tert-butyl N-[(1S)-6-fluoro-1'-(8-iodo-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl)spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate

C23H26FIN6O2 — CID 155184941

IUPACtert-butyl N-[(1S)-6-fluoro-1'-(8-iodo-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl)spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1c2cc(F)ccc2CC12CCN(c1ncc(I)c3nncn13)CC2
InChIInChI=1S/C23H26FIN6O2/c1-22(2,3)33-21(32)28-18-16-10-15(24)5-4-14(16)11-23(18)6-8-30(9-7-23)20-26-12-17(25)19-29-27-13-31(19)20/h4-5,10,12-13,18H,6-9,11H2,1-3H3,(H,28,32)/t18-/m1/s1
InChIKeyUQZDKIJBTZUWTN-GOSISDBHSA-N
MW564.40 g/mol
LogP4.28
Rot. Bonds2

About tert-butyl N-[(1S)-6-fluoro-1'-(8-iodo-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl)spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate

tert-butyl N-[(1S)-6-fluoro-1'-(8-iodo-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl)spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate (PubChem CID 155184941) has the molecular formula C23H26FIN6O2 and a molecular weight of 564.40 g/mol. Its IUPAC name is tert-butyl N-[(1S)-6-fluoro-1'-(8-iodo-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl)spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-6-fluoro-1'-(8-iodo-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl)spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate
PubChem CID155184941
Molecular FormulaC23H26FIN6O2
Molecular Weight564.40 g/mol
Exact Mass564.11
IUPAC Nametert-butyl N-[(1S)-6-fluoro-1'-(8-iodo-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl)spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1c2cc(F)ccc2CC12CCN(c1ncc(I)c3nncn13)CC2
InChIInChI=1S/C23H26FIN6O2/c1-22(2,3)33-21(32)28-18-16-10-15(24)5-4-14(16)11-23(18)6-8-30(9-7-23)20-26-12-17(25)19-29-27-13-31(19)20/h4-5,10,12-13,18H,6-9,11H2,1-3H3,(H,28,32)/t18-/m1/s1
InChIKeyUQZDKIJBTZUWTN-GOSISDBHSA-N
XLogP4.28
TPSA84.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.40
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(1S)-6-fluoro-1'-(8-iodo-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl)spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-6-fluoro-1'-(8-iodo-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl)spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-6-fluoro-1'-(8-iodo-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl)spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate (CID 155184941) is tert-butyl N-[(1S)-6-fluoro-1'-(8-iodo-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl)spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-6-fluoro-1'-(8-iodo-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl)spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-6-fluoro-1'-(8-iodo-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl)spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate is CC(C)(C)OC(=O)N[C@@H]1c2cc(F)ccc2CC12CCN(c1ncc(I)c3nncn13)CC2.
What is the InChIKey of tert-butyl N-[(1S)-6-fluoro-1'-(8-iodo-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl)spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate?
The InChIKey is UQZDKIJBTZUWTN-GOSISDBHSA-N. The full InChI is InChI=1S/C23H26FIN6O2/c1-22(2,3)33-21(32)28-18-16-10-15(24)5-4-14(16)11-23(18)6-8-30(9-7-23)20-26-12-17(25)19-29-27-13-31(19)20/h4-5,10,12-13,18H,6-9,11H2,1-3H3,(H,28,32)/t18-/m1/s1.
What are the key properties of tert-butyl N-[(1S)-6-fluoro-1'-(8-iodo-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl)spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate?
tert-butyl N-[(1S)-6-fluoro-1'-(8-iodo-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl)spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate has a molecular weight of 564.40 g/mol, XLogP of 4.28, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-6-fluoro-1'-(8-iodo-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl)spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate is sourced from PubChem (CID 155184941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).