(3-acetyloxy-4-methoxypyridine-2-carbonyl)oxidanium;[(2S)-1,1-bis(4-fluorophenyl)propan-2-yl] (2R)-4-(3-acetyloxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate;[(2S)-1-[(2S)-1,1-bis(4-fluorophenyl)propan-2-yl]oxy-1-oxopropan-2-yl]azanium;methane;chloride

C57H65ClF4N3O13+ — CID 159705461

About (3-acetyloxy-4-methoxypyridine-2-carbonyl)oxidanium;[(2S)-1,1-bis(4-fluorophenyl)propan-2-yl] (2R)-4-(3-acetyloxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate;[(2S)-1-[(2S)-1,1-bis(4-fluorophenyl)propan-2-yl]oxy-1-oxopropan-2-yl]azanium;methane;chloride

(3-acetyloxy-4-methoxypyridine-2-carbonyl)oxidanium;[(2S)-1,1-bis(4-fluorophenyl)propan-2-yl] (2R)-4-(3-acetyloxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate;[(2S)-1-[(2S)-1,1-bis(4-fluorophenyl)propan-2-yl]oxy-1-oxopropan-2-yl]azanium;methane;chloride (PubChem CID 159705461) has the molecular formula C57H65ClF4N3O13+ and a molecular weight of 1111.60 g/mol. Its IUPAC name is (3-acetyloxy-4-methoxypyridine-2-carbonyl)oxidanium;[(2S)-1,1-bis(4-fluorophenyl)propan-2-yl] (2R)-4-(3-acetyloxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate;[(2S)-1-[(2S)-1,1-bis(4-fluorophenyl)propan-2-yl]oxy-1-oxopropan-2-yl]azanium;methane;chloride.

Molecular Properties

• Compound Name: (3-acetyloxy-4-methoxypyridine-2-carbonyl)oxidanium;[(2S)-1,1-bis(4-fluorophenyl)propan-2-yl] (2R)-4-(3-acetyloxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate;[(2S)-1-[(2S)-1,1-bis(4-fluorophenyl)propan-2-yl]oxy-1-oxopropan-2-yl]azanium;methane;chloride
• PubChem CID: 159705461
• Molecular Formula: C57H65ClF4N3O13+
• Molecular Weight: 1111.60 g/mol
• Exact Mass: 1110.41
• IUPAC Name: (3-acetyloxy-4-methoxypyridine-2-carbonyl)oxidanium;[(2S)-1,1-bis(4-fluorophenyl)propan-2-yl] (2R)-4-(3-acetyloxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate;[(2S)-1-[(2S)-1,1-bis(4-fluorophenyl)propan-2-yl]oxy-1-oxopropan-2-yl]azanium;methane;chloride
• SMILES: C.C.COc1ccnc(C(=O)C[C@@H](C)C(=O)O[C@@H](C)C(c2ccc(F)cc2)c2ccc(F)cc2)c1OC(C)=O.COc1ccnc(C(=O)[OH2+])c1OC(C)=O.C[C@H]([NH3+])C(=O)O[C@@H](C)C(c1ccc(F)cc1)c1ccc(F)cc1.[Cl-]
• InChI: InChI=1S/C28H27F2NO6.C18H19F2NO2.C9H9NO5.2CH4.ClH/c1-16(15-23(33)26-27(37-18(3)32)24(35-4)13-14-31-26)28(34)36-17(2)25(19-5-9-21(29)10-6-19)20-7-11-22(30)12-8-20;1-11(21)18(22)23-12(2)17(13-3-7-15(19)8-4-13)14-5-9-16(20)10-6-14;1-5(11)15-8-6(14-2)3-4-10-7(8)9(12)13;;;/h5-14,16-17,25H,15H2,1-4H3;3-12,17H,21H2,1-2H3;3-4H,1-2H3,(H,12,13);2*1H4;1H/p+1/t16-,17+;11-,12-;;;;/m10..../s1
• InChIKey: SZCWJAQFZXJGKJ-IBKHVRBGSA-O
• XLogP: 6.08
• TPSA: 234.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 18
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1111.60
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3-acetyloxy-4-methoxypyridine-2-carbonyl)oxidanium;[(2S)-1,1-bis(4-fluorophenyl)propan-2-yl] (2R)-4-(3-acetyloxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate;[(2S)-1-[(2S)-1,1-bis(4-fluorophenyl)propan-2-yl]oxy-1-oxopropan-2-yl]azanium;methane;chloride?

The IUPAC name of (3-acetyloxy-4-methoxypyridine-2-carbonyl)oxidanium;[(2S)-1,1-bis(4-fluorophenyl)propan-2-yl] (2R)-4-(3-acetyloxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate;[(2S)-1-[(2S)-1,1-bis(4-fluorophenyl)propan-2-yl]oxy-1-oxopropan-2-yl]azanium;methane;chloride (CID 159705461) is (3-acetyloxy-4-methoxypyridine-2-carbonyl)oxidanium;[(2S)-1,1-bis(4-fluorophenyl)propan-2-yl] (2R)-4-(3-acetyloxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate;[(2S)-1-[(2S)-1,1-bis(4-fluorophenyl)propan-2-yl]oxy-1-oxopropan-2-yl]azanium;methane;chloride.

What is the SMILES notation for (3-acetyloxy-4-methoxypyridine-2-carbonyl)oxidanium;[(2S)-1,1-bis(4-fluorophenyl)propan-2-yl] (2R)-4-(3-acetyloxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate;[(2S)-1-[(2S)-1,1-bis(4-fluorophenyl)propan-2-yl]oxy-1-oxopropan-2-yl]azanium;methane;chloride?

The canonical SMILES for (3-acetyloxy-4-methoxypyridine-2-carbonyl)oxidanium;[(2S)-1,1-bis(4-fluorophenyl)propan-2-yl] (2R)-4-(3-acetyloxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate;[(2S)-1-[(2S)-1,1-bis(4-fluorophenyl)propan-2-yl]oxy-1-oxopropan-2-yl]azanium;methane;chloride is C.C.COc1ccnc(C(=O)C[C@@H](C)C(=O)O[C@@H](C)C(c2ccc(F)cc2)c2ccc(F)cc2)c1OC(C)=O.COc1ccnc(C(=O)[OH2+])c1OC(C)=O.C[C@H]([NH3+])C(=O)O[C@@H](C)C(c1ccc(F)cc1)c1ccc(F)cc1.[Cl-].

What is the InChIKey of (3-acetyloxy-4-methoxypyridine-2-carbonyl)oxidanium;[(2S)-1,1-bis(4-fluorophenyl)propan-2-yl] (2R)-4-(3-acetyloxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate;[(2S)-1-[(2S)-1,1-bis(4-fluorophenyl)propan-2-yl]oxy-1-oxopropan-2-yl]azanium;methane;chloride?

The InChIKey is SZCWJAQFZXJGKJ-IBKHVRBGSA-O. The full InChI is InChI=1S/C28H27F2NO6.C18H19F2NO2.C9H9NO5.2CH4.ClH/c1-16(15-23(33)26-27(37-18(3)32)24(35-4)13-14-31-26)28(34)36-17(2)25(19-5-9-21(29)10-6-19)20-7-11-22(30)12-8-20;1-11(21)18(22)23-12(2)17(13-3-7-15(19)8-4-13)14-5-9-16(20)10-6-14;1-5(11)15-8-6(14-2)3-4-10-7(8)9(12)13;;;/h5-14,16-17,25H,15H2,1-4H3;3-12,17H,21H2,1-2H3;3-4H,1-2H3,(H,12,13);2*1H4;1H/p+1/t16-,17+;11-,12-;;;;/m10..../s1.

What are the key properties of (3-acetyloxy-4-methoxypyridine-2-carbonyl)oxidanium;[(2S)-1,1-bis(4-fluorophenyl)propan-2-yl] (2R)-4-(3-acetyloxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate;[(2S)-1-[(2S)-1,1-bis(4-fluorophenyl)propan-2-yl]oxy-1-oxopropan-2-yl]azanium;methane;chloride?

(3-acetyloxy-4-methoxypyridine-2-carbonyl)oxidanium;[(2S)-1,1-bis(4-fluorophenyl)propan-2-yl] (2R)-4-(3-acetyloxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate;[(2S)-1-[(2S)-1,1-bis(4-fluorophenyl)propan-2-yl]oxy-1-oxopropan-2-yl]azanium;methane;chloride has a molecular weight of 1111.60 g/mol, XLogP of 6.08, 18 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (3-acetyloxy-4-methoxypyridine-2-carbonyl)oxidanium;[(2S)-1,1-bis(4-fluorophenyl)propan-2-yl] (2R)-4-(3-acetyloxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate;[(2S)-1-[(2S)-1,1-bis(4-fluorophenyl)propan-2-yl]oxy-1-oxopropan-2-yl]azanium;methane;chloride is sourced from PubChem (CID 159705461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).