3-[3-[6-[2-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]-3-hydroxy-1-methylpyrrolidin-2-one

C22H20F2N8O3 — CID 170326594

About 3-[3-[6-[2-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]-3-hydroxy-1-methylpyrrolidin-2-one

3-[3-[6-[2-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]-3-hydroxy-1-methylpyrrolidin-2-one (PubChem CID 170326594) has the molecular formula C22H20F2N8O3 and a molecular weight of 482.45 g/mol. Its IUPAC name is 3-[3-[6-[2-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]-3-hydroxy-1-methylpyrrolidin-2-one.

Molecular Properties

• Compound Name: 3-[3-[6-[2-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]-3-hydroxy-1-methylpyrrolidin-2-one
• PubChem CID: 170326594
• Molecular Formula: C22H20F2N8O3
• Molecular Weight: 482.45 g/mol
• Exact Mass: 482.16
• IUPAC Name: 3-[3-[6-[2-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]-3-hydroxy-1-methylpyrrolidin-2-one
• SMILES: CN1CCC(O)(c2cc(-c3cccc(-c4ccnc(Nc5cnn(CC(F)F)c5)n4)n3)no2)C1=O
• InChI: InChI=1S/C22H20F2N8O3/c1-31-8-6-22(34,20(31)33)18-9-17(30-35-18)15-4-2-3-14(28-15)16-5-7-25-21(29-16)27-13-10-26-32(11-13)12-19(23)24/h2-5,7,9-11,19,34H,6,8,12H2,1H3,(H,25,27,29)
• InChIKey: NCFZXNSLSPBPOY-UHFFFAOYSA-N
• XLogP: 2.45
• TPSA: 135.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	482.45
LogP ≤ 5	2.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-[3-[6-[2-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]-3-hydroxy-1-methylpyrrolidin-2-one?

The IUPAC name of 3-[3-[6-[2-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]-3-hydroxy-1-methylpyrrolidin-2-one (CID 170326594) is 3-[3-[6-[2-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]-3-hydroxy-1-methylpyrrolidin-2-one.

What is the SMILES notation for 3-[3-[6-[2-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]-3-hydroxy-1-methylpyrrolidin-2-one?

The canonical SMILES for 3-[3-[6-[2-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]-3-hydroxy-1-methylpyrrolidin-2-one is CN1CCC(O)(c2cc(-c3cccc(-c4ccnc(Nc5cnn(CC(F)F)c5)n4)n3)no2)C1=O.

What is the InChIKey of 3-[3-[6-[2-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]-3-hydroxy-1-methylpyrrolidin-2-one?

The InChIKey is NCFZXNSLSPBPOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F2N8O3/c1-31-8-6-22(34,20(31)33)18-9-17(30-35-18)15-4-2-3-14(28-15)16-5-7-25-21(29-16)27-13-10-26-32(11-13)12-19(23)24/h2-5,7,9-11,19,34H,6,8,12H2,1H3,(H,25,27,29).

What are the key properties of 3-[3-[6-[2-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]-3-hydroxy-1-methylpyrrolidin-2-one?

3-[3-[6-[2-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]-3-hydroxy-1-methylpyrrolidin-2-one has a molecular weight of 482.45 g/mol, XLogP of 2.45, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[6-[2-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]-3-hydroxy-1-methylpyrrolidin-2-one is sourced from PubChem (CID 170326594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).