-[3-[6-[2-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]pyrazin-2-yl]-1,2-oxazol-5-yl]pyrrolidin-2-one?

The IUPAC name of 4,4-difluoro-3-hydroxy-1-methyl-3-[3-[6-[2-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]pyrazin-2-yl]-1,2-oxazol-5-yl]pyrrolidin-2-one (CID 170326498) is 4,4-difluoro-3-hydroxy-1-methyl-3-[3-[6-[2-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]pyrazin-2-yl]-1,2-oxazol-5-yl]pyrrolidin-2-one.

What is the SMILES notation for 4,4-difluoro-3-hydroxy-1-methyl-3-[3-[6-[2-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]pyrazin-2-yl]-1,2-oxazol-5-yl]pyrrolidin-2-one?

The canonical SMILES for 4,4-difluoro-3-hydroxy-1-methyl-3-[3-[6-[2-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]pyrazin-2-yl]-1,2-oxazol-5-yl]pyrrolidin-2-one is CN1CC(F)(F)C(O)(c2cc(-c3cncc(-c4ccnc(Nc5ccn(C)n5)n4)n3)no2)C1=O.

What is the InChIKey of 4,4-difluoro-3-hydroxy-1-methyl-3-[3-[6-[2-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]pyrazin-2-yl]-1,2-oxazol-5-yl]pyrrolidin-2-one?

The InChIKey is QTKLZRQWRLEPPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F2N9O3/c1-30-10-19(21,22)20(33,17(30)32)15-7-12(29-34-15)14-9-23-8-13(25-14)11-3-5-24-18(26-11)27-16-4-6-31(2)28-16/h3-9,33H,10H2,1-2H3,(H,24,26,27,28).

What are the key properties of 4,4-difluoro-3-hydroxy-1-methyl-3-[3-[6-[2-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]pyrazin-2-yl]-1,2-oxazol-5-yl]pyrrolidin-2-one?

4,4-difluoro-3-hydroxy-1-methyl-3-[3-[6-[2-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]pyrazin-2-yl]-1,2-oxazol-5-yl]pyrrolidin-2-one has a molecular weight of 469.41 g/mol, XLogP of 1.36, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4,4-difluoro-3-hydroxy-1-methyl-3-[3-[6-[2-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]pyrazin-2-yl]-1,2-oxazol-5-yl]pyrrolidin-2-one is sourced from PubChem (CID 170326498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).