tert-butyl N-[2-[4-[5-bromo-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-3-yl]-3,6-dihydro-2H-pyridine-1-carbonyl]-5-(trifluoromethoxy)phenyl]carbamate

C30H37BrF3N5O5Si — CID 164921847

About tert-butyl N-[2-[4-[5-bromo-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-3-yl]-3,6-dihydro-2H-pyridine-1-carbonyl]-5-(trifluoromethoxy)phenyl]carbamate

tert-butyl N-[2-[4-[5-bromo-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-3-yl]-3,6-dihydro-2H-pyridine-1-carbonyl]-5-(trifluoromethoxy)phenyl]carbamate (PubChem CID 164921847) has the molecular formula C30H37BrF3N5O5Si and a molecular weight of 712.64 g/mol. Its IUPAC name is tert-butyl N-[2-[4-[5-bromo-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-3-yl]-3,6-dihydro-2H-pyridine-1-carbonyl]-5-(trifluoromethoxy)phenyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[4-[5-bromo-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-3-yl]-3,6-dihydro-2H-pyridine-1-carbonyl]-5-(trifluoromethoxy)phenyl]carbamate
• PubChem CID: 164921847
• Molecular Formula: C30H37BrF3N5O5Si
• Molecular Weight: 712.64 g/mol
• Exact Mass: 711.17
• IUPAC Name: tert-butyl N-[2-[4-[5-bromo-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-3-yl]-3,6-dihydro-2H-pyridine-1-carbonyl]-5-(trifluoromethoxy)phenyl]carbamate
• SMILES: CC(C)(C)OC(=O)Nc1cc(OC(F)(F)F)ccc1C(=O)N1CC=C(c2nn(COCC[Si](C)(C)C)c3ncc(Br)cc23)CC1
• InChI: InChI=1S/C30H37BrF3N5O5Si/c1-29(2,3)44-28(41)36-24-16-21(43-30(32,33)34)7-8-22(24)27(40)38-11-9-19(10-12-38)25-23-15-20(31)17-35-26(23)39(37-25)18-42-13-14-45(4,5)6/h7-9,15-17H,10-14,18H2,1-6H3,(H,36,41)
• InChIKey: QGEUNGALFKMGBI-UHFFFAOYSA-N
• XLogP: 7.68
• TPSA: 107.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	712.64
LogP ≤ 5	7.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[4-[5-bromo-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-3-yl]-3,6-dihydro-2H-pyridine-1-carbonyl]-5-(trifluoromethoxy)phenyl]carbamate?

The IUPAC name of tert-butyl N-[2-[4-[5-bromo-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-3-yl]-3,6-dihydro-2H-pyridine-1-carbonyl]-5-(trifluoromethoxy)phenyl]carbamate (CID 164921847) is tert-butyl N-[2-[4-[5-bromo-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-3-yl]-3,6-dihydro-2H-pyridine-1-carbonyl]-5-(trifluoromethoxy)phenyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[4-[5-bromo-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-3-yl]-3,6-dihydro-2H-pyridine-1-carbonyl]-5-(trifluoromethoxy)phenyl]carbamate?

The canonical SMILES for tert-butyl N-[2-[4-[5-bromo-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-3-yl]-3,6-dihydro-2H-pyridine-1-carbonyl]-5-(trifluoromethoxy)phenyl]carbamate is CC(C)(C)OC(=O)Nc1cc(OC(F)(F)F)ccc1C(=O)N1CC=C(c2nn(COCC[Si](C)(C)C)c3ncc(Br)cc23)CC1.

What is the InChIKey of tert-butyl N-[2-[4-[5-bromo-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-3-yl]-3,6-dihydro-2H-pyridine-1-carbonyl]-5-(trifluoromethoxy)phenyl]carbamate?

The InChIKey is QGEUNGALFKMGBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37BrF3N5O5Si/c1-29(2,3)44-28(41)36-24-16-21(43-30(32,33)34)7-8-22(24)27(40)38-11-9-19(10-12-38)25-23-15-20(31)17-35-26(23)39(37-25)18-42-13-14-45(4,5)6/h7-9,15-17H,10-14,18H2,1-6H3,(H,36,41).

What are the key properties of tert-butyl N-[2-[4-[5-bromo-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-3-yl]-3,6-dihydro-2H-pyridine-1-carbonyl]-5-(trifluoromethoxy)phenyl]carbamate?

tert-butyl N-[2-[4-[5-bromo-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-3-yl]-3,6-dihydro-2H-pyridine-1-carbonyl]-5-(trifluoromethoxy)phenyl]carbamate has a molecular weight of 712.64 g/mol, XLogP of 7.68, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[4-[5-bromo-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-3-yl]-3,6-dihydro-2H-pyridine-1-carbonyl]-5-(trifluoromethoxy)phenyl]carbamate is sourced from PubChem (CID 164921847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).