tert-butyl N-[(1S,2S,3S,5R)-2-fluoro-8-[5-(hydroxymethyl)-3-iodo-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-b]pyrazin-6-yl]-8-azabicyclo[3.2.1]octan-3-yl]carbamate

C24H38FIN6O4Si — CID 172800061

IUPACtert-butyl N-[(1S,2S,3S,5R)-2-fluoro-8-[5-(hydroxymethyl)-3-iodo-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-b]pyrazin-6-yl]-8-azabicyclo[3.2.1]octan-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1C[C@H]2CC[C@@H]([C@H]1F)N2c1nc2c(nc1CO)c(I)nn2COCC[Si](C)(C)C
InChIInChI=1S/C24H38FIN6O4Si/c1-24(2,3)36-23(34)28-15-11-14-7-8-17(18(15)25)32(14)21-16(12-33)27-19-20(26)30-31(22(19)29-21)13-35-9-10-37(4,5)6/h14-15,17-18,33H,7-13H2,1-6H3,(H,28,34)/t14-,15+,17+,18+/m1/s1
InChIKeyQSWUSASLAXLABS-FZCLSBEQSA-N
MW648.59 g/mol
LogP4.21
Rot. Bonds8

About tert-butyl N-[(1S,2S,3S,5R)-2-fluoro-8-[5-(hydroxymethyl)-3-iodo-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-b]pyrazin-6-yl]-8-azabicyclo[3.2.1]octan-3-yl]carbamate

tert-butyl N-[(1S,2S,3S,5R)-2-fluoro-8-[5-(hydroxymethyl)-3-iodo-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-b]pyrazin-6-yl]-8-azabicyclo[3.2.1]octan-3-yl]carbamate (PubChem CID 172800061) has the molecular formula C24H38FIN6O4Si and a molecular weight of 648.59 g/mol. Its IUPAC name is tert-butyl N-[(1S,2S,3S,5R)-2-fluoro-8-[5-(hydroxymethyl)-3-iodo-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-b]pyrazin-6-yl]-8-azabicyclo[3.2.1]octan-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S,2S,3S,5R)-2-fluoro-8-[5-(hydroxymethyl)-3-iodo-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-b]pyrazin-6-yl]-8-azabicyclo[3.2.1]octan-3-yl]carbamate
PubChem CID172800061
Molecular FormulaC24H38FIN6O4Si
Molecular Weight648.59 g/mol
Exact Mass648.18
IUPAC Nametert-butyl N-[(1S,2S,3S,5R)-2-fluoro-8-[5-(hydroxymethyl)-3-iodo-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-b]pyrazin-6-yl]-8-azabicyclo[3.2.1]octan-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1C[C@H]2CC[C@@H]([C@H]1F)N2c1nc2c(nc1CO)c(I)nn2COCC[Si](C)(C)C
InChIInChI=1S/C24H38FIN6O4Si/c1-24(2,3)36-23(34)28-15-11-14-7-8-17(18(15)25)32(14)21-16(12-33)27-19-20(26)30-31(22(19)29-21)13-35-9-10-37(4,5)6/h14-15,17-18,33H,7-13H2,1-6H3,(H,28,34)/t14-,15+,17+,18+/m1/s1
InChIKeyQSWUSASLAXLABS-FZCLSBEQSA-N
XLogP4.21
TPSA114.63 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500648.59
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[8-[5-(hydroxymethyl)-3-iodo-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-b]pyrazin-6-yl]-8-azabicyclo[3.2.1]octan-3-yl]carbamate
CID 175800265
tert-butyl N-[(1S,2S,3S,5R)-8-[3-(3-chloro-4-fluoro-2-methylindazol-5-yl)-5-(hydroxymethyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-b]pyrazin-6-yl]-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]carbamate
CID 156673987
tert-butyl N-[(1R,2S,3S,5S)-8-[7-(3,4-dichloro-2-methylindazol-5-yl)-2-(hydroxymethyl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-3-yl]-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]carbamate
CID 155673139
[6-[(1S,2S,3S,5R)-3-amino-2-fluoro-8-azabicyclo[3.2.1]octan-8-yl]-3-(3,4-dichloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-b]pyrazin-5-yl]methanol;tert-butyl N-[(1S,2S,3S,5R)-8-[3-(3,4-dichloro-2-methylindazol-5-yl)-5-(hydroxymethyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-b]pyrazin-6-yl]-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]carbamate
CID 158826715
tert-butyl N-[(1R,2R,4S)-7-[5-[3,4-dichloro-2-(fluoromethyl)indazol-5-yl]-3-methyl-4-oxo-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]-7-azabicyclo[2.2.1]heptan-2-yl]carbamate
CID 166027254
tert-butyl N-[(1R,2R,4S)-7-[5-(5-chloro-3-methoxyquinoxalin-6-yl)-3-methyl-4-oxo-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]-7-azabicyclo[2.2.1]heptan-2-yl]carbamate
CID 153396995
tert-butyl N-[(3R,4S)-3-fluoro-1-[3-iodo-5-methyl-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-yl]carbamate
CID 147815640
tert-butyl N-[(1R,3S)-3-[3-[(3-methylpyridazin-4-yl)amino]-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]cyclopentyl]carbamate
CID 171616920
tert-butyl N-[(1R,5S)-8-[7-(4-chloro-2-methylindazol-5-yl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-3-yl]-8-azabicyclo[3.2.1]octan-3-yl]carbamate
CID 156674008
tert-butyl N-[(1S)-1'-[3-(3,6-dihydro-2H-pyran-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-b]pyrazin-6-yl]-6-fluorospiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate
CID 170693486
tert-butyl N-[5-iodo-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]carbamate
CID 66851624
potassium;[6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-methyl-2H-pyrazolo[3,4-b]pyrazin-5-yl]methanol;tert-butyl N-[(1S)-1'-[5-(hydroxymethyl)-3-methyl-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;hydride;[3-iodo-6-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-5-yl]methyl acetate
CID 159325126

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S,2S,3S,5R)-2-fluoro-8-[5-(hydroxymethyl)-3-iodo-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-b]pyrazin-6-yl]-8-azabicyclo[3.2.1]octan-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(1S,2S,3S,5R)-2-fluoro-8-[5-(hydroxymethyl)-3-iodo-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-b]pyrazin-6-yl]-8-azabicyclo[3.2.1]octan-3-yl]carbamate (CID 172800061) is tert-butyl N-[(1S,2S,3S,5R)-2-fluoro-8-[5-(hydroxymethyl)-3-iodo-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-b]pyrazin-6-yl]-8-azabicyclo[3.2.1]octan-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S,2S,3S,5R)-2-fluoro-8-[5-(hydroxymethyl)-3-iodo-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-b]pyrazin-6-yl]-8-azabicyclo[3.2.1]octan-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(1S,2S,3S,5R)-2-fluoro-8-[5-(hydroxymethyl)-3-iodo-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-b]pyrazin-6-yl]-8-azabicyclo[3.2.1]octan-3-yl]carbamate is CC(C)(C)OC(=O)N[C@H]1C[C@H]2CC[C@@H]([C@H]1F)N2c1nc2c(nc1CO)c(I)nn2COCC[Si](C)(C)C.
What is the InChIKey of tert-butyl N-[(1S,2S,3S,5R)-2-fluoro-8-[5-(hydroxymethyl)-3-iodo-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-b]pyrazin-6-yl]-8-azabicyclo[3.2.1]octan-3-yl]carbamate?
The InChIKey is QSWUSASLAXLABS-FZCLSBEQSA-N. The full InChI is InChI=1S/C24H38FIN6O4Si/c1-24(2,3)36-23(34)28-15-11-14-7-8-17(18(15)25)32(14)21-16(12-33)27-19-20(26)30-31(22(19)29-21)13-35-9-10-37(4,5)6/h14-15,17-18,33H,7-13H2,1-6H3,(H,28,34)/t14-,15+,17+,18+/m1/s1.
What are the key properties of tert-butyl N-[(1S,2S,3S,5R)-2-fluoro-8-[5-(hydroxymethyl)-3-iodo-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-b]pyrazin-6-yl]-8-azabicyclo[3.2.1]octan-3-yl]carbamate?
tert-butyl N-[(1S,2S,3S,5R)-2-fluoro-8-[5-(hydroxymethyl)-3-iodo-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-b]pyrazin-6-yl]-8-azabicyclo[3.2.1]octan-3-yl]carbamate has a molecular weight of 648.59 g/mol, XLogP of 4.21, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S,2S,3S,5R)-2-fluoro-8-[5-(hydroxymethyl)-3-iodo-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-b]pyrazin-6-yl]-8-azabicyclo[3.2.1]octan-3-yl]carbamate is sourced from PubChem (CID 172800061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).