[(2R)-1-(4-cyanopiperidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]azanide;2-(2,2,2-trifluoroethoxy)-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid

C21H26F3N6O4- — CID 158068026

About [(2R)-1-(4-cyanopiperidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]azanide;2-(2,2,2-trifluoroethoxy)-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid

[(2R)-1-(4-cyanopiperidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]azanide;2-(2,2,2-trifluoroethoxy)-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid (PubChem CID 158068026) has the molecular formula C21H26F3N6O4- and a molecular weight of 483.47 g/mol. Its IUPAC name is [(2R)-1-(4-cyanopiperidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]azanide;2-(2,2,2-trifluoroethoxy)-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid.

Molecular Properties

• Compound Name: [(2R)-1-(4-cyanopiperidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]azanide;2-(2,2,2-trifluoroethoxy)-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid
• PubChem CID: 158068026
• Molecular Formula: C21H26F3N6O4-
• Molecular Weight: 483.47 g/mol
• Exact Mass: 483.20
• IUPAC Name: [(2R)-1-(4-cyanopiperidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]azanide;2-(2,2,2-trifluoroethoxy)-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid
• SMILES: CC(C)(C)[C@@H]([NH-])C(=O)N1CCC(C#N)CC1.O=C(O)c1c[nH]c2ncc(OCC(F)(F)F)nc12
• InChI: InChI=1S/C12H20N3O.C9H6F3N3O3/c1-12(2,3)10(14)11(16)15-6-4-9(8-13)5-7-15;10-9(11,12)3-18-5-2-14-7-6(15-5)4(1-13-7)8(16)17/h9-10,14H,4-7H2,1-3H3;1-2H,3H2,(H,13,14)(H,16,17)/q-1;/t10-;/m0./s1
• InChIKey: FLLZHGSZCCOXSL-PPHPATTJSA-N
• XLogP: 3.81
• TPSA: 156.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	483.47
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(4-cyanopiperidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]azanide;2-(2,2,2-trifluoroethoxy)-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid?

The IUPAC name of [(2R)-1-(4-cyanopiperidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]azanide;2-(2,2,2-trifluoroethoxy)-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid (CID 158068026) is [(2R)-1-(4-cyanopiperidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]azanide;2-(2,2,2-trifluoroethoxy)-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid.

What is the SMILES notation for [(2R)-1-(4-cyanopiperidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]azanide;2-(2,2,2-trifluoroethoxy)-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid?

The canonical SMILES for [(2R)-1-(4-cyanopiperidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]azanide;2-(2,2,2-trifluoroethoxy)-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid is CC(C)(C)[C@@H]([NH-])C(=O)N1CCC(C#N)CC1.O=C(O)c1c[nH]c2ncc(OCC(F)(F)F)nc12.

What is the InChIKey of [(2R)-1-(4-cyanopiperidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]azanide;2-(2,2,2-trifluoroethoxy)-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid?

The InChIKey is FLLZHGSZCCOXSL-PPHPATTJSA-N. The full InChI is InChI=1S/C12H20N3O.C9H6F3N3O3/c1-12(2,3)10(14)11(16)15-6-4-9(8-13)5-7-15;10-9(11,12)3-18-5-2-14-7-6(15-5)4(1-13-7)8(16)17/h9-10,14H,4-7H2,1-3H3;1-2H,3H2,(H,13,14)(H,16,17)/q-1;/t10-;/m0./s1.

What are the key properties of [(2R)-1-(4-cyanopiperidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]azanide;2-(2,2,2-trifluoroethoxy)-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid?

[(2R)-1-(4-cyanopiperidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]azanide;2-(2,2,2-trifluoroethoxy)-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid has a molecular weight of 483.47 g/mol, XLogP of 3.81, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-(4-cyanopiperidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]azanide;2-(2,2,2-trifluoroethoxy)-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid is sourced from PubChem (CID 158068026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).