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

C27H26ClN7O3 — CID 163221911

IUPAC[(1R)-2-(3-chloroanilino)-2-oxo-1-phenylethyl] 3-amino-6-(1-piperidin-4-ylpyrazol-4-yl)pyrazine-2-carboxylate
SMILESNc1ncc(-c2cnn(C3CCNCC3)c2)nc1C(=O)O[C@@H](C(=O)Nc1cccc(Cl)c1)c1ccccc1
InChIInChI=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
InChIKeyMYAMGZCILTUNOP-XMMPIXPASA-N
MW532.00 g/mol
LogP4.04
Rot. Bonds7

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 CID163221911
Molecular FormulaC27H26ClN7O3
Molecular Weight532.00 g/mol
Exact Mass531.18
IUPAC Name[(1R)-2-(3-chloroanilino)-2-oxo-1-phenylethyl] 3-amino-6-(1-piperidin-4-ylpyrazol-4-yl)pyrazine-2-carboxylate
SMILESNc1ncc(-c2cnn(C3CCNCC3)c2)nc1C(=O)O[C@@H](C(=O)Nc1cccc(Cl)c1)c1ccccc1
InChIInChI=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
InChIKeyMYAMGZCILTUNOP-XMMPIXPASA-N
XLogP4.04
TPSA137.05 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.00
LogP ≤ 54.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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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).