tert-butyl N-[(1S)-1'-(5-bromo-3-cyano-2H-pyrazolo[3,4-b]pyrazin-6-yl)spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate

C24H26BrN7O2 — CID 155774127

About tert-butyl N-[(1S)-1'-(5-bromo-3-cyano-2H-pyrazolo[3,4-b]pyrazin-6-yl)spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate

tert-butyl N-[(1S)-1'-(5-bromo-3-cyano-2H-pyrazolo[3,4-b]pyrazin-6-yl)spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate (PubChem CID 155774127) has the molecular formula C24H26BrN7O2 and a molecular weight of 524.42 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1'-(5-bromo-3-cyano-2H-pyrazolo[3,4-b]pyrazin-6-yl)spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(1S)-1'-(5-bromo-3-cyano-2H-pyrazolo[3,4-b]pyrazin-6-yl)spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate
• PubChem CID: 155774127
• Molecular Formula: C24H26BrN7O2
• Molecular Weight: 524.42 g/mol
• Exact Mass: 523.13
• IUPAC Name: tert-butyl N-[(1S)-1'-(5-bromo-3-cyano-2H-pyrazolo[3,4-b]pyrazin-6-yl)spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate
• SMILES: CC(C)(C)OC(=O)N[C@@H]1c2ccccc2CC12CCN(c1nc3n[nH]c(C#N)c3nc1Br)CC2
• InChI: InChI=1S/C24H26BrN7O2/c1-23(2,3)34-22(33)28-18-15-7-5-4-6-14(15)12-24(18)8-10-32(11-9-24)21-19(25)27-17-16(13-26)30-31-20(17)29-21/h4-7,18H,8-12H2,1-3H3,(H,28,33)(H,29,30,31)/t18-/m1/s1
• InChIKey: BMECSSKPDGEMQR-GOSISDBHSA-N
• XLogP: 4.40
• TPSA: 119.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.42
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-1'-(5-bromo-3-cyano-2H-pyrazolo[3,4-b]pyrazin-6-yl)spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate?

The IUPAC name of tert-butyl N-[(1S)-1'-(5-bromo-3-cyano-2H-pyrazolo[3,4-b]pyrazin-6-yl)spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate (CID 155774127) is tert-butyl N-[(1S)-1'-(5-bromo-3-cyano-2H-pyrazolo[3,4-b]pyrazin-6-yl)spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(1S)-1'-(5-bromo-3-cyano-2H-pyrazolo[3,4-b]pyrazin-6-yl)spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate?

The canonical SMILES for tert-butyl N-[(1S)-1'-(5-bromo-3-cyano-2H-pyrazolo[3,4-b]pyrazin-6-yl)spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate is CC(C)(C)OC(=O)N[C@@H]1c2ccccc2CC12CCN(c1nc3n[nH]c(C#N)c3nc1Br)CC2.

What is the InChIKey of tert-butyl N-[(1S)-1'-(5-bromo-3-cyano-2H-pyrazolo[3,4-b]pyrazin-6-yl)spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate?

The InChIKey is BMECSSKPDGEMQR-GOSISDBHSA-N. The full InChI is InChI=1S/C24H26BrN7O2/c1-23(2,3)34-22(33)28-18-15-7-5-4-6-14(15)12-24(18)8-10-32(11-9-24)21-19(25)27-17-16(13-26)30-31-20(17)29-21/h4-7,18H,8-12H2,1-3H3,(H,28,33)(H,29,30,31)/t18-/m1/s1.

What are the key properties of tert-butyl N-[(1S)-1'-(5-bromo-3-cyano-2H-pyrazolo[3,4-b]pyrazin-6-yl)spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate?

tert-butyl N-[(1S)-1'-(5-bromo-3-cyano-2H-pyrazolo[3,4-b]pyrazin-6-yl)spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate has a molecular weight of 524.42 g/mol, XLogP of 4.40, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(1S)-1'-(5-bromo-3-cyano-2H-pyrazolo[3,4-b]pyrazin-6-yl)spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate is sourced from PubChem (CID 155774127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).