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

C24H22F2N6O — CID 130278052

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

4-[3-[1-(2,2-difluoropropyl)pyrazol-4-yl]-1-(pyridin-2-ylmethyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole (PubChem CID 130278052) has the molecular formula C24H22F2N6O and a molecular weight of 448.48 g/mol. Its IUPAC name is 4-[3-[1-(2,2-difluoropropyl)pyrazol-4-yl]-1-(pyridin-2-ylmethyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole.

Molecular Properties

• Compound Name: 4-[3-[1-(2,2-difluoropropyl)pyrazol-4-yl]-1-(pyridin-2-ylmethyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole
• PubChem CID: 130278052
• Molecular Formula: C24H22F2N6O
• Molecular Weight: 448.48 g/mol
• Exact Mass: 448.18
• IUPAC Name: 4-[3-[1-(2,2-difluoropropyl)pyrazol-4-yl]-1-(pyridin-2-ylmethyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole
• SMILES: Cc1noc(C)c1-c1cnc2c(-c3cnn(CC(C)(F)F)c3)cn(Cc3ccccn3)c2c1
• InChI: InChI=1S/C24H22F2N6O/c1-15-22(16(2)33-30-15)17-8-21-23(28-9-17)20(13-31(21)12-19-6-4-5-7-27-19)18-10-29-32(11-18)14-24(3,25)26/h4-11,13H,12,14H2,1-3H3
• InChIKey: SOIFPDBZYVHJPM-UHFFFAOYSA-N
• XLogP: 5.27
• TPSA: 74.56 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	448.48
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-[3-[1-(2,2-difluoropropyl)pyrazol-4-yl]-1-(pyridin-2-ylmethyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole (CID 130278052) is 4-[3-[1-(2,2-difluoropropyl)pyrazol-4-yl]-1-(pyridin-2-ylmethyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole.

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

The canonical SMILES for 4-[3-[1-(2,2-difluoropropyl)pyrazol-4-yl]-1-(pyridin-2-ylmethyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole is Cc1noc(C)c1-c1cnc2c(-c3cnn(CC(C)(F)F)c3)cn(Cc3ccccn3)c2c1.

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

The InChIKey is SOIFPDBZYVHJPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F2N6O/c1-15-22(16(2)33-30-15)17-8-21-23(28-9-17)20(13-31(21)12-19-6-4-5-7-27-19)18-10-29-32(11-18)14-24(3,25)26/h4-11,13H,12,14H2,1-3H3.

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

4-[3-[1-(2,2-difluoropropyl)pyrazol-4-yl]-1-(pyridin-2-ylmethyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole has a molecular weight of 448.48 g/mol, XLogP of 5.27, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[1-(2,2-difluoropropyl)pyrazol-4-yl]-1-(pyridin-2-ylmethyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole is sourced from PubChem (CID 130278052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).