3-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridin-1-yl]-3-phenylpropanenitrile

C26H21F3N6O — CID 118060019

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

3-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridin-1-yl]-3-phenylpropanenitrile (PubChem CID 118060019) has the molecular formula C26H21F3N6O and a molecular weight of 490.49 g/mol. Its IUPAC name is 3-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridin-1-yl]-3-phenylpropanenitrile.

Molecular Properties

• Compound Name: 3-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridin-1-yl]-3-phenylpropanenitrile
• PubChem CID: 118060019
• Molecular Formula: C26H21F3N6O
• Molecular Weight: 490.49 g/mol
• Exact Mass: 490.17
• IUPAC Name: 3-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridin-1-yl]-3-phenylpropanenitrile
• SMILES: Cc1noc(C)c1-c1cnc2c(-c3cnn(CC(F)(F)F)c3)cn(C(CC#N)c3ccccc3)c2c1
• InChI: InChI=1S/C26H21F3N6O/c1-16-24(17(2)36-33-16)19-10-23-25(31-11-19)21(20-12-32-34(13-20)15-26(27,28)29)14-35(23)22(8-9-30)18-6-4-3-5-7-18/h3-7,10-14,22H,8,15H2,1-2H3
• InChIKey: FZMMQDDIXVLFIM-UHFFFAOYSA-N
• XLogP: 6.24
• TPSA: 85.46 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.49
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 3-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridin-1-yl]-3-phenylpropanenitrile (CID 118060019) is 3-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridin-1-yl]-3-phenylpropanenitrile.

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

The canonical SMILES for 3-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridin-1-yl]-3-phenylpropanenitrile is Cc1noc(C)c1-c1cnc2c(-c3cnn(CC(F)(F)F)c3)cn(C(CC#N)c3ccccc3)c2c1.

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

The InChIKey is FZMMQDDIXVLFIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F3N6O/c1-16-24(17(2)36-33-16)19-10-23-25(31-11-19)21(20-12-32-34(13-20)15-26(27,28)29)14-35(23)22(8-9-30)18-6-4-3-5-7-18/h3-7,10-14,22H,8,15H2,1-2H3.

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

3-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridin-1-yl]-3-phenylpropanenitrile has a molecular weight of 490.49 g/mol, XLogP of 6.24, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridin-1-yl]-3-phenylpropanenitrile is sourced from PubChem (CID 118060019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).