1-[(2R)-2-amino-2-cyclopropylacetyl]azetidine-3-carbonitrile;2-[2-methyl-1-(2,2,2-trifluoroethyl)imidazol-4-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid

C22H23F3N8O3 — CID 171930015

IUPAC1-[(2R)-2-amino-2-cyclopropylacetyl]azetidine-3-carbonitrile;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](N)C2CC2)C1
InChIInChI=1S/C13H10F3N5O2.C9H13N3O/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);6-8H,1-2,4-5,11H2/t;8-/m.1/s1
InChIKeyVWGGYRBZBUUCSB-NIFFTEIASA-N
MW504.47 g/mol
LogP2.10
Rot. Bonds5

About 1-[(2R)-2-amino-2-cyclopropylacetyl]azetidine-3-carbonitrile;2-[2-methyl-1-(2,2,2-trifluoroethyl)imidazol-4-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid

1-[(2R)-2-amino-2-cyclopropylacetyl]azetidine-3-carbonitrile;2-[2-methyl-1-(2,2,2-trifluoroethyl)imidazol-4-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid (PubChem CID 171930015) has the molecular formula C22H23F3N8O3 and a molecular weight of 504.47 g/mol. Its IUPAC name is 1-[(2R)-2-amino-2-cyclopropylacetyl]azetidine-3-carbonitrile;2-[2-methyl-1-(2,2,2-trifluoroethyl)imidazol-4-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid.

Molecular Properties

Compound Name1-[(2R)-2-amino-2-cyclopropylacetyl]azetidine-3-carbonitrile;2-[2-methyl-1-(2,2,2-trifluoroethyl)imidazol-4-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid
PubChem CID171930015
Molecular FormulaC22H23F3N8O3
Molecular Weight504.47 g/mol
Exact Mass504.18
IUPAC Name1-[(2R)-2-amino-2-cyclopropylacetyl]azetidine-3-carbonitrile;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](N)C2CC2)C1
InChIInChI=1S/C13H10F3N5O2.C9H13N3O/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);6-8H,1-2,4-5,11H2/t;8-/m.1/s1
InChIKeyVWGGYRBZBUUCSB-NIFFTEIASA-N
XLogP2.10
TPSA166.81 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.47
LogP ≤ 52.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-amino-2-cyclopropylacetyl]azetidine-3-carbonitrile;2-[2-methyl-1-(2,2,2-trifluoroethyl)imidazol-4-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid?
The IUPAC name of 1-[(2R)-2-amino-2-cyclopropylacetyl]azetidine-3-carbonitrile;2-[2-methyl-1-(2,2,2-trifluoroethyl)imidazol-4-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid (CID 171930015) is 1-[(2R)-2-amino-2-cyclopropylacetyl]azetidine-3-carbonitrile;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 1-[(2R)-2-amino-2-cyclopropylacetyl]azetidine-3-carbonitrile;2-[2-methyl-1-(2,2,2-trifluoroethyl)imidazol-4-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid?
The canonical SMILES for 1-[(2R)-2-amino-2-cyclopropylacetyl]azetidine-3-carbonitrile;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](N)C2CC2)C1.
What is the InChIKey of 1-[(2R)-2-amino-2-cyclopropylacetyl]azetidine-3-carbonitrile;2-[2-methyl-1-(2,2,2-trifluoroethyl)imidazol-4-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid?
The InChIKey is VWGGYRBZBUUCSB-NIFFTEIASA-N. The full InChI is InChI=1S/C13H10F3N5O2.C9H13N3O/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);6-8H,1-2,4-5,11H2/t;8-/m.1/s1.
What are the key properties of 1-[(2R)-2-amino-2-cyclopropylacetyl]azetidine-3-carbonitrile;2-[2-methyl-1-(2,2,2-trifluoroethyl)imidazol-4-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid?
1-[(2R)-2-amino-2-cyclopropylacetyl]azetidine-3-carbonitrile;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 504.47 g/mol, XLogP of 2.10, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-amino-2-cyclopropylacetyl]azetidine-3-carbonitrile;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 171930015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).