4-bromo-6-[[3-fluoro-1-[1-[(2-methylpropan-2-yl)oxy]ethenyl]azetidin-3-yl]methoxy]pyrazolo[1,5-a]pyridine-3-carbonitrile

C18H20BrFN4O2 — CID 163772006

About 4-bromo-6-[[3-fluoro-1-[1-[(2-methylpropan-2-yl)oxy]ethenyl]azetidin-3-yl]methoxy]pyrazolo[1,5-a]pyridine-3-carbonitrile

4-bromo-6-[[3-fluoro-1-[1-[(2-methylpropan-2-yl)oxy]ethenyl]azetidin-3-yl]methoxy]pyrazolo[1,5-a]pyridine-3-carbonitrile (PubChem CID 163772006) has the molecular formula C18H20BrFN4O2 and a molecular weight of 423.29 g/mol. Its IUPAC name is 4-bromo-6-[[3-fluoro-1-[1-[(2-methylpropan-2-yl)oxy]ethenyl]azetidin-3-yl]methoxy]pyrazolo[1,5-a]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 4-bromo-6-[[3-fluoro-1-[1-[(2-methylpropan-2-yl)oxy]ethenyl]azetidin-3-yl]methoxy]pyrazolo[1,5-a]pyridine-3-carbonitrile
• PubChem CID: 163772006
• Molecular Formula: C18H20BrFN4O2
• Molecular Weight: 423.29 g/mol
• Exact Mass: 422.08
• IUPAC Name: 4-bromo-6-[[3-fluoro-1-[1-[(2-methylpropan-2-yl)oxy]ethenyl]azetidin-3-yl]methoxy]pyrazolo[1,5-a]pyridine-3-carbonitrile
• SMILES: C=C(OC(C)(C)C)N1CC(F)(COc2cc(Br)c3c(C#N)cnn3c2)C1
• InChI: InChI=1S/C18H20BrFN4O2/c1-12(26-17(2,3)4)23-9-18(20,10-23)11-25-14-5-15(19)16-13(6-21)7-22-24(16)8-14/h5,7-8H,1,9-11H2,2-4H3
• InChIKey: MHFSGGKKTSGVDV-UHFFFAOYSA-N
• XLogP: 3.66
• TPSA: 62.79 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	423.29
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-bromo-6-[[3-fluoro-1-[1-[(2-methylpropan-2-yl)oxy]ethenyl]azetidin-3-yl]methoxy]pyrazolo[1,5-a]pyridine-3-carbonitrile?

The IUPAC name of 4-bromo-6-[[3-fluoro-1-[1-[(2-methylpropan-2-yl)oxy]ethenyl]azetidin-3-yl]methoxy]pyrazolo[1,5-a]pyridine-3-carbonitrile (CID 163772006) is 4-bromo-6-[[3-fluoro-1-[1-[(2-methylpropan-2-yl)oxy]ethenyl]azetidin-3-yl]methoxy]pyrazolo[1,5-a]pyridine-3-carbonitrile.

What is the SMILES notation for 4-bromo-6-[[3-fluoro-1-[1-[(2-methylpropan-2-yl)oxy]ethenyl]azetidin-3-yl]methoxy]pyrazolo[1,5-a]pyridine-3-carbonitrile?

The canonical SMILES for 4-bromo-6-[[3-fluoro-1-[1-[(2-methylpropan-2-yl)oxy]ethenyl]azetidin-3-yl]methoxy]pyrazolo[1,5-a]pyridine-3-carbonitrile is C=C(OC(C)(C)C)N1CC(F)(COc2cc(Br)c3c(C#N)cnn3c2)C1.

What is the InChIKey of 4-bromo-6-[[3-fluoro-1-[1-[(2-methylpropan-2-yl)oxy]ethenyl]azetidin-3-yl]methoxy]pyrazolo[1,5-a]pyridine-3-carbonitrile?

The InChIKey is MHFSGGKKTSGVDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrFN4O2/c1-12(26-17(2,3)4)23-9-18(20,10-23)11-25-14-5-15(19)16-13(6-21)7-22-24(16)8-14/h5,7-8H,1,9-11H2,2-4H3.

What are the key properties of 4-bromo-6-[[3-fluoro-1-[1-[(2-methylpropan-2-yl)oxy]ethenyl]azetidin-3-yl]methoxy]pyrazolo[1,5-a]pyridine-3-carbonitrile?

4-bromo-6-[[3-fluoro-1-[1-[(2-methylpropan-2-yl)oxy]ethenyl]azetidin-3-yl]methoxy]pyrazolo[1,5-a]pyridine-3-carbonitrile has a molecular weight of 423.29 g/mol, XLogP of 3.66, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromo-6-[[3-fluoro-1-[1-[(2-methylpropan-2-yl)oxy]ethenyl]azetidin-3-yl]methoxy]pyrazolo[1,5-a]pyridine-3-carbonitrile is sourced from PubChem (CID 163772006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).