[(1R)-2-(3-fluoroanilino)-2-oxo-1-phenylethyl] 3-amino-6-(1-piperidin-4-ylpyrazol-4-yl)pyrazine-2-carboxylate;hydrochloride

C27H27ClFN7O3 — CID 163222018

About [(1R)-2-(3-fluoroanilino)-2-oxo-1-phenylethyl] 3-amino-6-(1-piperidin-4-ylpyrazol-4-yl)pyrazine-2-carboxylate;hydrochloride

[(1R)-2-(3-fluoroanilino)-2-oxo-1-phenylethyl] 3-amino-6-(1-piperidin-4-ylpyrazol-4-yl)pyrazine-2-carboxylate;hydrochloride (PubChem CID 163222018) has the molecular formula C27H27ClFN7O3 and a molecular weight of 552.01 g/mol. Its IUPAC name is [(1R)-2-(3-fluoroanilino)-2-oxo-1-phenylethyl] 3-amino-6-(1-piperidin-4-ylpyrazol-4-yl)pyrazine-2-carboxylate;hydrochloride.

Molecular Properties

• Compound Name: [(1R)-2-(3-fluoroanilino)-2-oxo-1-phenylethyl] 3-amino-6-(1-piperidin-4-ylpyrazol-4-yl)pyrazine-2-carboxylate;hydrochloride
• PubChem CID: 163222018
• Molecular Formula: C27H27ClFN7O3
• Molecular Weight: 552.01 g/mol
• Exact Mass: 551.18
• IUPAC Name: [(1R)-2-(3-fluoroanilino)-2-oxo-1-phenylethyl] 3-amino-6-(1-piperidin-4-ylpyrazol-4-yl)pyrazine-2-carboxylate;hydrochloride
• SMILES: Cl.Nc1ncc(-c2cnn(C3CCNCC3)c2)nc1C(=O)O[C@@H](C(=O)Nc1cccc(F)c1)c1ccccc1
• InChI: InChI=1S/C27H26FN7O3.ClH/c28-19-7-4-8-20(13-19)33-26(36)24(17-5-2-1-3-6-17)38-27(37)23-25(29)31-15-22(34-23)18-14-32-35(16-18)21-9-11-30-12-10-21;/h1-8,13-16,21,24,30H,9-12H2,(H2,29,31)(H,33,36);1H/t24-;/m1./s1
• InChIKey: WQLYNMCJUKVCIF-GJFSDDNBSA-N
• XLogP: 3.94
• TPSA: 137.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.01
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [(1R)-2-(3-fluoroanilino)-2-oxo-1-phenylethyl] 3-amino-6-(1-piperidin-4-ylpyrazol-4-yl)pyrazine-2-carboxylate;hydrochloride?

The IUPAC name of [(1R)-2-(3-fluoroanilino)-2-oxo-1-phenylethyl] 3-amino-6-(1-piperidin-4-ylpyrazol-4-yl)pyrazine-2-carboxylate;hydrochloride (CID 163222018) is [(1R)-2-(3-fluoroanilino)-2-oxo-1-phenylethyl] 3-amino-6-(1-piperidin-4-ylpyrazol-4-yl)pyrazine-2-carboxylate;hydrochloride.

What is the SMILES notation for [(1R)-2-(3-fluoroanilino)-2-oxo-1-phenylethyl] 3-amino-6-(1-piperidin-4-ylpyrazol-4-yl)pyrazine-2-carboxylate;hydrochloride?

The canonical SMILES for [(1R)-2-(3-fluoroanilino)-2-oxo-1-phenylethyl] 3-amino-6-(1-piperidin-4-ylpyrazol-4-yl)pyrazine-2-carboxylate;hydrochloride is Cl.Nc1ncc(-c2cnn(C3CCNCC3)c2)nc1C(=O)O[C@@H](C(=O)Nc1cccc(F)c1)c1ccccc1.

What is the InChIKey of [(1R)-2-(3-fluoroanilino)-2-oxo-1-phenylethyl] 3-amino-6-(1-piperidin-4-ylpyrazol-4-yl)pyrazine-2-carboxylate;hydrochloride?

The InChIKey is WQLYNMCJUKVCIF-GJFSDDNBSA-N. The full InChI is InChI=1S/C27H26FN7O3.ClH/c28-19-7-4-8-20(13-19)33-26(36)24(17-5-2-1-3-6-17)38-27(37)23-25(29)31-15-22(34-23)18-14-32-35(16-18)21-9-11-30-12-10-21;/h1-8,13-16,21,24,30H,9-12H2,(H2,29,31)(H,33,36);1H/t24-;/m1./s1.

What are the key properties of [(1R)-2-(3-fluoroanilino)-2-oxo-1-phenylethyl] 3-amino-6-(1-piperidin-4-ylpyrazol-4-yl)pyrazine-2-carboxylate;hydrochloride?

[(1R)-2-(3-fluoroanilino)-2-oxo-1-phenylethyl] 3-amino-6-(1-piperidin-4-ylpyrazol-4-yl)pyrazine-2-carboxylate;hydrochloride has a molecular weight of 552.01 g/mol, XLogP of 3.94, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R)-2-(3-fluoroanilino)-2-oxo-1-phenylethyl] 3-amino-6-(1-piperidin-4-ylpyrazol-4-yl)pyrazine-2-carboxylate;hydrochloride is sourced from PubChem (CID 163222018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).