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

C28H28FN7O3 — CID 163222008

IUPAC[(1R)-2-[(4-fluorophenyl)methylamino]-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)NCc1ccc(F)cc1)c1ccccc1
InChIInChI=1S/C28H28FN7O3/c29-21-8-6-18(7-9-21)14-33-27(37)25(19-4-2-1-3-5-19)39-28(38)24-26(30)32-16-23(35-24)20-15-34-36(17-20)22-10-12-31-13-11-22/h1-9,15-17,22,25,31H,10-14H2,(H2,30,32)(H,33,37)/t25-/m1/s1
InChIKeyOMZMPQIVHKHIGQ-RUZDIDTESA-N
MW529.58 g/mol
LogP3.20
Rot. Bonds8

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

[(1R)-2-[(4-fluorophenyl)methylamino]-2-oxo-1-phenylethyl] 3-amino-6-(1-piperidin-4-ylpyrazol-4-yl)pyrazine-2-carboxylate (PubChem CID 163222008) has the molecular formula C28H28FN7O3 and a molecular weight of 529.58 g/mol. Its IUPAC name is [(1R)-2-[(4-fluorophenyl)methylamino]-2-oxo-1-phenylethyl] 3-amino-6-(1-piperidin-4-ylpyrazol-4-yl)pyrazine-2-carboxylate.

Molecular Properties

Compound Name[(1R)-2-[(4-fluorophenyl)methylamino]-2-oxo-1-phenylethyl] 3-amino-6-(1-piperidin-4-ylpyrazol-4-yl)pyrazine-2-carboxylate
PubChem CID163222008
Molecular FormulaC28H28FN7O3
Molecular Weight529.58 g/mol
Exact Mass529.22
IUPAC Name[(1R)-2-[(4-fluorophenyl)methylamino]-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)NCc1ccc(F)cc1)c1ccccc1
InChIInChI=1S/C28H28FN7O3/c29-21-8-6-18(7-9-21)14-33-27(37)25(19-4-2-1-3-5-19)39-28(38)24-26(30)32-16-23(35-24)20-15-34-36(17-20)22-10-12-31-13-11-22/h1-9,15-17,22,25,31H,10-14H2,(H2,30,32)(H,33,37)/t25-/m1/s1
InChIKeyOMZMPQIVHKHIGQ-RUZDIDTESA-N
XLogP3.20
TPSA137.05 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.58
LogP ≤ 53.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [(1R)-2-[(4-fluorophenyl)methylamino]-2-oxo-1-phenylethyl] 3-amino-6-(1-piperidin-4-ylpyrazol-4-yl)pyrazine-2-carboxylate?
The IUPAC name of [(1R)-2-[(4-fluorophenyl)methylamino]-2-oxo-1-phenylethyl] 3-amino-6-(1-piperidin-4-ylpyrazol-4-yl)pyrazine-2-carboxylate (CID 163222008) is [(1R)-2-[(4-fluorophenyl)methylamino]-2-oxo-1-phenylethyl] 3-amino-6-(1-piperidin-4-ylpyrazol-4-yl)pyrazine-2-carboxylate.
What is the SMILES notation for [(1R)-2-[(4-fluorophenyl)methylamino]-2-oxo-1-phenylethyl] 3-amino-6-(1-piperidin-4-ylpyrazol-4-yl)pyrazine-2-carboxylate?
The canonical SMILES for [(1R)-2-[(4-fluorophenyl)methylamino]-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)NCc1ccc(F)cc1)c1ccccc1.
What is the InChIKey of [(1R)-2-[(4-fluorophenyl)methylamino]-2-oxo-1-phenylethyl] 3-amino-6-(1-piperidin-4-ylpyrazol-4-yl)pyrazine-2-carboxylate?
The InChIKey is OMZMPQIVHKHIGQ-RUZDIDTESA-N. The full InChI is InChI=1S/C28H28FN7O3/c29-21-8-6-18(7-9-21)14-33-27(37)25(19-4-2-1-3-5-19)39-28(38)24-26(30)32-16-23(35-24)20-15-34-36(17-20)22-10-12-31-13-11-22/h1-9,15-17,22,25,31H,10-14H2,(H2,30,32)(H,33,37)/t25-/m1/s1.
What are the key properties of [(1R)-2-[(4-fluorophenyl)methylamino]-2-oxo-1-phenylethyl] 3-amino-6-(1-piperidin-4-ylpyrazol-4-yl)pyrazine-2-carboxylate?
[(1R)-2-[(4-fluorophenyl)methylamino]-2-oxo-1-phenylethyl] 3-amino-6-(1-piperidin-4-ylpyrazol-4-yl)pyrazine-2-carboxylate has a molecular weight of 529.58 g/mol, XLogP of 3.20, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2-[(4-fluorophenyl)methylamino]-2-oxo-1-phenylethyl] 3-amino-6-(1-piperidin-4-ylpyrazol-4-yl)pyrazine-2-carboxylate is sourced from PubChem (CID 163222008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).