tert-butyl N-[(1S)-6-fluoro-1'-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate

C28H34FIN6O3 — CID 155774110

About tert-butyl N-[(1S)-6-fluoro-1'-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate

tert-butyl N-[(1S)-6-fluoro-1'-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate (PubChem CID 155774110) has the molecular formula C28H34FIN6O3 and a molecular weight of 648.52 g/mol. Its IUPAC name is tert-butyl N-[(1S)-6-fluoro-1'-[3-iodo-1-(oxan-2-yl)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)-6-fluoro-1'-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate
• PubChem CID: 155774110
• Molecular Formula: C28H34FIN6O3
• Molecular Weight: 648.52 g/mol
• Exact Mass: 648.17
• IUPAC Name: tert-butyl N-[(1S)-6-fluoro-1'-[3-iodo-1-(oxan-2-yl)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]1c2cc(F)ccc2CC12CCN(c1cnc3c(I)nn(C4CCCCO4)c3n1)CC2
• InChI: InChI=1S/C28H34FIN6O3/c1-27(2,3)39-26(37)33-23-19-14-18(29)8-7-17(19)15-28(23)9-11-35(12-10-28)20-16-31-22-24(30)34-36(25(22)32-20)21-6-4-5-13-38-21/h7-8,14,16,21,23H,4-6,9-13,15H2,1-3H3,(H,33,37)/t21?,23-/m1/s1
• InChIKey: QATCKAUKOWXEQH-JFGZAKSSSA-N
• XLogP: 5.68
• TPSA: 94.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.52
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-6-fluoro-1'-[3-iodo-1-(oxan-2-yl)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)-6-fluoro-1'-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate (CID 155774110) is tert-butyl N-[(1S)-6-fluoro-1'-[3-iodo-1-(oxan-2-yl)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)-6-fluoro-1'-[3-iodo-1-(oxan-2-yl)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)-6-fluoro-1'-[3-iodo-1-(oxan-2-yl)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]1c2cc(F)ccc2CC12CCN(c1cnc3c(I)nn(C4CCCCO4)c3n1)CC2.

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

The InChIKey is QATCKAUKOWXEQH-JFGZAKSSSA-N. The full InChI is InChI=1S/C28H34FIN6O3/c1-27(2,3)39-26(37)33-23-19-14-18(29)8-7-17(19)15-28(23)9-11-35(12-10-28)20-16-31-22-24(30)34-36(25(22)32-20)21-6-4-5-13-38-21/h7-8,14,16,21,23H,4-6,9-13,15H2,1-3H3,(H,33,37)/t21?,23-/m1/s1.

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

tert-butyl N-[(1S)-6-fluoro-1'-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate has a molecular weight of 648.52 g/mol, XLogP of 5.68, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(1S)-6-fluoro-1'-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate is sourced from PubChem (CID 155774110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).