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

C27H28F6N6O3 — CID 162622581

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

1-[(2R)-2-amino-3,3-dimethylbutanoyl]piperidine-4-carbonitrile;2-[3,5-bis(trifluoromethyl)phenyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid (PubChem CID 162622581) has the molecular formula C27H28F6N6O3 and a molecular weight of 598.55 g/mol. Its IUPAC name is 1-[(2R)-2-amino-3,3-dimethylbutanoyl]piperidine-4-carbonitrile;2-[3,5-bis(trifluoromethyl)phenyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid.

Molecular Properties

• Compound Name: 1-[(2R)-2-amino-3,3-dimethylbutanoyl]piperidine-4-carbonitrile;2-[3,5-bis(trifluoromethyl)phenyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid
• PubChem CID: 162622581
• Molecular Formula: C27H28F6N6O3
• Molecular Weight: 598.55 g/mol
• Exact Mass: 598.21
• IUPAC Name: 1-[(2R)-2-amino-3,3-dimethylbutanoyl]piperidine-4-carbonitrile;2-[3,5-bis(trifluoromethyl)phenyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid
• SMILES: CC(C)(C)[C@@H](N)C(=O)N1CCC(C#N)CC1.O=C(O)c1c[nH]c2ncc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)nc12
• InChI: InChI=1S/C15H7F6N3O2.C12H21N3O/c16-14(17,18)7-1-6(2-8(3-7)15(19,20)21)10-5-23-12-11(24-10)9(4-22-12)13(25)26;1-12(2,3)10(14)11(16)15-6-4-9(8-13)5-7-15/h1-5H,(H,22,23)(H,25,26);9-10H,4-7,14H2,1-3H3/t;10-/m.0/s1
• InChIKey: SPNJDYDTPADUHQ-CICJTZRQSA-N
• XLogP: 5.48
• TPSA: 148.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.55
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-amino-3,3-dimethylbutanoyl]piperidine-4-carbonitrile;2-[3,5-bis(trifluoromethyl)phenyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid?

The IUPAC name of 1-[(2R)-2-amino-3,3-dimethylbutanoyl]piperidine-4-carbonitrile;2-[3,5-bis(trifluoromethyl)phenyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid (CID 162622581) is 1-[(2R)-2-amino-3,3-dimethylbutanoyl]piperidine-4-carbonitrile;2-[3,5-bis(trifluoromethyl)phenyl]-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-[3,5-bis(trifluoromethyl)phenyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid?

The canonical SMILES for 1-[(2R)-2-amino-3,3-dimethylbutanoyl]piperidine-4-carbonitrile;2-[3,5-bis(trifluoromethyl)phenyl]-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(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)nc12.

What is the InChIKey of 1-[(2R)-2-amino-3,3-dimethylbutanoyl]piperidine-4-carbonitrile;2-[3,5-bis(trifluoromethyl)phenyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid?

The InChIKey is SPNJDYDTPADUHQ-CICJTZRQSA-N. The full InChI is InChI=1S/C15H7F6N3O2.C12H21N3O/c16-14(17,18)7-1-6(2-8(3-7)15(19,20)21)10-5-23-12-11(24-10)9(4-22-12)13(25)26;1-12(2,3)10(14)11(16)15-6-4-9(8-13)5-7-15/h1-5H,(H,22,23)(H,25,26);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-[3,5-bis(trifluoromethyl)phenyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid?

1-[(2R)-2-amino-3,3-dimethylbutanoyl]piperidine-4-carbonitrile;2-[3,5-bis(trifluoromethyl)phenyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid has a molecular weight of 598.55 g/mol, XLogP of 5.48, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R)-2-amino-3,3-dimethylbutanoyl]piperidine-4-carbonitrile;2-[3,5-bis(trifluoromethyl)phenyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid is sourced from PubChem (CID 162622581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).