[1-[(1S)-1'-[5-bromo-3-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-1-(oxetan-2-yl)pyrazolo[4,5-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]-2-methylpropan-2-yl]carbamic acid

C34H39BrN8O3 — CID 175462954

About [1-[(1S)-1'-[5-bromo-3-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-1-(oxetan-2-yl)pyrazolo[4,5-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]-2-methylpropan-2-yl]carbamic acid

[1-[(1S)-1'-[5-bromo-3-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-1-(oxetan-2-yl)pyrazolo[4,5-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]-2-methylpropan-2-yl]carbamic acid (PubChem CID 175462954) has the molecular formula C34H39BrN8O3 and a molecular weight of 687.64 g/mol. Its IUPAC name is [1-[(1S)-1'-[5-bromo-3-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-1-(oxetan-2-yl)pyrazolo[4,5-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]-2-methylpropan-2-yl]carbamic acid.

Molecular Properties

• Compound Name: [1-[(1S)-1'-[5-bromo-3-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-1-(oxetan-2-yl)pyrazolo[4,5-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]-2-methylpropan-2-yl]carbamic acid
• PubChem CID: 175462954
• Molecular Formula: C34H39BrN8O3
• Molecular Weight: 687.64 g/mol
• Exact Mass: 686.23
• IUPAC Name: [1-[(1S)-1'-[5-bromo-3-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-1-(oxetan-2-yl)pyrazolo[4,5-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]-2-methylpropan-2-yl]carbamic acid
• SMILES: CC(C)(C[C@@H]1c2ccccc2CC12CCN(c1nc3c(nc1Br)c(N1CCCc4ncccc41)nn3C1CCO1)CC2)NC(=O)O
• InChI: InChI=1S/C34H39BrN8O3/c1-33(2,39-32(44)45)20-23-22-8-4-3-7-21(22)19-34(23)12-16-41(17-13-34)31-28(35)37-27-29(38-31)43(26-11-18-46-26)40-30(27)42-15-6-9-24-25(42)10-5-14-36-24/h3-5,7-8,10,14,23,26,39H,6,9,11-13,15-20H2,1-2H3,(H,44,45)/t23-,26?/m1/s1
• InChIKey: QHPZZUOMIFWHMK-GEPVFLLWSA-N
• XLogP: 6.35
• TPSA: 121.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	687.64
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [1-[(1S)-1'-[5-bromo-3-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-1-(oxetan-2-yl)pyrazolo[4,5-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]-2-methylpropan-2-yl]carbamic acid?

The IUPAC name of [1-[(1S)-1'-[5-bromo-3-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-1-(oxetan-2-yl)pyrazolo[4,5-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]-2-methylpropan-2-yl]carbamic acid (CID 175462954) is [1-[(1S)-1'-[5-bromo-3-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-1-(oxetan-2-yl)pyrazolo[4,5-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]-2-methylpropan-2-yl]carbamic acid.

What is the SMILES notation for [1-[(1S)-1'-[5-bromo-3-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-1-(oxetan-2-yl)pyrazolo[4,5-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]-2-methylpropan-2-yl]carbamic acid?

The canonical SMILES for [1-[(1S)-1'-[5-bromo-3-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-1-(oxetan-2-yl)pyrazolo[4,5-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]-2-methylpropan-2-yl]carbamic acid is CC(C)(C[C@@H]1c2ccccc2CC12CCN(c1nc3c(nc1Br)c(N1CCCc4ncccc41)nn3C1CCO1)CC2)NC(=O)O.

What is the InChIKey of [1-[(1S)-1'-[5-bromo-3-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-1-(oxetan-2-yl)pyrazolo[4,5-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]-2-methylpropan-2-yl]carbamic acid?

The InChIKey is QHPZZUOMIFWHMK-GEPVFLLWSA-N. The full InChI is InChI=1S/C34H39BrN8O3/c1-33(2,39-32(44)45)20-23-22-8-4-3-7-21(22)19-34(23)12-16-41(17-13-34)31-28(35)37-27-29(38-31)43(26-11-18-46-26)40-30(27)42-15-6-9-24-25(42)10-5-14-36-24/h3-5,7-8,10,14,23,26,39H,6,9,11-13,15-20H2,1-2H3,(H,44,45)/t23-,26?/m1/s1.

What are the key properties of [1-[(1S)-1'-[5-bromo-3-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-1-(oxetan-2-yl)pyrazolo[4,5-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]-2-methylpropan-2-yl]carbamic acid?

[1-[(1S)-1'-[5-bromo-3-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-1-(oxetan-2-yl)pyrazolo[4,5-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]-2-methylpropan-2-yl]carbamic acid has a molecular weight of 687.64 g/mol, XLogP of 6.35, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(1S)-1'-[5-bromo-3-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-1-(oxetan-2-yl)pyrazolo[4,5-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]-2-methylpropan-2-yl]carbamic acid is sourced from PubChem (CID 175462954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).