[(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-amino-6-[1-[1-(2-piperidin-4-ylethyl)piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylate

C34H39FN8O3 — CID 163221754

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

[(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-amino-6-[1-[1-(2-piperidin-4-ylethyl)piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylate (PubChem CID 163221754) has the molecular formula C34H39FN8O3 and a molecular weight of 626.74 g/mol. Its IUPAC name is [(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-amino-6-[1-[1-(2-piperidin-4-ylethyl)piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylate.

Molecular Properties

• Compound Name: [(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-amino-6-[1-[1-(2-piperidin-4-ylethyl)piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylate
• PubChem CID: 163221754
• Molecular Formula: C34H39FN8O3
• Molecular Weight: 626.74 g/mol
• Exact Mass: 626.31
• IUPAC Name: [(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-amino-6-[1-[1-(2-piperidin-4-ylethyl)piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylate
• SMILES: Nc1ncc(-c2cnn(C3CCN(CCC4CCNCC4)CC3)c2)nc1C(=O)O[C@@H](C(=O)Nc1ccc(F)cc1)c1ccccc1
• InChI: InChI=1S/C34H39FN8O3/c35-26-6-8-27(9-7-26)40-33(44)31(24-4-2-1-3-5-24)46-34(45)30-32(36)38-21-29(41-30)25-20-39-43(22-25)28-13-18-42(19-14-28)17-12-23-10-15-37-16-11-23/h1-9,20-23,28,31,37H,10-19H2,(H2,36,38)(H,40,44)/t31-/m1/s1
• InChIKey: NFCUHHTUGUBWHI-WJOKGBTCSA-N
• XLogP: 4.62
• TPSA: 140.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	626.74
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of [(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-amino-6-[1-[1-(2-piperidin-4-ylethyl)piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylate (CID 163221754) is [(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-amino-6-[1-[1-(2-piperidin-4-ylethyl)piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylate.

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

The canonical SMILES for [(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-amino-6-[1-[1-(2-piperidin-4-ylethyl)piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylate is Nc1ncc(-c2cnn(C3CCN(CCC4CCNCC4)CC3)c2)nc1C(=O)O[C@@H](C(=O)Nc1ccc(F)cc1)c1ccccc1.

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

The InChIKey is NFCUHHTUGUBWHI-WJOKGBTCSA-N. The full InChI is InChI=1S/C34H39FN8O3/c35-26-6-8-27(9-7-26)40-33(44)31(24-4-2-1-3-5-24)46-34(45)30-32(36)38-21-29(41-30)25-20-39-43(22-25)28-13-18-42(19-14-28)17-12-23-10-15-37-16-11-23/h1-9,20-23,28,31,37H,10-19H2,(H2,36,38)(H,40,44)/t31-/m1/s1.

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

[(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-amino-6-[1-[1-(2-piperidin-4-ylethyl)piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylate has a molecular weight of 626.74 g/mol, XLogP of 4.62, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-amino-6-[1-[1-(2-piperidin-4-ylethyl)piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylate is sourced from PubChem (CID 163221754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).