tert-butyl 2-[6-chloro-3-[7-[[(2R)-1-(3-cyanoazetidin-1-yl)-1-oxopropan-2-yl]carbamoyl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]indazol-1-yl]acetate

C33H41ClN8O5Si — CID 71279425

About tert-butyl 2-[6-chloro-3-[7-[[(2R)-1-(3-cyanoazetidin-1-yl)-1-oxopropan-2-yl]carbamoyl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]indazol-1-yl]acetate

tert-butyl 2-[6-chloro-3-[7-[[(2R)-1-(3-cyanoazetidin-1-yl)-1-oxopropan-2-yl]carbamoyl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]indazol-1-yl]acetate (PubChem CID 71279425) has the molecular formula C33H41ClN8O5Si and a molecular weight of 693.28 g/mol. Its IUPAC name is tert-butyl 2-[6-chloro-3-[7-[[(2R)-1-(3-cyanoazetidin-1-yl)-1-oxopropan-2-yl]carbamoyl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]indazol-1-yl]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[6-chloro-3-[7-[[(2R)-1-(3-cyanoazetidin-1-yl)-1-oxopropan-2-yl]carbamoyl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]indazol-1-yl]acetate
• PubChem CID: 71279425
• Molecular Formula: C33H41ClN8O5Si
• Molecular Weight: 693.28 g/mol
• Exact Mass: 692.27
• IUPAC Name: tert-butyl 2-[6-chloro-3-[7-[[(2R)-1-(3-cyanoazetidin-1-yl)-1-oxopropan-2-yl]carbamoyl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]indazol-1-yl]acetate
• SMILES: C[C@@H](NC(=O)c1cn(COCC[Si](C)(C)C)c2ncc(-c3nn(CC(=O)OC(C)(C)C)c4cc(Cl)ccc34)nc12)C(=O)N1CC(C#N)C1
• InChI: InChI=1S/C33H41ClN8O5Si/c1-20(32(45)40-15-21(13-35)16-40)37-31(44)24-17-41(19-46-10-11-48(5,6)7)30-29(24)38-25(14-36-30)28-23-9-8-22(34)12-26(23)42(39-28)18-27(43)47-33(2,3)4/h8-9,12,14,17,20-21H,10-11,15-16,18-19H2,1-7H3,(H,37,44)/t20-/m1/s1
• InChIKey: YAAMLBBOFRXQKD-HXUWFJFHSA-N
• XLogP: 4.86
• TPSA: 157.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	693.28
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

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 2-[6-chloro-3-[7-[[(2R)-1-(3-cyanoazetidin-1-yl)-1-oxopropan-2-yl]carbamoyl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]indazol-1-yl]acetate?

The IUPAC name of tert-butyl 2-[6-chloro-3-[7-[[(2R)-1-(3-cyanoazetidin-1-yl)-1-oxopropan-2-yl]carbamoyl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]indazol-1-yl]acetate (CID 71279425) is tert-butyl 2-[6-chloro-3-[7-[[(2R)-1-(3-cyanoazetidin-1-yl)-1-oxopropan-2-yl]carbamoyl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]indazol-1-yl]acetate.

What is the SMILES notation for tert-butyl 2-[6-chloro-3-[7-[[(2R)-1-(3-cyanoazetidin-1-yl)-1-oxopropan-2-yl]carbamoyl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]indazol-1-yl]acetate?

The canonical SMILES for tert-butyl 2-[6-chloro-3-[7-[[(2R)-1-(3-cyanoazetidin-1-yl)-1-oxopropan-2-yl]carbamoyl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]indazol-1-yl]acetate is C[C@@H](NC(=O)c1cn(COCC[Si](C)(C)C)c2ncc(-c3nn(CC(=O)OC(C)(C)C)c4cc(Cl)ccc34)nc12)C(=O)N1CC(C#N)C1.

What is the InChIKey of tert-butyl 2-[6-chloro-3-[7-[[(2R)-1-(3-cyanoazetidin-1-yl)-1-oxopropan-2-yl]carbamoyl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]indazol-1-yl]acetate?

The InChIKey is YAAMLBBOFRXQKD-HXUWFJFHSA-N. The full InChI is InChI=1S/C33H41ClN8O5Si/c1-20(32(45)40-15-21(13-35)16-40)37-31(44)24-17-41(19-46-10-11-48(5,6)7)30-29(24)38-25(14-36-30)28-23-9-8-22(34)12-26(23)42(39-28)18-27(43)47-33(2,3)4/h8-9,12,14,17,20-21H,10-11,15-16,18-19H2,1-7H3,(H,37,44)/t20-/m1/s1.

What are the key properties of tert-butyl 2-[6-chloro-3-[7-[[(2R)-1-(3-cyanoazetidin-1-yl)-1-oxopropan-2-yl]carbamoyl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]indazol-1-yl]acetate?

tert-butyl 2-[6-chloro-3-[7-[[(2R)-1-(3-cyanoazetidin-1-yl)-1-oxopropan-2-yl]carbamoyl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]indazol-1-yl]acetate has a molecular weight of 693.28 g/mol, XLogP of 4.86, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[6-chloro-3-[7-[[(2R)-1-(3-cyanoazetidin-1-yl)-1-oxopropan-2-yl]carbamoyl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]indazol-1-yl]acetate is sourced from PubChem (CID 71279425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).