N-[(1R)-2-(3-cyanoazetidin-1-yl)-1-cyclopropyl-2-oxoethyl]-2-[4-(trifluoromethyl)phenyl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide

C29H33F3N6O3Si — CID 67386409

About N-[(1R)-2-(3-cyanoazetidin-1-yl)-1-cyclopropyl-2-oxoethyl]-2-[4-(trifluoromethyl)phenyl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide

N-[(1R)-2-(3-cyanoazetidin-1-yl)-1-cyclopropyl-2-oxoethyl]-2-[4-(trifluoromethyl)phenyl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide (PubChem CID 67386409) has the molecular formula C29H33F3N6O3Si and a molecular weight of 598.70 g/mol. Its IUPAC name is N-[(1R)-2-(3-cyanoazetidin-1-yl)-1-cyclopropyl-2-oxoethyl]-2-[4-(trifluoromethyl)phenyl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide.

Molecular Properties

• Compound Name: N-[(1R)-2-(3-cyanoazetidin-1-yl)-1-cyclopropyl-2-oxoethyl]-2-[4-(trifluoromethyl)phenyl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide
• PubChem CID: 67386409
• Molecular Formula: C29H33F3N6O3Si
• Molecular Weight: 598.70 g/mol
• Exact Mass: 598.23
• IUPAC Name: N-[(1R)-2-(3-cyanoazetidin-1-yl)-1-cyclopropyl-2-oxoethyl]-2-[4-(trifluoromethyl)phenyl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide
• SMILES: C[Si](C)(C)CCOCn1cc(C(=O)N[C@@H](C(=O)N2CC(C#N)C2)C2CC2)c2nc(-c3ccc(C(F)(F)F)cc3)cnc21
• InChI: InChI=1S/C29H33F3N6O3Si/c1-42(2,3)11-10-41-17-38-16-22(27(39)36-24(20-4-5-20)28(40)37-14-18(12-33)15-37)25-26(38)34-13-23(35-25)19-6-8-21(9-7-19)29(30,31)32/h6-9,13,16,18,20,24H,4-5,10-11,14-15,17H2,1-3H3,(H,36,39)/t24-/m1/s1
• InChIKey: MWKFUUMKNPPVAT-XMMPIXPASA-N
• XLogP: 4.92
• TPSA: 113.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	598.70
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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 N-[(1R)-2-(3-cyanoazetidin-1-yl)-1-cyclopropyl-2-oxoethyl]-2-[4-(trifluoromethyl)phenyl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide?

The IUPAC name of N-[(1R)-2-(3-cyanoazetidin-1-yl)-1-cyclopropyl-2-oxoethyl]-2-[4-(trifluoromethyl)phenyl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide (CID 67386409) is N-[(1R)-2-(3-cyanoazetidin-1-yl)-1-cyclopropyl-2-oxoethyl]-2-[4-(trifluoromethyl)phenyl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide.

What is the SMILES notation for N-[(1R)-2-(3-cyanoazetidin-1-yl)-1-cyclopropyl-2-oxoethyl]-2-[4-(trifluoromethyl)phenyl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide?

The canonical SMILES for N-[(1R)-2-(3-cyanoazetidin-1-yl)-1-cyclopropyl-2-oxoethyl]-2-[4-(trifluoromethyl)phenyl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide is C[Si](C)(C)CCOCn1cc(C(=O)N[C@@H](C(=O)N2CC(C#N)C2)C2CC2)c2nc(-c3ccc(C(F)(F)F)cc3)cnc21.

What is the InChIKey of N-[(1R)-2-(3-cyanoazetidin-1-yl)-1-cyclopropyl-2-oxoethyl]-2-[4-(trifluoromethyl)phenyl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide?

The InChIKey is MWKFUUMKNPPVAT-XMMPIXPASA-N. The full InChI is InChI=1S/C29H33F3N6O3Si/c1-42(2,3)11-10-41-17-38-16-22(27(39)36-24(20-4-5-20)28(40)37-14-18(12-33)15-37)25-26(38)34-13-23(35-25)19-6-8-21(9-7-19)29(30,31)32/h6-9,13,16,18,20,24H,4-5,10-11,14-15,17H2,1-3H3,(H,36,39)/t24-/m1/s1.

What are the key properties of N-[(1R)-2-(3-cyanoazetidin-1-yl)-1-cyclopropyl-2-oxoethyl]-2-[4-(trifluoromethyl)phenyl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide?

N-[(1R)-2-(3-cyanoazetidin-1-yl)-1-cyclopropyl-2-oxoethyl]-2-[4-(trifluoromethyl)phenyl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide has a molecular weight of 598.70 g/mol, XLogP of 4.92, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-2-(3-cyanoazetidin-1-yl)-1-cyclopropyl-2-oxoethyl]-2-[4-(trifluoromethyl)phenyl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide is sourced from PubChem (CID 67386409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).