tert-butyl N-[(1S)-4-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 139512240

IUPACtert-butyl N-[(1S)-4-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
SMILESCC(C)(C)OC(=O)N[C@@H]1c2cccc(F)c2CC12CCN(c1cnc3c(I)nn(C4CCCCO4)c3n1)CC2
InChIInChI=1S/C28H34FIN6O3/c1-27(2,3)39-26(37)33-23-17-7-6-8-19(29)18(17)15-28(23)10-12-35(13-11-28)20-16-31-22-24(30)34-36(25(22)32-20)21-9-4-5-14-38-21/h6-8,16,21,23H,4-5,9-15H2,1-3H3,(H,33,37)/t21?,23-/m1/s1
InChIKeyVCMOEEZZYCNBFJ-JFGZAKSSSA-N
MW648.52 g/mol
LogP5.68
Rot. Bonds3

About tert-butyl N-[(1S)-4-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)-4-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 139512240) has the molecular formula C28H34FIN6O3 and a molecular weight of 648.52 g/mol. Its IUPAC name is tert-butyl N-[(1S)-4-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 Nametert-butyl N-[(1S)-4-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 CID139512240
Molecular FormulaC28H34FIN6O3
Molecular Weight648.52 g/mol
Exact Mass648.17
IUPAC Nametert-butyl N-[(1S)-4-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
SMILESCC(C)(C)OC(=O)N[C@@H]1c2cccc(F)c2CC12CCN(c1cnc3c(I)nn(C4CCCCO4)c3n1)CC2
InChIInChI=1S/C28H34FIN6O3/c1-27(2,3)39-26(37)33-23-17-7-6-8-19(29)18(17)15-28(23)10-12-35(13-11-28)20-16-31-22-24(30)34-36(25(22)32-20)21-9-4-5-14-38-21/h6-8,16,21,23H,4-5,9-15H2,1-3H3,(H,33,37)/t21?,23-/m1/s1
InChIKeyVCMOEEZZYCNBFJ-JFGZAKSSSA-N
XLogP5.68
TPSA94.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.52
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-4-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)-4-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 139512240) is tert-butyl N-[(1S)-4-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)-4-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)-4-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]1c2cccc(F)c2CC12CCN(c1cnc3c(I)nn(C4CCCCO4)c3n1)CC2.
What is the InChIKey of tert-butyl N-[(1S)-4-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 VCMOEEZZYCNBFJ-JFGZAKSSSA-N. The full InChI is InChI=1S/C28H34FIN6O3/c1-27(2,3)39-26(37)33-23-17-7-6-8-19(29)18(17)15-28(23)10-12-35(13-11-28)20-16-31-22-24(30)34-36(25(22)32-20)21-9-4-5-14-38-21/h6-8,16,21,23H,4-5,9-15H2,1-3H3,(H,33,37)/t21?,23-/m1/s1.
What are the key properties of tert-butyl N-[(1S)-4-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)-4-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)-4-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 139512240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).