[(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]carbamic acid

C24H26FIN6O3 — CID 139512398

IUPAC[(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]carbamic acid
SMILESO=C(O)N[C@@H]1c2cc(F)ccc2CC12CCN(c1cnc3c(I)nn(C4CCCCO4)c3n1)CC2
InChIInChI=1S/C24H26FIN6O3/c25-15-5-4-14-12-24(20(16(14)11-15)29-23(33)34)6-8-31(9-7-24)17-13-27-19-21(26)30-32(22(19)28-17)18-3-1-2-10-35-18/h4-5,11,13,18,20,29H,1-3,6-10,12H2,(H,33,34)/t18?,20-/m1/s1
InChIKeyUXHQWWSZTJHKCJ-ROPPNANJSA-N
MW592.41 g/mol
LogP4.42
Rot. Bonds3

About [(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]carbamic acid

[(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]carbamic acid (PubChem CID 139512398) has the molecular formula C24H26FIN6O3 and a molecular weight of 592.41 g/mol. Its IUPAC name is [(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]carbamic acid.

Molecular Properties

Compound Name[(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]carbamic acid
PubChem CID139512398
Molecular FormulaC24H26FIN6O3
Molecular Weight592.41 g/mol
Exact Mass592.11
IUPAC Name[(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]carbamic acid
SMILESO=C(O)N[C@@H]1c2cc(F)ccc2CC12CCN(c1cnc3c(I)nn(C4CCCCO4)c3n1)CC2
InChIInChI=1S/C24H26FIN6O3/c25-15-5-4-14-12-24(20(16(14)11-15)29-23(33)34)6-8-31(9-7-24)17-13-27-19-21(26)30-32(22(19)28-17)18-3-1-2-10-35-18/h4-5,11,13,18,20,29H,1-3,6-10,12H2,(H,33,34)/t18?,20-/m1/s1
InChIKeyUXHQWWSZTJHKCJ-ROPPNANJSA-N
XLogP4.42
TPSA105.40 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.41
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(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]carbamic acid?
The IUPAC name of [(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]carbamic acid (CID 139512398) is [(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]carbamic acid.
What is the SMILES notation for [(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]carbamic acid?
The canonical SMILES for [(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]carbamic acid is O=C(O)N[C@@H]1c2cc(F)ccc2CC12CCN(c1cnc3c(I)nn(C4CCCCO4)c3n1)CC2.
What is the InChIKey of [(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]carbamic acid?
The InChIKey is UXHQWWSZTJHKCJ-ROPPNANJSA-N. The full InChI is InChI=1S/C24H26FIN6O3/c25-15-5-4-14-12-24(20(16(14)11-15)29-23(33)34)6-8-31(9-7-24)17-13-27-19-21(26)30-32(22(19)28-17)18-3-1-2-10-35-18/h4-5,11,13,18,20,29H,1-3,6-10,12H2,(H,33,34)/t18?,20-/m1/s1.
What are the key properties of [(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]carbamic acid?
[(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]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)-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]carbamic acid is sourced from PubChem (CID 139512398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).