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

C24H28F3N8O3- — CID 162119994

IUPAC[(2R)-1-(4-cyanopiperidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]azanide;2-[1-(2,2,2-trifluoroethyl)imidazol-4-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid
SMILESCC(C)(C)[C@@H]([NH-])C(=O)N1CCC(C#N)CC1.O=C(O)c1c[nH]c2ncc(-c3cn(CC(F)(F)F)cn3)nc12
InChIInChI=1S/C12H8F3N5O2.C12H20N3O/c13-12(14,15)4-20-3-8(18-5-20)7-2-17-10-9(19-7)6(1-16-10)11(21)22;1-12(2,3)10(14)11(16)15-6-4-9(8-13)5-7-15/h1-3,5H,4H2,(H,16,17)(H,21,22);9-10,14H,4-7H2,1-3H3/q;-1/t;10-/m.0/s1
InChIKeyZHGXNLCPUOUKKJ-CICJTZRQSA-N
MW533.54 g/mol
LogP4.30
Rot. Bonds4

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

[(2R)-1-(4-cyanopiperidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]azanide;2-[1-(2,2,2-trifluoroethyl)imidazol-4-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid (PubChem CID 162119994) has the molecular formula C24H28F3N8O3- and a molecular weight of 533.54 g/mol. Its IUPAC name is [(2R)-1-(4-cyanopiperidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]azanide;2-[1-(2,2,2-trifluoroethyl)imidazol-4-yl]-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-[1-(2,2,2-trifluoroethyl)imidazol-4-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid
PubChem CID162119994
Molecular FormulaC24H28F3N8O3-
Molecular Weight533.54 g/mol
Exact Mass533.22
IUPAC Name[(2R)-1-(4-cyanopiperidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]azanide;2-[1-(2,2,2-trifluoroethyl)imidazol-4-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid
SMILESCC(C)(C)[C@@H]([NH-])C(=O)N1CCC(C#N)CC1.O=C(O)c1c[nH]c2ncc(-c3cn(CC(F)(F)F)cn3)nc12
InChIInChI=1S/C12H8F3N5O2.C12H20N3O/c13-12(14,15)4-20-3-8(18-5-20)7-2-17-10-9(19-7)6(1-16-10)11(21)22;1-12(2,3)10(14)11(16)15-6-4-9(8-13)5-7-15/h1-3,5H,4H2,(H,16,17)(H,21,22);9-10,14H,4-7H2,1-3H3/q;-1/t;10-/m.0/s1
InChIKeyZHGXNLCPUOUKKJ-CICJTZRQSA-N
XLogP4.30
TPSA164.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.54
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(4-cyanopiperidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]azanide;2-[1-(2,2,2-trifluoroethyl)imidazol-4-yl]-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-[1-(2,2,2-trifluoroethyl)imidazol-4-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid (CID 162119994) is [(2R)-1-(4-cyanopiperidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]azanide;2-[1-(2,2,2-trifluoroethyl)imidazol-4-yl]-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-[1-(2,2,2-trifluoroethyl)imidazol-4-yl]-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-[1-(2,2,2-trifluoroethyl)imidazol-4-yl]-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(-c3cn(CC(F)(F)F)cn3)nc12.
What is the InChIKey of [(2R)-1-(4-cyanopiperidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]azanide;2-[1-(2,2,2-trifluoroethyl)imidazol-4-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid?
The InChIKey is ZHGXNLCPUOUKKJ-CICJTZRQSA-N. The full InChI is InChI=1S/C12H8F3N5O2.C12H20N3O/c13-12(14,15)4-20-3-8(18-5-20)7-2-17-10-9(19-7)6(1-16-10)11(21)22;1-12(2,3)10(14)11(16)15-6-4-9(8-13)5-7-15/h1-3,5H,4H2,(H,16,17)(H,21,22);9-10,14H,4-7H2,1-3H3/q;-1/t;10-/m.0/s1.
What are the key properties of [(2R)-1-(4-cyanopiperidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]azanide;2-[1-(2,2,2-trifluoroethyl)imidazol-4-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid?
[(2R)-1-(4-cyanopiperidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]azanide;2-[1-(2,2,2-trifluoroethyl)imidazol-4-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid has a molecular weight of 533.54 g/mol, XLogP of 4.30, 4 rotatable bonds, 2 hydrogen bond donors, and 7 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-[1-(2,2,2-trifluoroethyl)imidazol-4-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid is sourced from PubChem (CID 162119994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).