tert-butyl N-[(1R,2S,3S,5S)-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

C32H43Cl2FN8O4Si — CID 155673148

IUPACtert-butyl N-[(1R,2S,3S,5S)-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
SMILESCn1nc2ccc(-c3nn(COCC[Si](C)(C)C)c4nc(N5[C@H]6CC[C@@H]5[C@@H](F)[C@@H](NC(=O)OC(C)(C)C)C6)c(CO)nc34)c(Cl)c2c1Cl
InChIInChI=1S/C32H43Cl2FN8O4Si/c1-32(2,3)47-31(45)37-20-14-17-8-11-22(25(20)35)43(17)29-21(15-44)36-27-26(18-9-10-19-23(24(18)33)28(34)41(4)39-19)40-42(30(27)38-29)16-46-12-13-48(5,6)7/h9-10,17,20,22,25,44H,8,11-16H2,1-7H3,(H,37,45)/t17-,20-,22+,25-/m0/s1
InChIKeyNDSDYXYNAQGQRB-KSKIJWHLSA-N
MW721.74 g/mol
LogP6.46
Rot. Bonds9

About tert-butyl N-[(1R,2S,3S,5S)-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

tert-butyl N-[(1R,2S,3S,5S)-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 (PubChem CID 155673148) has the molecular formula C32H43Cl2FN8O4Si and a molecular weight of 721.74 g/mol. Its IUPAC name is tert-butyl N-[(1R,2S,3S,5S)-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.

Molecular Properties

Compound Nametert-butyl N-[(1R,2S,3S,5S)-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
PubChem CID155673148
Molecular FormulaC32H43Cl2FN8O4Si
Molecular Weight721.74 g/mol
Exact Mass720.25
IUPAC Nametert-butyl N-[(1R,2S,3S,5S)-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
SMILESCn1nc2ccc(-c3nn(COCC[Si](C)(C)C)c4nc(N5[C@H]6CC[C@@H]5[C@@H](F)[C@@H](NC(=O)OC(C)(C)C)C6)c(CO)nc34)c(Cl)c2c1Cl
InChIInChI=1S/C32H43Cl2FN8O4Si/c1-32(2,3)47-31(45)37-20-14-17-8-11-22(25(20)35)43(17)29-21(15-44)36-27-26(18-9-10-19-23(24(18)33)28(34)41(4)39-19)40-42(30(27)38-29)16-46-12-13-48(5,6)7/h9-10,17,20,22,25,44H,8,11-16H2,1-7H3,(H,37,45)/t17-,20-,22+,25-/m0/s1
InChIKeyNDSDYXYNAQGQRB-KSKIJWHLSA-N
XLogP6.46
TPSA132.45 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500721.74
LogP ≤ 56.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R,2S,3S,5S)-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?
The IUPAC name of tert-butyl N-[(1R,2S,3S,5S)-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 155673148) is tert-butyl N-[(1R,2S,3S,5S)-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.
What is the SMILES notation for tert-butyl N-[(1R,2S,3S,5S)-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?
The canonical SMILES for tert-butyl N-[(1R,2S,3S,5S)-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 is Cn1nc2ccc(-c3nn(COCC[Si](C)(C)C)c4nc(N5[C@H]6CC[C@@H]5[C@@H](F)[C@@H](NC(=O)OC(C)(C)C)C6)c(CO)nc34)c(Cl)c2c1Cl.
What is the InChIKey of tert-butyl N-[(1R,2S,3S,5S)-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?
The InChIKey is NDSDYXYNAQGQRB-KSKIJWHLSA-N. The full InChI is InChI=1S/C32H43Cl2FN8O4Si/c1-32(2,3)47-31(45)37-20-14-17-8-11-22(25(20)35)43(17)29-21(15-44)36-27-26(18-9-10-19-23(24(18)33)28(34)41(4)39-19)40-42(30(27)38-29)16-46-12-13-48(5,6)7/h9-10,17,20,22,25,44H,8,11-16H2,1-7H3,(H,37,45)/t17-,20-,22+,25-/m0/s1.
What are the key properties of tert-butyl N-[(1R,2S,3S,5S)-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?
tert-butyl N-[(1R,2S,3S,5S)-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 has a molecular weight of 721.74 g/mol, XLogP of 6.46, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R,2S,3S,5S)-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 is sourced from PubChem (CID 155673148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).