[(1R)-2-oxo-1-phenyl-2-[3-(trifluoromethyl)anilino]ethyl] 3-amino-6-(1-piperidin-4-ylpyrazol-4-yl)pyrazine-2-carboxylate

C28H26F3N7O3 — CID 163221714

IUPAC[(1R)-2-oxo-1-phenyl-2-[3-(trifluoromethyl)anilino]ethyl] 3-amino-6-(1-piperidin-4-ylpyrazol-4-yl)pyrazine-2-carboxylate
SMILESNc1ncc(-c2cnn(C3CCNCC3)c2)nc1C(=O)O[C@@H](C(=O)Nc1cccc(C(F)(F)F)c1)c1ccccc1
InChIInChI=1S/C28H26F3N7O3/c29-28(30,31)19-7-4-8-20(13-19)36-26(39)24(17-5-2-1-3-6-17)41-27(40)23-25(32)34-15-22(37-23)18-14-35-38(16-18)21-9-11-33-12-10-21/h1-8,13-16,21,24,33H,9-12H2,(H2,32,34)(H,36,39)/t24-/m1/s1
InChIKeyHYEUHKODICSGKY-XMMPIXPASA-N
MW565.56 g/mol
LogP4.40
Rot. Bonds7

About [(1R)-2-oxo-1-phenyl-2-[3-(trifluoromethyl)anilino]ethyl] 3-amino-6-(1-piperidin-4-ylpyrazol-4-yl)pyrazine-2-carboxylate

[(1R)-2-oxo-1-phenyl-2-[3-(trifluoromethyl)anilino]ethyl] 3-amino-6-(1-piperidin-4-ylpyrazol-4-yl)pyrazine-2-carboxylate (PubChem CID 163221714) has the molecular formula C28H26F3N7O3 and a molecular weight of 565.56 g/mol. Its IUPAC name is [(1R)-2-oxo-1-phenyl-2-[3-(trifluoromethyl)anilino]ethyl] 3-amino-6-(1-piperidin-4-ylpyrazol-4-yl)pyrazine-2-carboxylate.

Molecular Properties

Compound Name[(1R)-2-oxo-1-phenyl-2-[3-(trifluoromethyl)anilino]ethyl] 3-amino-6-(1-piperidin-4-ylpyrazol-4-yl)pyrazine-2-carboxylate
PubChem CID163221714
Molecular FormulaC28H26F3N7O3
Molecular Weight565.56 g/mol
Exact Mass565.20
IUPAC Name[(1R)-2-oxo-1-phenyl-2-[3-(trifluoromethyl)anilino]ethyl] 3-amino-6-(1-piperidin-4-ylpyrazol-4-yl)pyrazine-2-carboxylate
SMILESNc1ncc(-c2cnn(C3CCNCC3)c2)nc1C(=O)O[C@@H](C(=O)Nc1cccc(C(F)(F)F)c1)c1ccccc1
InChIInChI=1S/C28H26F3N7O3/c29-28(30,31)19-7-4-8-20(13-19)36-26(39)24(17-5-2-1-3-6-17)41-27(40)23-25(32)34-15-22(37-23)18-14-35-38(16-18)21-9-11-33-12-10-21/h1-8,13-16,21,24,33H,9-12H2,(H2,32,34)(H,36,39)/t24-/m1/s1
InChIKeyHYEUHKODICSGKY-XMMPIXPASA-N
XLogP4.40
TPSA137.05 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.56
LogP ≤ 54.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze [(1R)-2-oxo-1-phenyl-2-[3-(trifluoromethyl)anilino]ethyl] 3-amino-6-(1-piperidin-4-ylpyrazol-4-yl)pyrazine-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(1R)-2-oxo-1-phenyl-2-[3-(trifluoromethyl)anilino]ethyl] 3-amino-6-(1-piperidin-4-ylpyrazol-4-yl)pyrazine-2-carboxylate?
The IUPAC name of [(1R)-2-oxo-1-phenyl-2-[3-(trifluoromethyl)anilino]ethyl] 3-amino-6-(1-piperidin-4-ylpyrazol-4-yl)pyrazine-2-carboxylate (CID 163221714) is [(1R)-2-oxo-1-phenyl-2-[3-(trifluoromethyl)anilino]ethyl] 3-amino-6-(1-piperidin-4-ylpyrazol-4-yl)pyrazine-2-carboxylate.
What is the SMILES notation for [(1R)-2-oxo-1-phenyl-2-[3-(trifluoromethyl)anilino]ethyl] 3-amino-6-(1-piperidin-4-ylpyrazol-4-yl)pyrazine-2-carboxylate?
The canonical SMILES for [(1R)-2-oxo-1-phenyl-2-[3-(trifluoromethyl)anilino]ethyl] 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(C(F)(F)F)c1)c1ccccc1.
What is the InChIKey of [(1R)-2-oxo-1-phenyl-2-[3-(trifluoromethyl)anilino]ethyl] 3-amino-6-(1-piperidin-4-ylpyrazol-4-yl)pyrazine-2-carboxylate?
The InChIKey is HYEUHKODICSGKY-XMMPIXPASA-N. The full InChI is InChI=1S/C28H26F3N7O3/c29-28(30,31)19-7-4-8-20(13-19)36-26(39)24(17-5-2-1-3-6-17)41-27(40)23-25(32)34-15-22(37-23)18-14-35-38(16-18)21-9-11-33-12-10-21/h1-8,13-16,21,24,33H,9-12H2,(H2,32,34)(H,36,39)/t24-/m1/s1.
What are the key properties of [(1R)-2-oxo-1-phenyl-2-[3-(trifluoromethyl)anilino]ethyl] 3-amino-6-(1-piperidin-4-ylpyrazol-4-yl)pyrazine-2-carboxylate?
[(1R)-2-oxo-1-phenyl-2-[3-(trifluoromethyl)anilino]ethyl] 3-amino-6-(1-piperidin-4-ylpyrazol-4-yl)pyrazine-2-carboxylate has a molecular weight of 565.56 g/mol, XLogP of 4.40, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2-oxo-1-phenyl-2-[3-(trifluoromethyl)anilino]ethyl] 3-amino-6-(1-piperidin-4-ylpyrazol-4-yl)pyrazine-2-carboxylate is sourced from PubChem (CID 163221714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).