tert-butyl 4-[4-[[4-[(8-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)amino]pyrazol-1-yl]methyl]triazol-1-yl]piperidine-1-carboxylate

C22H27BrN10O2 — CID 134362994

About tert-butyl 4-[4-[[4-[(8-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)amino]pyrazol-1-yl]methyl]triazol-1-yl]piperidine-1-carboxylate

tert-butyl 4-[4-[[4-[(8-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)amino]pyrazol-1-yl]methyl]triazol-1-yl]piperidine-1-carboxylate (PubChem CID 134362994) has the molecular formula C22H27BrN10O2 and a molecular weight of 543.43 g/mol. Its IUPAC name is tert-butyl 4-[4-[[4-[(8-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)amino]pyrazol-1-yl]methyl]triazol-1-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[4-[[4-[(8-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)amino]pyrazol-1-yl]methyl]triazol-1-yl]piperidine-1-carboxylate
• PubChem CID: 134362994
• Molecular Formula: C22H27BrN10O2
• Molecular Weight: 543.43 g/mol
• Exact Mass: 542.15
• IUPAC Name: tert-butyl 4-[4-[[4-[(8-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)amino]pyrazol-1-yl]methyl]triazol-1-yl]piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC(n2cc(Cn3cc(Nc4nc5c(Br)cccn5n4)cn3)nn2)CC1
• InChI: InChI=1S/C22H27BrN10O2/c1-22(2,3)35-21(34)30-9-6-17(7-10-30)33-14-16(27-29-33)13-31-12-15(11-24-31)25-20-26-19-18(23)5-4-8-32(19)28-20/h4-5,8,11-12,14,17H,6-7,9-10,13H2,1-3H3,(H,25,28)
• InChIKey: CUKLEOUWXKYAPH-UHFFFAOYSA-N
• XLogP: 3.64
• TPSA: 120.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.43
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[[4-[(8-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)amino]pyrazol-1-yl]methyl]triazol-1-yl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[4-[[4-[(8-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)amino]pyrazol-1-yl]methyl]triazol-1-yl]piperidine-1-carboxylate (CID 134362994) is tert-butyl 4-[4-[[4-[(8-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)amino]pyrazol-1-yl]methyl]triazol-1-yl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[4-[[4-[(8-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)amino]pyrazol-1-yl]methyl]triazol-1-yl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[4-[[4-[(8-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)amino]pyrazol-1-yl]methyl]triazol-1-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(n2cc(Cn3cc(Nc4nc5c(Br)cccn5n4)cn3)nn2)CC1.

What is the InChIKey of tert-butyl 4-[4-[[4-[(8-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)amino]pyrazol-1-yl]methyl]triazol-1-yl]piperidine-1-carboxylate?

The InChIKey is CUKLEOUWXKYAPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27BrN10O2/c1-22(2,3)35-21(34)30-9-6-17(7-10-30)33-14-16(27-29-33)13-31-12-15(11-24-31)25-20-26-19-18(23)5-4-8-32(19)28-20/h4-5,8,11-12,14,17H,6-7,9-10,13H2,1-3H3,(H,25,28).

What are the key properties of tert-butyl 4-[4-[[4-[(8-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)amino]pyrazol-1-yl]methyl]triazol-1-yl]piperidine-1-carboxylate?

tert-butyl 4-[4-[[4-[(8-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)amino]pyrazol-1-yl]methyl]triazol-1-yl]piperidine-1-carboxylate has a molecular weight of 543.43 g/mol, XLogP of 3.64, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[4-[[4-[(8-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)amino]pyrazol-1-yl]methyl]triazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 134362994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).