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

C39H47FN8O5 — CID 163221902

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

[(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-amino-6-[1-[1-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethyl]piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylate (PubChem CID 163221902) has the molecular formula C39H47FN8O5 and a molecular weight of 726.85 g/mol. Its IUPAC name is [(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-amino-6-[1-[1-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethyl]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-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethyl]piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylate
• PubChem CID: 163221902
• Molecular Formula: C39H47FN8O5
• Molecular Weight: 726.85 g/mol
• Exact Mass: 726.37
• IUPAC Name: [(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-amino-6-[1-[1-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethyl]piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC(CCN2CCC(n3cc(-c4cnc(N)c(C(=O)O[C@@H](C(=O)Nc5ccc(F)cc5)c5ccccc5)n4)cn3)CC2)CC1
• InChI: InChI=1S/C39H47FN8O5/c1-39(2,3)53-38(51)47-21-14-26(15-22-47)13-18-46-19-16-31(17-20-46)48-25-28(23-43-48)32-24-42-35(41)33(45-32)37(50)52-34(27-7-5-4-6-8-27)36(49)44-30-11-9-29(40)10-12-30/h4-12,23-26,31,34H,13-22H2,1-3H3,(H2,41,42)(H,44,49)/t34-/m1/s1
• InChIKey: LMMIXCFNAFUOKT-UUWRZZSWSA-N
• XLogP: 6.27
• TPSA: 157.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	726.85
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of [(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-amino-6-[1-[1-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethyl]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-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethyl]piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylate (CID 163221902) is [(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-amino-6-[1-[1-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethyl]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-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethyl]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-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethyl]piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylate is CC(C)(C)OC(=O)N1CCC(CCN2CCC(n3cc(-c4cnc(N)c(C(=O)O[C@@H](C(=O)Nc5ccc(F)cc5)c5ccccc5)n4)cn3)CC2)CC1.

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

The InChIKey is LMMIXCFNAFUOKT-UUWRZZSWSA-N. The full InChI is InChI=1S/C39H47FN8O5/c1-39(2,3)53-38(51)47-21-14-26(15-22-47)13-18-46-19-16-31(17-20-46)48-25-28(23-43-48)32-24-42-35(41)33(45-32)37(50)52-34(27-7-5-4-6-8-27)36(49)44-30-11-9-29(40)10-12-30/h4-12,23-26,31,34H,13-22H2,1-3H3,(H2,41,42)(H,44,49)/t34-/m1/s1.

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

[(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-amino-6-[1-[1-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethyl]piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylate has a molecular weight of 726.85 g/mol, XLogP of 6.27, 10 rotatable bonds, 2 hydrogen bond donors, and 11 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-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethyl]piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylate is sourced from PubChem (CID 163221902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).