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

C24H29F3N8O3 — CID 171927246

IUPAC1-[(2R)-2-amino-3,3-dimethylbutanoyl]piperidine-4-carbonitrile;2-[1-(2,2,2-trifluoroethyl)imidazol-4-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid
SMILESCC(C)(C)[C@@H](N)C(=O)N1CCC(C#N)CC1.O=C(O)c1c[nH]c2ncc(-c3cn(CC(F)(F)F)cn3)nc12
InChIInChI=1S/C12H8F3N5O2.C12H21N3O/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);9-10H,4-7,14H2,1-3H3/t;10-/m.0/s1
InChIKeyGIVRFZVKKWGYFQ-CICJTZRQSA-N
MW534.54 g/mol
LogP3.20
Rot. Bonds4

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

1-[(2R)-2-amino-3,3-dimethylbutanoyl]piperidine-4-carbonitrile;2-[1-(2,2,2-trifluoroethyl)imidazol-4-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid (PubChem CID 171927246) has the molecular formula C24H29F3N8O3 and a molecular weight of 534.54 g/mol. Its IUPAC name is 1-[(2R)-2-amino-3,3-dimethylbutanoyl]piperidine-4-carbonitrile;2-[1-(2,2,2-trifluoroethyl)imidazol-4-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid.

Molecular Properties

Compound Name1-[(2R)-2-amino-3,3-dimethylbutanoyl]piperidine-4-carbonitrile;2-[1-(2,2,2-trifluoroethyl)imidazol-4-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid
PubChem CID171927246
Molecular FormulaC24H29F3N8O3
Molecular Weight534.54 g/mol
Exact Mass534.23
IUPAC Name1-[(2R)-2-amino-3,3-dimethylbutanoyl]piperidine-4-carbonitrile;2-[1-(2,2,2-trifluoroethyl)imidazol-4-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid
SMILESCC(C)(C)[C@@H](N)C(=O)N1CCC(C#N)CC1.O=C(O)c1c[nH]c2ncc(-c3cn(CC(F)(F)F)cn3)nc12
InChIInChI=1S/C12H8F3N5O2.C12H21N3O/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);9-10H,4-7,14H2,1-3H3/t;10-/m.0/s1
InChIKeyGIVRFZVKKWGYFQ-CICJTZRQSA-N
XLogP3.20
TPSA166.81 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.54
LogP ≤ 53.20
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-3,3-dimethylbutanoyl]piperidine-4-carbonitrile;2-[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-3,3-dimethylbutanoyl]piperidine-4-carbonitrile;2-[1-(2,2,2-trifluoroethyl)imidazol-4-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid (CID 171927246) is 1-[(2R)-2-amino-3,3-dimethylbutanoyl]piperidine-4-carbonitrile;2-[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-3,3-dimethylbutanoyl]piperidine-4-carbonitrile;2-[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-3,3-dimethylbutanoyl]piperidine-4-carbonitrile;2-[1-(2,2,2-trifluoroethyl)imidazol-4-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid is CC(C)(C)[C@@H](N)C(=O)N1CCC(C#N)CC1.O=C(O)c1c[nH]c2ncc(-c3cn(CC(F)(F)F)cn3)nc12.
What is the InChIKey of 1-[(2R)-2-amino-3,3-dimethylbutanoyl]piperidine-4-carbonitrile;2-[1-(2,2,2-trifluoroethyl)imidazol-4-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid?
The InChIKey is GIVRFZVKKWGYFQ-CICJTZRQSA-N. The full InChI is InChI=1S/C12H8F3N5O2.C12H21N3O/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);9-10H,4-7,14H2,1-3H3/t;10-/m.0/s1.
What are the key properties of 1-[(2R)-2-amino-3,3-dimethylbutanoyl]piperidine-4-carbonitrile;2-[1-(2,2,2-trifluoroethyl)imidazol-4-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid?
1-[(2R)-2-amino-3,3-dimethylbutanoyl]piperidine-4-carbonitrile;2-[1-(2,2,2-trifluoroethyl)imidazol-4-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid has a molecular weight of 534.54 g/mol, XLogP of 3.20, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-amino-3,3-dimethylbutanoyl]piperidine-4-carbonitrile;2-[1-(2,2,2-trifluoroethyl)imidazol-4-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid is sourced from PubChem (CID 171927246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).