[(1S)-7-fluoro-1'-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamic acid

C24H26FIN6O3 — CID 139512149

About [(1S)-7-fluoro-1'-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamic acid

[(1S)-7-fluoro-1'-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamic acid (PubChem CID 139512149) has the molecular formula C24H26FIN6O3 and a molecular weight of 592.41 g/mol. Its IUPAC name is [(1S)-7-fluoro-1'-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamic acid.

Molecular Properties

• Compound Name: [(1S)-7-fluoro-1'-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamic acid
• PubChem CID: 139512149
• Molecular Formula: C24H26FIN6O3
• Molecular Weight: 592.41 g/mol
• Exact Mass: 592.11
• IUPAC Name: [(1S)-7-fluoro-1'-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamic acid
• SMILES: O=C(O)N[C@@H]1c2c(F)cccc2CC12CCN(c1cnc3c(I)nn(C4CCCCO4)c3n1)CC2
• InChI: InChI=1S/C24H26FIN6O3/c25-15-5-3-4-14-12-24(20(18(14)15)29-23(33)34)7-9-31(10-8-24)16-13-27-19-21(26)30-32(22(19)28-16)17-6-1-2-11-35-17/h3-5,13,17,20,29H,1-2,6-12H2,(H,33,34)/t17?,20-/m1/s1
• InChIKey: MEYVOTUJBIXFOH-UUSAFJCLSA-N
• XLogP: 4.42
• TPSA: 105.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	592.41
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S)-7-fluoro-1'-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamic acid?

The IUPAC name of [(1S)-7-fluoro-1'-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamic acid (CID 139512149) is [(1S)-7-fluoro-1'-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamic acid.

What is the SMILES notation for [(1S)-7-fluoro-1'-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamic acid?

The canonical SMILES for [(1S)-7-fluoro-1'-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamic acid is O=C(O)N[C@@H]1c2c(F)cccc2CC12CCN(c1cnc3c(I)nn(C4CCCCO4)c3n1)CC2.

What is the InChIKey of [(1S)-7-fluoro-1'-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamic acid?

The InChIKey is MEYVOTUJBIXFOH-UUSAFJCLSA-N. The full InChI is InChI=1S/C24H26FIN6O3/c25-15-5-3-4-14-12-24(20(18(14)15)29-23(33)34)7-9-31(10-8-24)16-13-27-19-21(26)30-32(22(19)28-16)17-6-1-2-11-35-17/h3-5,13,17,20,29H,1-2,6-12H2,(H,33,34)/t17?,20-/m1/s1.

What are the key properties of [(1S)-7-fluoro-1'-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamic acid?

[(1S)-7-fluoro-1'-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamic acid has a molecular weight of 592.41 g/mol, XLogP of 4.42, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-7-fluoro-1'-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamic acid is sourced from PubChem (CID 139512149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).