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

C₂₇H₂₆ClN₇O₃ — CID 163221911

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

[(1R)-2-(3-chloroanilino)-2-oxo-1-phenylethyl] 3-amino-6-(1-piperidin-4-ylpyrazol-4-yl)pyrazine-2-carboxylate (PubChem CID 163221911) has the molecular formula C₂₇H₂₆ClN₇O₃ and a molecular weight of 532.00 g/mol. Its IUPAC name is [(1R)-2-(3-chloroanilino)-2-oxo-1-phenylethyl] 3-amino-6-(1-piperidin-4-ylpyrazol-4-yl)pyrazine-2-carboxylate.

Molecular Properties

• Compound Name: [(1R)-2-(3-chloroanilino)-2-oxo-1-phenylethyl] 3-amino-6-(1-piperidin-4-ylpyrazol-4-yl)pyrazine-2-carboxylate
• PubChem CID: 163221911
• Molecular Formula: C₂₇H₂₆ClN₇O₃
• Molecular Weight: 532.00 g/mol
• Exact Mass: 531.18
• IUPAC Name: [(1R)-2-(3-chloroanilino)-2-oxo-1-phenylethyl] 3-amino-6-(1-piperidin-4-ylpyrazol-4-yl)pyrazine-2-carboxylate
• SMILES: Nc1ncc(-c2cnn(C3CCNCC3)c2)nc1C(=O)O[C@@H](C(=O)Nc1cccc(Cl)c1)c1ccccc1
• InChI: InChI=1S/C27H26ClN7O3/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)/t24-/m1/s1
• InChIKey: MYAMGZCILTUNOP-XMMPIXPASA-N
• XLogP: 4.04
• TPSA: 137.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.00
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of [(1R)-2-(3-chloroanilino)-2-oxo-1-phenylethyl] 3-amino-6-(1-piperidin-4-ylpyrazol-4-yl)pyrazine-2-carboxylate (CID 163221911) is [(1R)-2-(3-chloroanilino)-2-oxo-1-phenylethyl] 3-amino-6-(1-piperidin-4-ylpyrazol-4-yl)pyrazine-2-carboxylate.

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

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

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

The InChIKey is MYAMGZCILTUNOP-XMMPIXPASA-N. The full InChI is InChI=1S/C27H26ClN7O3/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)/t24-/m1/s1.

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

[(1R)-2-(3-chloroanilino)-2-oxo-1-phenylethyl] 3-amino-6-(1-piperidin-4-ylpyrazol-4-yl)pyrazine-2-carboxylate has a molecular weight of 532.00 g/mol, XLogP of 4.04, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R)-2-(3-chloroanilino)-2-oxo-1-phenylethyl] 3-amino-6-(1-piperidin-4-ylpyrazol-4-yl)pyrazine-2-carboxylate is sourced from PubChem (CID 163221911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 163221911 — identifiers, structure, computed properties (public domain)

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