1-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-3-hydroxypyrrolidin-2-one

C21H16F2N6O3 — CID 86267521

About 1-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-3-hydroxypyrrolidin-2-one

1-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-3-hydroxypyrrolidin-2-one (PubChem CID 86267521) has the molecular formula C21H16F2N6O3 and a molecular weight of 438.39 g/mol. Its IUPAC name is 1-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-3-hydroxypyrrolidin-2-one.

Molecular Properties

• Compound Name: 1-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-3-hydroxypyrrolidin-2-one
• PubChem CID: 86267521
• Molecular Formula: C21H16F2N6O3
• Molecular Weight: 438.39 g/mol
• Exact Mass: 438.13
• IUPAC Name: 1-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-3-hydroxypyrrolidin-2-one
• SMILES: O=C1C(O)CCN1c1nc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)ncc1F
• InChI: InChI=1S/C21H16F2N6O3/c22-13-4-2-1-3-12(13)11-29-17(15-6-8-32-27-15)9-16(26-29)19-24-10-14(23)20(25-19)28-7-5-18(30)21(28)31/h1-4,6,8-10,18,30H,5,7,11H2
• InChIKey: UYHAHKFNQVTRQL-UHFFFAOYSA-N
• XLogP: 2.42
• TPSA: 110.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	438.39
LogP ≤ 5	2.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-3-hydroxypyrrolidin-2-one?

The IUPAC name of 1-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-3-hydroxypyrrolidin-2-one (CID 86267521) is 1-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-3-hydroxypyrrolidin-2-one.

What is the SMILES notation for 1-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-3-hydroxypyrrolidin-2-one?

The canonical SMILES for 1-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-3-hydroxypyrrolidin-2-one is O=C1C(O)CCN1c1nc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)ncc1F.

What is the InChIKey of 1-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-3-hydroxypyrrolidin-2-one?

The InChIKey is UYHAHKFNQVTRQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F2N6O3/c22-13-4-2-1-3-12(13)11-29-17(15-6-8-32-27-15)9-16(26-29)19-24-10-14(23)20(25-19)28-7-5-18(30)21(28)31/h1-4,6,8-10,18,30H,5,7,11H2.

What are the key properties of 1-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-3-hydroxypyrrolidin-2-one?

1-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-3-hydroxypyrrolidin-2-one has a molecular weight of 438.39 g/mol, XLogP of 2.42, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-3-hydroxypyrrolidin-2-one is sourced from PubChem (CID 86267521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).