tert-butyl 3-bromo-7-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]piperidin-1-yl]-5-(trifluoromethyl)pyrazolo[4,5-b]pyridine-1-carboxylate

C22H28BrF3N4O5 — CID 163361219

About tert-butyl 3-bromo-7-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]piperidin-1-yl]-5-(trifluoromethyl)pyrazolo[4,5-b]pyridine-1-carboxylate

tert-butyl 3-bromo-7-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]piperidin-1-yl]-5-(trifluoromethyl)pyrazolo[4,5-b]pyridine-1-carboxylate (PubChem CID 163361219) has the molecular formula C22H28BrF3N4O5 and a molecular weight of 565.39 g/mol. Its IUPAC name is tert-butyl 3-bromo-7-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]piperidin-1-yl]-5-(trifluoromethyl)pyrazolo[4,5-b]pyridine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-bromo-7-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]piperidin-1-yl]-5-(trifluoromethyl)pyrazolo[4,5-b]pyridine-1-carboxylate
• PubChem CID: 163361219
• Molecular Formula: C22H28BrF3N4O5
• Molecular Weight: 565.39 g/mol
• Exact Mass: 564.12
• IUPAC Name: tert-butyl 3-bromo-7-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]piperidin-1-yl]-5-(trifluoromethyl)pyrazolo[4,5-b]pyridine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)OC1CCN(c2cc(C(F)(F)F)nc3c(Br)nn(C(=O)OC(C)(C)C)c23)CC1
• InChI: InChI=1S/C22H28BrF3N4O5/c1-20(2,3)34-18(31)30-16-13(11-14(22(24,25)26)27-15(16)17(23)28-30)29-9-7-12(8-10-29)33-19(32)35-21(4,5)6/h11-12H,7-10H2,1-6H3
• InChIKey: RIUBPWPYEFKCLU-UHFFFAOYSA-N
• XLogP: 5.92
• TPSA: 95.78 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 2
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.39
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-bromo-7-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]piperidin-1-yl]-5-(trifluoromethyl)pyrazolo[4,5-b]pyridine-1-carboxylate?

The IUPAC name of tert-butyl 3-bromo-7-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]piperidin-1-yl]-5-(trifluoromethyl)pyrazolo[4,5-b]pyridine-1-carboxylate (CID 163361219) is tert-butyl 3-bromo-7-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]piperidin-1-yl]-5-(trifluoromethyl)pyrazolo[4,5-b]pyridine-1-carboxylate.

What is the SMILES notation for tert-butyl 3-bromo-7-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]piperidin-1-yl]-5-(trifluoromethyl)pyrazolo[4,5-b]pyridine-1-carboxylate?

The canonical SMILES for tert-butyl 3-bromo-7-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]piperidin-1-yl]-5-(trifluoromethyl)pyrazolo[4,5-b]pyridine-1-carboxylate is CC(C)(C)OC(=O)OC1CCN(c2cc(C(F)(F)F)nc3c(Br)nn(C(=O)OC(C)(C)C)c23)CC1.

What is the InChIKey of tert-butyl 3-bromo-7-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]piperidin-1-yl]-5-(trifluoromethyl)pyrazolo[4,5-b]pyridine-1-carboxylate?

The InChIKey is RIUBPWPYEFKCLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28BrF3N4O5/c1-20(2,3)34-18(31)30-16-13(11-14(22(24,25)26)27-15(16)17(23)28-30)29-9-7-12(8-10-29)33-19(32)35-21(4,5)6/h11-12H,7-10H2,1-6H3.

What are the key properties of tert-butyl 3-bromo-7-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]piperidin-1-yl]-5-(trifluoromethyl)pyrazolo[4,5-b]pyridine-1-carboxylate?

tert-butyl 3-bromo-7-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]piperidin-1-yl]-5-(trifluoromethyl)pyrazolo[4,5-b]pyridine-1-carboxylate has a molecular weight of 565.39 g/mol, XLogP of 5.92, 2 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-bromo-7-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]piperidin-1-yl]-5-(trifluoromethyl)pyrazolo[4,5-b]pyridine-1-carboxylate is sourced from PubChem (CID 163361219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).