3-acetyloxy-4-methoxypyridine-2-carboxylic acid;[(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;2,2-dimethylpropanoyl chloride;chloride

C60H65Cl2F4N3O14 — CID 160910760

About 3-acetyloxy-4-methoxypyridine-2-carboxylic acid;[(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;2,2-dimethylpropanoyl chloride;chloride

3-acetyloxy-4-methoxypyridine-2-carboxylic acid;[(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;2,2-dimethylpropanoyl chloride;chloride (PubChem CID 160910760) has the molecular formula C60H65Cl2F4N3O14 and a molecular weight of 1199.08 g/mol. Its IUPAC name is 3-acetyloxy-4-methoxypyridine-2-carboxylic acid;[(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;2,2-dimethylpropanoyl chloride;chloride.

Molecular Properties

• Compound Name: 3-acetyloxy-4-methoxypyridine-2-carboxylic acid;[(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;2,2-dimethylpropanoyl chloride;chloride
• PubChem CID: 160910760
• Molecular Formula: C60H65Cl2F4N3O14
• Molecular Weight: 1199.08 g/mol
• Exact Mass: 1197.38
• IUPAC Name: 3-acetyloxy-4-methoxypyridine-2-carboxylic acid;[(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;2,2-dimethylpropanoyl chloride;chloride
• SMILES: CC(C)(C)C(=O)Cl.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)O)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.C5H9ClO.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;1-5(2,3)4(6)7;/h5-14,16-17,25H,15H2,1-4H3;3-12,17H,21H2,1-2H3;3-4H,1-2H3,(H,12,13);1-3H3;1H/t16-,17+;11-,12-;;;/m10.../s1
• InChIKey: GRVPRVFGAXIZQW-GKWYALNLSA-N
• XLogP: 7.44
• TPSA: 248.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 18
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1199.08
LogP ≤ 5	7.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-acetyloxy-4-methoxypyridine-2-carboxylic acid;[(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;2,2-dimethylpropanoyl chloride;chloride?

The IUPAC name of 3-acetyloxy-4-methoxypyridine-2-carboxylic acid;[(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;2,2-dimethylpropanoyl chloride;chloride (CID 160910760) is 3-acetyloxy-4-methoxypyridine-2-carboxylic acid;[(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;2,2-dimethylpropanoyl chloride;chloride.

What is the SMILES notation for 3-acetyloxy-4-methoxypyridine-2-carboxylic acid;[(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;2,2-dimethylpropanoyl chloride;chloride?

The canonical SMILES for 3-acetyloxy-4-methoxypyridine-2-carboxylic acid;[(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;2,2-dimethylpropanoyl chloride;chloride is CC(C)(C)C(=O)Cl.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)O)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-carboxylic acid;[(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;2,2-dimethylpropanoyl chloride;chloride?

The InChIKey is GRVPRVFGAXIZQW-GKWYALNLSA-N. The full InChI is InChI=1S/C28H27F2NO6.C18H19F2NO2.C9H9NO5.C5H9ClO.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;1-5(2,3)4(6)7;/h5-14,16-17,25H,15H2,1-4H3;3-12,17H,21H2,1-2H3;3-4H,1-2H3,(H,12,13);1-3H3;1H/t16-,17+;11-,12-;;;/m10.../s1.

What are the key properties of 3-acetyloxy-4-methoxypyridine-2-carboxylic acid;[(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;2,2-dimethylpropanoyl chloride;chloride?

3-acetyloxy-4-methoxypyridine-2-carboxylic acid;[(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;2,2-dimethylpropanoyl chloride;chloride has a molecular weight of 1199.08 g/mol, XLogP of 7.44, 18 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 3-acetyloxy-4-methoxypyridine-2-carboxylic acid;[(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;2,2-dimethylpropanoyl chloride;chloride is sourced from PubChem (CID 160910760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).