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

C24H25F2N7O4 — CID 170326288

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

3-[3-[6-[2-[[1-(3,3-difluoropyrrolidin-1-yl)-1-oxopropan-2-yl]amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]-3-hydroxy-1-methylpyrrolidin-2-one (PubChem CID 170326288) has the molecular formula C24H25F2N7O4 and a molecular weight of 513.51 g/mol. Its IUPAC name is 3-[3-[6-[2-[[1-(3,3-difluoropyrrolidin-1-yl)-1-oxopropan-2-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-(3,3-difluoropyrrolidin-1-yl)-1-oxopropan-2-yl]amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]-3-hydroxy-1-methylpyrrolidin-2-one
• PubChem CID: 170326288
• Molecular Formula: C24H25F2N7O4
• Molecular Weight: 513.51 g/mol
• Exact Mass: 513.19
• IUPAC Name: 3-[3-[6-[2-[[1-(3,3-difluoropyrrolidin-1-yl)-1-oxopropan-2-yl]amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]-3-hydroxy-1-methylpyrrolidin-2-one
• SMILES: CC(Nc1nccc(-c2cccc(-c3cc(C4(O)CCN(C)C4=O)on3)n2)n1)C(=O)N1CCC(F)(F)C1
• InChI: InChI=1S/C24H25F2N7O4/c1-14(20(34)33-11-7-23(25,26)13-33)28-22-27-9-6-17(30-22)15-4-3-5-16(29-15)18-12-19(37-31-18)24(36)8-10-32(2)21(24)35/h3-6,9,12,14,36H,7-8,10-11,13H2,1-2H3,(H,27,28,30)
• InChIKey: NXKLCPOCMHOQQS-UHFFFAOYSA-N
• XLogP: 1.91
• TPSA: 137.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.51
LogP ≤ 5	1.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[3-[6-[2-[[1-(3,3-difluoropyrrolidin-1-yl)-1-oxopropan-2-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-(3,3-difluoropyrrolidin-1-yl)-1-oxopropan-2-yl]amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]-3-hydroxy-1-methylpyrrolidin-2-one (CID 170326288) is 3-[3-[6-[2-[[1-(3,3-difluoropyrrolidin-1-yl)-1-oxopropan-2-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-(3,3-difluoropyrrolidin-1-yl)-1-oxopropan-2-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-(3,3-difluoropyrrolidin-1-yl)-1-oxopropan-2-yl]amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]-3-hydroxy-1-methylpyrrolidin-2-one is CC(Nc1nccc(-c2cccc(-c3cc(C4(O)CCN(C)C4=O)on3)n2)n1)C(=O)N1CCC(F)(F)C1.

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

The InChIKey is NXKLCPOCMHOQQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F2N7O4/c1-14(20(34)33-11-7-23(25,26)13-33)28-22-27-9-6-17(30-22)15-4-3-5-16(29-15)18-12-19(37-31-18)24(36)8-10-32(2)21(24)35/h3-6,9,12,14,36H,7-8,10-11,13H2,1-2H3,(H,27,28,30).

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

3-[3-[6-[2-[[1-(3,3-difluoropyrrolidin-1-yl)-1-oxopropan-2-yl]amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]-3-hydroxy-1-methylpyrrolidin-2-one has a molecular weight of 513.51 g/mol, XLogP of 1.91, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[6-[2-[[1-(3,3-difluoropyrrolidin-1-yl)-1-oxopropan-2-yl]amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]-3-hydroxy-1-methylpyrrolidin-2-one is sourced from PubChem (CID 170326288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).