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

C22H20F2N8O3 — CID 170326990

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

3-[3-[6-[2-[[1-(difluoromethyl)-3-methylpyrazol-4-yl]amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]-3-hydroxy-1-methylpyrrolidin-2-one (PubChem CID 170326990) has the molecular formula C22H20F2N8O3 and a molecular weight of 482.45 g/mol. Its IUPAC name is 3-[3-[6-[2-[[1-(difluoromethyl)-3-methylpyrazol-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-(difluoromethyl)-3-methylpyrazol-4-yl]amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]-3-hydroxy-1-methylpyrrolidin-2-one
• PubChem CID: 170326990
• Molecular Formula: C22H20F2N8O3
• Molecular Weight: 482.45 g/mol
• Exact Mass: 482.16
• IUPAC Name: 3-[3-[6-[2-[[1-(difluoromethyl)-3-methylpyrazol-4-yl]amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]-3-hydroxy-1-methylpyrrolidin-2-one
• SMILES: Cc1nn(C(F)F)cc1Nc1nccc(-c2cccc(-c3cc(C4(O)CCN(C)C4=O)on3)n2)n1
• InChI: InChI=1S/C22H20F2N8O3/c1-12-17(11-32(29-12)20(23)24)28-21-25-8-6-15(27-21)13-4-3-5-14(26-13)16-10-18(35-30-16)22(34)7-9-31(2)19(22)33/h3-6,8,10-11,20,34H,7,9H2,1-2H3,(H,25,27,28)
• InChIKey: XGWYISLLZXVSEI-UHFFFAOYSA-N
• XLogP: 2.89
• TPSA: 135.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	482.45
LogP ≤ 5	2.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-[3-[6-[2-[[1-(difluoromethyl)-3-methylpyrazol-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-(difluoromethyl)-3-methylpyrazol-4-yl]amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]-3-hydroxy-1-methylpyrrolidin-2-one (CID 170326990) is 3-[3-[6-[2-[[1-(difluoromethyl)-3-methylpyrazol-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-(difluoromethyl)-3-methylpyrazol-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-(difluoromethyl)-3-methylpyrazol-4-yl]amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]-3-hydroxy-1-methylpyrrolidin-2-one is Cc1nn(C(F)F)cc1Nc1nccc(-c2cccc(-c3cc(C4(O)CCN(C)C4=O)on3)n2)n1.

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

The InChIKey is XGWYISLLZXVSEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F2N8O3/c1-12-17(11-32(29-12)20(23)24)28-21-25-8-6-15(27-21)13-4-3-5-14(26-13)16-10-18(35-30-16)22(34)7-9-31(2)19(22)33/h3-6,8,10-11,20,34H,7,9H2,1-2H3,(H,25,27,28).

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

3-[3-[6-[2-[[1-(difluoromethyl)-3-methylpyrazol-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 2.89, 6 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-(difluoromethyl)-3-methylpyrazol-4-yl]amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]-3-hydroxy-1-methylpyrrolidin-2-one is sourced from PubChem (CID 170326990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).