3,5-dimethyl-4-[1-(pyrimidin-2-ylmethyl)-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridin-6-yl]-1,2-oxazole

C22H18F3N7O — CID 118059709

About 3,5-dimethyl-4-[1-(pyrimidin-2-ylmethyl)-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridin-6-yl]-1,2-oxazole

3,5-dimethyl-4-[1-(pyrimidin-2-ylmethyl)-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridin-6-yl]-1,2-oxazole (PubChem CID 118059709) has the molecular formula C22H18F3N7O and a molecular weight of 453.43 g/mol. Its IUPAC name is 3,5-dimethyl-4-[1-(pyrimidin-2-ylmethyl)-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridin-6-yl]-1,2-oxazole.

Molecular Properties

• Compound Name: 3,5-dimethyl-4-[1-(pyrimidin-2-ylmethyl)-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridin-6-yl]-1,2-oxazole
• PubChem CID: 118059709
• Molecular Formula: C22H18F3N7O
• Molecular Weight: 453.43 g/mol
• Exact Mass: 453.15
• IUPAC Name: 3,5-dimethyl-4-[1-(pyrimidin-2-ylmethyl)-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridin-6-yl]-1,2-oxazole
• SMILES: Cc1noc(C)c1-c1cnc2c(-c3cnn(CC(F)(F)F)c3)cn(Cc3ncccn3)c2c1
• InChI: InChI=1S/C22H18F3N7O/c1-13-20(14(2)33-30-13)15-6-18-21(28-7-15)17(10-31(18)11-19-26-4-3-5-27-19)16-8-29-32(9-16)12-22(23,24)25/h3-10H,11-12H2,1-2H3
• InChIKey: PCNNRPORHKYKLS-UHFFFAOYSA-N
• XLogP: 4.57
• TPSA: 87.45 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	453.43
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-4-[1-(pyrimidin-2-ylmethyl)-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridin-6-yl]-1,2-oxazole?

The IUPAC name of 3,5-dimethyl-4-[1-(pyrimidin-2-ylmethyl)-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridin-6-yl]-1,2-oxazole (CID 118059709) is 3,5-dimethyl-4-[1-(pyrimidin-2-ylmethyl)-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridin-6-yl]-1,2-oxazole.

What is the SMILES notation for 3,5-dimethyl-4-[1-(pyrimidin-2-ylmethyl)-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridin-6-yl]-1,2-oxazole?

The canonical SMILES for 3,5-dimethyl-4-[1-(pyrimidin-2-ylmethyl)-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridin-6-yl]-1,2-oxazole is Cc1noc(C)c1-c1cnc2c(-c3cnn(CC(F)(F)F)c3)cn(Cc3ncccn3)c2c1.

What is the InChIKey of 3,5-dimethyl-4-[1-(pyrimidin-2-ylmethyl)-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridin-6-yl]-1,2-oxazole?

The InChIKey is PCNNRPORHKYKLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3N7O/c1-13-20(14(2)33-30-13)15-6-18-21(28-7-15)17(10-31(18)11-19-26-4-3-5-27-19)16-8-29-32(9-16)12-22(23,24)25/h3-10H,11-12H2,1-2H3.

What are the key properties of 3,5-dimethyl-4-[1-(pyrimidin-2-ylmethyl)-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridin-6-yl]-1,2-oxazole?

3,5-dimethyl-4-[1-(pyrimidin-2-ylmethyl)-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridin-6-yl]-1,2-oxazole has a molecular weight of 453.43 g/mol, XLogP of 4.57, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-dimethyl-4-[1-(pyrimidin-2-ylmethyl)-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridin-6-yl]-1,2-oxazole is sourced from PubChem (CID 118059709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).