tert-butyl N-[1-[3-bromo-6-[5-pyridin-3-yl-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-c]pyridin-3-yl]-2-pyridinyl]piperidin-3-yl]carbamate

C32H42BrN7O3Si — CID 71253804

IUPACtert-butyl N-[1-[3-bromo-6-[5-pyridin-3-yl-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-c]pyridin-3-yl]-2-pyridinyl]piperidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCCN(c2nc(-c3nn(COCC[Si](C)(C)C)c4cnc(-c5cccnc5)cc34)ccc2Br)C1
InChIInChI=1S/C32H42BrN7O3Si/c1-32(2,3)43-31(41)36-23-10-8-14-39(20-23)30-25(33)11-12-26(37-30)29-24-17-27(22-9-7-13-34-18-22)35-19-28(24)40(38-29)21-42-15-16-44(4,5)6/h7,9,11-13,17-19,23H,8,10,14-16,20-21H2,1-6H3,(H,36,41)
InChIKeyWKJKMDWBLQCBLH-UHFFFAOYSA-N
MW680.72 g/mol
LogP7.12
Rot. Bonds9

About tert-butyl N-[1-[3-bromo-6-[5-pyridin-3-yl-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-c]pyridin-3-yl]-2-pyridinyl]piperidin-3-yl]carbamate

tert-butyl N-[1-[3-bromo-6-[5-pyridin-3-yl-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-c]pyridin-3-yl]-2-pyridinyl]piperidin-3-yl]carbamate (PubChem CID 71253804) has the molecular formula C32H42BrN7O3Si and a molecular weight of 680.72 g/mol. Its IUPAC name is tert-butyl N-[1-[3-bromo-6-[5-pyridin-3-yl-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-c]pyridin-3-yl]-2-pyridinyl]piperidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[3-bromo-6-[5-pyridin-3-yl-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-c]pyridin-3-yl]-2-pyridinyl]piperidin-3-yl]carbamate
PubChem CID71253804
Molecular FormulaC32H42BrN7O3Si
Molecular Weight680.72 g/mol
Exact Mass679.23
IUPAC Nametert-butyl N-[1-[3-bromo-6-[5-pyridin-3-yl-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-c]pyridin-3-yl]-2-pyridinyl]piperidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCCN(c2nc(-c3nn(COCC[Si](C)(C)C)c4cnc(-c5cccnc5)cc34)ccc2Br)C1
InChIInChI=1S/C32H42BrN7O3Si/c1-32(2,3)43-31(41)36-23-10-8-14-39(20-23)30-25(33)11-12-26(37-30)29-24-17-27(22-9-7-13-34-18-22)35-19-28(24)40(38-29)21-42-15-16-44(4,5)6/h7,9,11-13,17-19,23H,8,10,14-16,20-21H2,1-6H3,(H,36,41)
InChIKeyWKJKMDWBLQCBLH-UHFFFAOYSA-N
XLogP7.12
TPSA107.29 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.72
LogP ≤ 57.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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-[1-[3-bromo-6-[5-pyridin-3-yl-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-c]pyridin-3-yl]-2-pyridinyl]piperidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[3-bromo-6-[5-pyridin-3-yl-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-c]pyridin-3-yl]-2-pyridinyl]piperidin-3-yl]carbamate (CID 71253804) is tert-butyl N-[1-[3-bromo-6-[5-pyridin-3-yl-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-c]pyridin-3-yl]-2-pyridinyl]piperidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[3-bromo-6-[5-pyridin-3-yl-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-c]pyridin-3-yl]-2-pyridinyl]piperidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[3-bromo-6-[5-pyridin-3-yl-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-c]pyridin-3-yl]-2-pyridinyl]piperidin-3-yl]carbamate is CC(C)(C)OC(=O)NC1CCCN(c2nc(-c3nn(COCC[Si](C)(C)C)c4cnc(-c5cccnc5)cc34)ccc2Br)C1.
What is the InChIKey of tert-butyl N-[1-[3-bromo-6-[5-pyridin-3-yl-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-c]pyridin-3-yl]-2-pyridinyl]piperidin-3-yl]carbamate?
The InChIKey is WKJKMDWBLQCBLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42BrN7O3Si/c1-32(2,3)43-31(41)36-23-10-8-14-39(20-23)30-25(33)11-12-26(37-30)29-24-17-27(22-9-7-13-34-18-22)35-19-28(24)40(38-29)21-42-15-16-44(4,5)6/h7,9,11-13,17-19,23H,8,10,14-16,20-21H2,1-6H3,(H,36,41).
What are the key properties of tert-butyl N-[1-[3-bromo-6-[5-pyridin-3-yl-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-c]pyridin-3-yl]-2-pyridinyl]piperidin-3-yl]carbamate?
tert-butyl N-[1-[3-bromo-6-[5-pyridin-3-yl-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-c]pyridin-3-yl]-2-pyridinyl]piperidin-3-yl]carbamate has a molecular weight of 680.72 g/mol, XLogP of 7.12, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[3-bromo-6-[5-pyridin-3-yl-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-c]pyridin-3-yl]-2-pyridinyl]piperidin-3-yl]carbamate is sourced from PubChem (CID 71253804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).