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

C₂₂H₂₀FN₇O — CID 130278051

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

4-[3-[1-(1-fluoroethyl)pyrazol-4-yl]-1-(pyrimidin-2-ylmethyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole (PubChem CID 130278051) has the molecular formula C₂₂H₂₀FN₇O and a molecular weight of 417.45 g/mol. Its IUPAC name is 4-[3-[1-(1-fluoroethyl)pyrazol-4-yl]-1-(pyrimidin-2-ylmethyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole.

Molecular Properties

• Compound Name: 4-[3-[1-(1-fluoroethyl)pyrazol-4-yl]-1-(pyrimidin-2-ylmethyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole
• PubChem CID: 130278051
• Molecular Formula: C₂₂H₂₀FN₇O
• Molecular Weight: 417.45 g/mol
• Exact Mass: 417.17
• IUPAC Name: 4-[3-[1-(1-fluoroethyl)pyrazol-4-yl]-1-(pyrimidin-2-ylmethyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole
• SMILES: Cc1noc(C)c1-c1cnc2c(-c3cnn(C(C)F)c3)cn(Cc3ncccn3)c2c1
• InChI: InChI=1S/C22H20FN7O/c1-13-21(14(2)31-28-13)16-7-19-22(26-8-16)18(17-9-27-30(10-17)15(3)23)11-29(19)12-20-24-5-4-6-25-20/h4-11,15H,12H2,1-3H3
• InChIKey: FDENNBHJYZLFBO-UHFFFAOYSA-N
• XLogP: 4.50
• TPSA: 87.45 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	417.45
LogP ≤ 5	4.50
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 4-[3-[1-(1-fluoroethyl)pyrazol-4-yl]-1-(pyrimidin-2-ylmethyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole?

The IUPAC name of 4-[3-[1-(1-fluoroethyl)pyrazol-4-yl]-1-(pyrimidin-2-ylmethyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole (CID 130278051) is 4-[3-[1-(1-fluoroethyl)pyrazol-4-yl]-1-(pyrimidin-2-ylmethyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole.

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

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

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

The InChIKey is FDENNBHJYZLFBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN7O/c1-13-21(14(2)31-28-13)16-7-19-22(26-8-16)18(17-9-27-30(10-17)15(3)23)11-29(19)12-20-24-5-4-6-25-20/h4-11,15H,12H2,1-3H3.

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

4-[3-[1-(1-fluoroethyl)pyrazol-4-yl]-1-(pyrimidin-2-ylmethyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole has a molecular weight of 417.45 g/mol, XLogP of 4.50, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[1-(1-fluoroethyl)pyrazol-4-yl]-1-(pyrimidin-2-ylmethyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole is sourced from PubChem (CID 130278051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 130278051 — identifiers, structure, computed properties (public domain)

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