[(1R)-2-(3-cyanoazetidin-1-yl)-1-cyclopropyl-2-oxoethyl]azanide;2-[2-methyl-1-(2,2,2-trifluoroethyl)imidazol-4-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid

C22H22F3N8O3- — CID 162212926

IUPAC[(1R)-2-(3-cyanoazetidin-1-yl)-1-cyclopropyl-2-oxoethyl]azanide;2-[2-methyl-1-(2,2,2-trifluoroethyl)imidazol-4-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid
SMILESCc1nc(-c2cnc3[nH]cc(C(=O)O)c3n2)cn1CC(F)(F)F.N#CC1CN(C(=O)[C@H]([NH-])C2CC2)C1
InChIInChI=1S/C13H10F3N5O2.C9H12N3O/c1-6-19-9(4-21(6)5-13(14,15)16)8-3-18-11-10(20-8)7(2-17-11)12(22)23;10-3-6-4-12(5-6)9(13)8(11)7-1-2-7/h2-4H,5H2,1H3,(H,17,18)(H,22,23);6-8,11H,1-2,4-5H2/q;-1/t;8-/m.1/s1
InChIKeyZTCABSVILSYAEH-NIFFTEIASA-N
MW503.47 g/mol
LogP3.19
Rot. Bonds5

About [(1R)-2-(3-cyanoazetidin-1-yl)-1-cyclopropyl-2-oxoethyl]azanide;2-[2-methyl-1-(2,2,2-trifluoroethyl)imidazol-4-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid

[(1R)-2-(3-cyanoazetidin-1-yl)-1-cyclopropyl-2-oxoethyl]azanide;2-[2-methyl-1-(2,2,2-trifluoroethyl)imidazol-4-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid (PubChem CID 162212926) has the molecular formula C22H22F3N8O3- and a molecular weight of 503.47 g/mol. Its IUPAC name is [(1R)-2-(3-cyanoazetidin-1-yl)-1-cyclopropyl-2-oxoethyl]azanide;2-[2-methyl-1-(2,2,2-trifluoroethyl)imidazol-4-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid.

Molecular Properties

Compound Name[(1R)-2-(3-cyanoazetidin-1-yl)-1-cyclopropyl-2-oxoethyl]azanide;2-[2-methyl-1-(2,2,2-trifluoroethyl)imidazol-4-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid
PubChem CID162212926
Molecular FormulaC22H22F3N8O3-
Molecular Weight503.47 g/mol
Exact Mass503.18
IUPAC Name[(1R)-2-(3-cyanoazetidin-1-yl)-1-cyclopropyl-2-oxoethyl]azanide;2-[2-methyl-1-(2,2,2-trifluoroethyl)imidazol-4-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid
SMILESCc1nc(-c2cnc3[nH]cc(C(=O)O)c3n2)cn1CC(F)(F)F.N#CC1CN(C(=O)[C@H]([NH-])C2CC2)C1
InChIInChI=1S/C13H10F3N5O2.C9H12N3O/c1-6-19-9(4-21(6)5-13(14,15)16)8-3-18-11-10(20-8)7(2-17-11)12(22)23;10-3-6-4-12(5-6)9(13)8(11)7-1-2-7/h2-4H,5H2,1H3,(H,17,18)(H,22,23);6-8,11H,1-2,4-5H2/q;-1/t;8-/m.1/s1
InChIKeyZTCABSVILSYAEH-NIFFTEIASA-N
XLogP3.19
TPSA164.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.47
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(1R)-2-(3-cyanoazetidin-1-yl)-1-cyclopropyl-2-oxoethyl]azanide;2-[2-methyl-1-(2,2,2-trifluoroethyl)imidazol-4-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid?
The IUPAC name of [(1R)-2-(3-cyanoazetidin-1-yl)-1-cyclopropyl-2-oxoethyl]azanide;2-[2-methyl-1-(2,2,2-trifluoroethyl)imidazol-4-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid (CID 162212926) is [(1R)-2-(3-cyanoazetidin-1-yl)-1-cyclopropyl-2-oxoethyl]azanide;2-[2-methyl-1-(2,2,2-trifluoroethyl)imidazol-4-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid.
What is the SMILES notation for [(1R)-2-(3-cyanoazetidin-1-yl)-1-cyclopropyl-2-oxoethyl]azanide;2-[2-methyl-1-(2,2,2-trifluoroethyl)imidazol-4-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid?
The canonical SMILES for [(1R)-2-(3-cyanoazetidin-1-yl)-1-cyclopropyl-2-oxoethyl]azanide;2-[2-methyl-1-(2,2,2-trifluoroethyl)imidazol-4-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid is Cc1nc(-c2cnc3[nH]cc(C(=O)O)c3n2)cn1CC(F)(F)F.N#CC1CN(C(=O)[C@H]([NH-])C2CC2)C1.
What is the InChIKey of [(1R)-2-(3-cyanoazetidin-1-yl)-1-cyclopropyl-2-oxoethyl]azanide;2-[2-methyl-1-(2,2,2-trifluoroethyl)imidazol-4-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid?
The InChIKey is ZTCABSVILSYAEH-NIFFTEIASA-N. The full InChI is InChI=1S/C13H10F3N5O2.C9H12N3O/c1-6-19-9(4-21(6)5-13(14,15)16)8-3-18-11-10(20-8)7(2-17-11)12(22)23;10-3-6-4-12(5-6)9(13)8(11)7-1-2-7/h2-4H,5H2,1H3,(H,17,18)(H,22,23);6-8,11H,1-2,4-5H2/q;-1/t;8-/m.1/s1.
What are the key properties of [(1R)-2-(3-cyanoazetidin-1-yl)-1-cyclopropyl-2-oxoethyl]azanide;2-[2-methyl-1-(2,2,2-trifluoroethyl)imidazol-4-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid?
[(1R)-2-(3-cyanoazetidin-1-yl)-1-cyclopropyl-2-oxoethyl]azanide;2-[2-methyl-1-(2,2,2-trifluoroethyl)imidazol-4-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid has a molecular weight of 503.47 g/mol, XLogP of 3.19, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2-(3-cyanoazetidin-1-yl)-1-cyclopropyl-2-oxoethyl]azanide;2-[2-methyl-1-(2,2,2-trifluoroethyl)imidazol-4-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid is sourced from PubChem (CID 162212926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).