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

C22H19F2N7O2 — CID 90446381

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

4-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-3-methylpiperazin-2-one (PubChem CID 90446381) has the molecular formula C22H19F2N7O2 and a molecular weight of 451.44 g/mol. Its IUPAC name is 4-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-3-methylpiperazin-2-one.

Molecular Properties

• Compound Name: 4-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-3-methylpiperazin-2-one
• PubChem CID: 90446381
• Molecular Formula: C22H19F2N7O2
• Molecular Weight: 451.44 g/mol
• Exact Mass: 451.16
• IUPAC Name: 4-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-3-methylpiperazin-2-one
• SMILES: CC1C(=O)NCCN1c1nc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)ncc1F
• InChI: InChI=1S/C22H19F2N7O2/c1-13-22(32)25-7-8-30(13)21-16(24)11-26-20(27-21)18-10-19(17-6-9-33-29-17)31(28-18)12-14-4-2-3-5-15(14)23/h2-6,9-11,13H,7-8,12H2,1H3,(H,25,32)
• InChIKey: QRRMESAKNZLCRP-UHFFFAOYSA-N
• XLogP: 2.65
• TPSA: 101.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	451.44
LogP ≤ 5	2.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 4-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-3-methylpiperazin-2-one (CID 90446381) is 4-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-3-methylpiperazin-2-one.

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

The canonical SMILES for 4-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-3-methylpiperazin-2-one is CC1C(=O)NCCN1c1nc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)ncc1F.

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

The InChIKey is QRRMESAKNZLCRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F2N7O2/c1-13-22(32)25-7-8-30(13)21-16(24)11-26-20(27-21)18-10-19(17-6-9-33-29-17)31(28-18)12-14-4-2-3-5-15(14)23/h2-6,9-11,13H,7-8,12H2,1H3,(H,25,32).

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

4-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-3-methylpiperazin-2-one has a molecular weight of 451.44 g/mol, XLogP of 2.65, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-3-methylpiperazin-2-one is sourced from PubChem (CID 90446381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).