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

C22H19F2N7O3 — CID 118697530

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

[1-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]piperazin-2-yl] formate (PubChem CID 118697530) has the molecular formula C22H19F2N7O3 and a molecular weight of 467.44 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]piperazin-2-yl] formate.

Molecular Properties

• Compound Name: [1-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]piperazin-2-yl] formate
• PubChem CID: 118697530
• Molecular Formula: C22H19F2N7O3
• Molecular Weight: 467.44 g/mol
• Exact Mass: 467.15
• IUPAC Name: [1-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]piperazin-2-yl] formate
• SMILES: O=COC1CNCCN1c1nc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)ncc1F
• InChI: InChI=1S/C22H19F2N7O3/c23-15-4-2-1-3-14(15)12-31-19(17-5-8-34-29-17)9-18(28-31)21-26-10-16(24)22(27-21)30-7-6-25-11-20(30)33-13-32/h1-5,8-10,13,20,25H,6-7,11-12H2
• InChIKey: AQOQHNXSBZYQBX-UHFFFAOYSA-N
• XLogP: 2.23
• TPSA: 111.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	467.44
LogP ≤ 5	2.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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]piperazin-2-yl] formate?

The IUPAC name of [1-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]piperazin-2-yl] formate (CID 118697530) is [1-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]piperazin-2-yl] formate.

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]piperazin-2-yl] formate?

The canonical SMILES for [1-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]piperazin-2-yl] formate is O=COC1CNCCN1c1nc(-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]piperazin-2-yl] formate?

The InChIKey is AQOQHNXSBZYQBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F2N7O3/c23-15-4-2-1-3-14(15)12-31-19(17-5-8-34-29-17)9-18(28-31)21-26-10-16(24)22(27-21)30-7-6-25-11-20(30)33-13-32/h1-5,8-10,13,20,25H,6-7,11-12H2.

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]piperazin-2-yl] formate?

[1-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]piperazin-2-yl] formate has a molecular weight of 467.44 g/mol, XLogP of 2.23, 7 rotatable bonds, 1 hydrogen bond donors, and 10 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]piperazin-2-yl] formate is sourced from PubChem (CID 118697530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).