[(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-amino-6-[1-[1-[[1-[7-[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]piperidine-4-carbonyl]-7-azaspiro[3.5]nonan-2-yl]piperidin-4-yl]methyl]piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylate

C59H69FN12O8 — CID 163221859

About [(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-amino-6-[1-[1-[[1-[7-[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]piperidine-4-carbonyl]-7-azaspiro[3.5]nonan-2-yl]piperidin-4-yl]methyl]piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylate

[(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-amino-6-[1-[1-[[1-[7-[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]piperidine-4-carbonyl]-7-azaspiro[3.5]nonan-2-yl]piperidin-4-yl]methyl]piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylate (PubChem CID 163221859) has the molecular formula C59H69FN12O8 and a molecular weight of 1093.27 g/mol. Its IUPAC name is [(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-amino-6-[1-[1-[[1-[7-[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]piperidine-4-carbonyl]-7-azaspiro[3.5]nonan-2-yl]piperidin-4-yl]methyl]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-[7-[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]piperidine-4-carbonyl]-7-azaspiro[3.5]nonan-2-yl]piperidin-4-yl]methyl]piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylate
• PubChem CID: 163221859
• Molecular Formula: C59H69FN12O8
• Molecular Weight: 1093.27 g/mol
• Exact Mass: 1092.53
• IUPAC Name: [(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-amino-6-[1-[1-[[1-[7-[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]piperidine-4-carbonyl]-7-azaspiro[3.5]nonan-2-yl]piperidin-4-yl]methyl]piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylate
• SMILES: COc1ccc(C(=O)N2CCC(C(=O)N3CCC4(CC3)CC(N3CCC(CN5CCC(n6cc(-c7cnc(N)c(C(=O)O[C@@H](C(=O)Nc8ccc(F)cc8)c8ccccc8)n7)cn6)CC5)CC3)C4)CC2)cc1N1CCC(=O)NC1=O
• InChI: InChI=1S/C59H69FN12O8/c1-79-49-12-7-41(31-48(49)71-28-19-50(73)66-58(71)78)56(76)69-26-15-40(16-27-69)55(75)70-29-20-59(21-30-70)32-46(33-59)68-24-13-38(14-25-68)36-67-22-17-45(18-23-67)72-37-42(34-63-72)47-35-62-53(61)51(65-47)57(77)80-52(39-5-3-2-4-6-39)54(74)64-44-10-8-43(60)9-11-44/h2-12,31,34-35,37-38,40,45-46,52H,13-30,32-33,36H2,1H3,(H2,61,62)(H,64,74)(H,66,73,78)/t52-/m1/s1
• InChIKey: LIGAAVKQQKMUMY-OIVUAWODSA-N
• XLogP: 6.73
• TPSA: 230.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 14
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1093.27
LogP ≤ 5	6.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of [(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-amino-6-[1-[1-[[1-[7-[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]piperidine-4-carbonyl]-7-azaspiro[3.5]nonan-2-yl]piperidin-4-yl]methyl]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-[7-[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]piperidine-4-carbonyl]-7-azaspiro[3.5]nonan-2-yl]piperidin-4-yl]methyl]piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylate (CID 163221859) is [(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-amino-6-[1-[1-[[1-[7-[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]piperidine-4-carbonyl]-7-azaspiro[3.5]nonan-2-yl]piperidin-4-yl]methyl]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-[7-[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]piperidine-4-carbonyl]-7-azaspiro[3.5]nonan-2-yl]piperidin-4-yl]methyl]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-[7-[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]piperidine-4-carbonyl]-7-azaspiro[3.5]nonan-2-yl]piperidin-4-yl]methyl]piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylate is COc1ccc(C(=O)N2CCC(C(=O)N3CCC4(CC3)CC(N3CCC(CN5CCC(n6cc(-c7cnc(N)c(C(=O)O[C@@H](C(=O)Nc8ccc(F)cc8)c8ccccc8)n7)cn6)CC5)CC3)C4)CC2)cc1N1CCC(=O)NC1=O.

What is the InChIKey of [(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-amino-6-[1-[1-[[1-[7-[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]piperidine-4-carbonyl]-7-azaspiro[3.5]nonan-2-yl]piperidin-4-yl]methyl]piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylate?

The InChIKey is LIGAAVKQQKMUMY-OIVUAWODSA-N. The full InChI is InChI=1S/C59H69FN12O8/c1-79-49-12-7-41(31-48(49)71-28-19-50(73)66-58(71)78)56(76)69-26-15-40(16-27-69)55(75)70-29-20-59(21-30-70)32-46(33-59)68-24-13-38(14-25-68)36-67-22-17-45(18-23-67)72-37-42(34-63-72)47-35-62-53(61)51(65-47)57(77)80-52(39-5-3-2-4-6-39)54(74)64-44-10-8-43(60)9-11-44/h2-12,31,34-35,37-38,40,45-46,52H,13-30,32-33,36H2,1H3,(H2,61,62)(H,64,74)(H,66,73,78)/t52-/m1/s1.

What are the key properties of [(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-amino-6-[1-[1-[[1-[7-[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]piperidine-4-carbonyl]-7-azaspiro[3.5]nonan-2-yl]piperidin-4-yl]methyl]piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylate?

[(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-amino-6-[1-[1-[[1-[7-[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]piperidine-4-carbonyl]-7-azaspiro[3.5]nonan-2-yl]piperidin-4-yl]methyl]piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylate has a molecular weight of 1093.27 g/mol, XLogP of 6.73, 14 rotatable bonds, 3 hydrogen bond donors, and 15 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-[7-[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]piperidine-4-carbonyl]-7-azaspiro[3.5]nonan-2-yl]piperidin-4-yl]methyl]piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylate is sourced from PubChem (CID 163221859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).