N-tert-butyl-2-[1-[3-(3-cyanoazetidin-1-yl)propyl]-5-(difluoromethoxy)indazol-3-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide

C32H42F2N8O3Si — CID 71279508

IUPACN-tert-butyl-2-[1-[3-(3-cyanoazetidin-1-yl)propyl]-5-(difluoromethoxy)indazol-3-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide
SMILESCC(C)(C)NC(=O)c1cn(COCC[Si](C)(C)C)c2ncc(-c3nn(CCCN4CC(C#N)C4)c4ccc(OC(F)F)cc34)nc12
InChIInChI=1S/C32H42F2N8O3Si/c1-32(2,3)38-30(43)24-19-41(20-44-12-13-46(4,5)6)29-28(24)37-25(16-36-29)27-23-14-22(45-31(33)34)8-9-26(23)42(39-27)11-7-10-40-17-21(15-35)18-40/h8-9,14,16,19,21,31H,7,10-13,17-18,20H2,1-6H3,(H,38,43)
InChIKeyZONPVUIPLUYBMR-UHFFFAOYSA-N
MW652.82 g/mol
LogP5.74
Rot. Bonds13

About N-tert-butyl-2-[1-[3-(3-cyanoazetidin-1-yl)propyl]-5-(difluoromethoxy)indazol-3-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide

N-tert-butyl-2-[1-[3-(3-cyanoazetidin-1-yl)propyl]-5-(difluoromethoxy)indazol-3-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide (PubChem CID 71279508) has the molecular formula C32H42F2N8O3Si and a molecular weight of 652.82 g/mol. Its IUPAC name is N-tert-butyl-2-[1-[3-(3-cyanoazetidin-1-yl)propyl]-5-(difluoromethoxy)indazol-3-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-2-[1-[3-(3-cyanoazetidin-1-yl)propyl]-5-(difluoromethoxy)indazol-3-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide
PubChem CID71279508
Molecular FormulaC32H42F2N8O3Si
Molecular Weight652.82 g/mol
Exact Mass652.31
IUPAC NameN-tert-butyl-2-[1-[3-(3-cyanoazetidin-1-yl)propyl]-5-(difluoromethoxy)indazol-3-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide
SMILESCC(C)(C)NC(=O)c1cn(COCC[Si](C)(C)C)c2ncc(-c3nn(CCCN4CC(C#N)C4)c4ccc(OC(F)F)cc34)nc12
InChIInChI=1S/C32H42F2N8O3Si/c1-32(2,3)38-30(43)24-19-41(20-44-12-13-46(4,5)6)29-28(24)37-25(16-36-29)27-23-14-22(45-31(33)34)8-9-26(23)42(39-27)11-7-10-40-17-21(15-35)18-40/h8-9,14,16,19,21,31H,7,10-13,17-18,20H2,1-6H3,(H,38,43)
InChIKeyZONPVUIPLUYBMR-UHFFFAOYSA-N
XLogP5.74
TPSA123.12 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.82
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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 N-tert-butyl-2-[1-[3-(3-cyanoazetidin-1-yl)propyl]-5-(difluoromethoxy)indazol-3-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide?
The IUPAC name of N-tert-butyl-2-[1-[3-(3-cyanoazetidin-1-yl)propyl]-5-(difluoromethoxy)indazol-3-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide (CID 71279508) is N-tert-butyl-2-[1-[3-(3-cyanoazetidin-1-yl)propyl]-5-(difluoromethoxy)indazol-3-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide.
What is the SMILES notation for N-tert-butyl-2-[1-[3-(3-cyanoazetidin-1-yl)propyl]-5-(difluoromethoxy)indazol-3-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide?
The canonical SMILES for N-tert-butyl-2-[1-[3-(3-cyanoazetidin-1-yl)propyl]-5-(difluoromethoxy)indazol-3-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide is CC(C)(C)NC(=O)c1cn(COCC[Si](C)(C)C)c2ncc(-c3nn(CCCN4CC(C#N)C4)c4ccc(OC(F)F)cc34)nc12.
What is the InChIKey of N-tert-butyl-2-[1-[3-(3-cyanoazetidin-1-yl)propyl]-5-(difluoromethoxy)indazol-3-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide?
The InChIKey is ZONPVUIPLUYBMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42F2N8O3Si/c1-32(2,3)38-30(43)24-19-41(20-44-12-13-46(4,5)6)29-28(24)37-25(16-36-29)27-23-14-22(45-31(33)34)8-9-26(23)42(39-27)11-7-10-40-17-21(15-35)18-40/h8-9,14,16,19,21,31H,7,10-13,17-18,20H2,1-6H3,(H,38,43).
What are the key properties of N-tert-butyl-2-[1-[3-(3-cyanoazetidin-1-yl)propyl]-5-(difluoromethoxy)indazol-3-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide?
N-tert-butyl-2-[1-[3-(3-cyanoazetidin-1-yl)propyl]-5-(difluoromethoxy)indazol-3-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide has a molecular weight of 652.82 g/mol, XLogP of 5.74, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[1-[3-(3-cyanoazetidin-1-yl)propyl]-5-(difluoromethoxy)indazol-3-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide is sourced from PubChem (CID 71279508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).