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

C₃₈H₄₃FN₈O₆ — CID 163221715

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

[(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-amino-6-[1-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylate (PubChem CID 163221715) has the molecular formula C₃₈H₄₃FN₈O₆ and a molecular weight of 726.81 g/mol. Its IUPAC name is [(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-amino-6-[1-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]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-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylate
• PubChem CID: 163221715
• Molecular Formula: C₃₈H₄₃FN₈O₆
• Molecular Weight: 726.81 g/mol
• Exact Mass: 726.33
• IUPAC Name: [(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-amino-6-[1-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC(C(=O)N2CCC(n3cc(-c4cnc(N)c(C(=O)O[C@@H](C(=O)Nc5ccc(F)cc5)c5ccccc5)n4)cn3)CC2)CC1
• InChI: InChI=1S/C38H43FN8O6/c1-38(2,3)53-37(51)46-17-13-25(14-18-46)35(49)45-19-15-29(16-20-45)47-23-26(21-42-47)30-22-41-33(40)31(44-30)36(50)52-32(24-7-5-4-6-8-24)34(48)43-28-11-9-27(39)10-12-28/h4-12,21-23,25,29,32H,13-20H2,1-3H3,(H2,40,41)(H,43,48)/t32-/m1/s1
• InChIKey: AVACMTYSNPEBIG-JGCGQSQUSA-N
• XLogP: 5.41
• TPSA: 174.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	726.81
LogP ≤ 5	5.41
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-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]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-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylate (CID 163221715) is [(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-amino-6-[1-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]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-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]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-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylate is CC(C)(C)OC(=O)N1CCC(C(=O)N2CCC(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-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylate?

The InChIKey is AVACMTYSNPEBIG-JGCGQSQUSA-N. The full InChI is InChI=1S/C38H43FN8O6/c1-38(2,3)53-37(51)46-17-13-25(14-18-46)35(49)45-19-15-29(16-20-45)47-23-26(21-42-47)30-22-41-33(40)31(44-30)36(50)52-32(24-7-5-4-6-8-24)34(48)43-28-11-9-27(39)10-12-28/h4-12,21-23,25,29,32H,13-20H2,1-3H3,(H2,40,41)(H,43,48)/t32-/m1/s1.

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

[(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-amino-6-[1-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylate has a molecular weight of 726.81 g/mol, XLogP of 5.41, 8 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-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylate is sourced from PubChem (CID 163221715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 163221715 — identifiers, structure, computed properties (public domain)

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