[3-[(3R)-5-amino-3,6,6-tris(fluoromethyl)-2H-1,4-oxazin-3-yl]-4-fluorophenyl]azanide;3-chloro-5-(difluoromethyl)pyridine-2-carboxylic acid

C20H18ClF6N4O3- — CID 159592529

About [3-[(3R)-5-amino-3,6,6-tris(fluoromethyl)-2H-1,4-oxazin-3-yl]-4-fluorophenyl]azanide;3-chloro-5-(difluoromethyl)pyridine-2-carboxylic acid

[3-[(3R)-5-amino-3,6,6-tris(fluoromethyl)-2H-1,4-oxazin-3-yl]-4-fluorophenyl]azanide;3-chloro-5-(difluoromethyl)pyridine-2-carboxylic acid (PubChem CID 159592529) has the molecular formula C20H18ClF6N4O3- and a molecular weight of 511.83 g/mol. Its IUPAC name is [3-[(3R)-5-amino-3,6,6-tris(fluoromethyl)-2H-1,4-oxazin-3-yl]-4-fluorophenyl]azanide;3-chloro-5-(difluoromethyl)pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: [3-[(3R)-5-amino-3,6,6-tris(fluoromethyl)-2H-1,4-oxazin-3-yl]-4-fluorophenyl]azanide;3-chloro-5-(difluoromethyl)pyridine-2-carboxylic acid
• PubChem CID: 159592529
• Molecular Formula: C20H18ClF6N4O3-
• Molecular Weight: 511.83 g/mol
• Exact Mass: 511.10
• IUPAC Name: [3-[(3R)-5-amino-3,6,6-tris(fluoromethyl)-2H-1,4-oxazin-3-yl]-4-fluorophenyl]azanide;3-chloro-5-(difluoromethyl)pyridine-2-carboxylic acid
• SMILES: O=C(O)c1ncc(C(F)F)cc1Cl.[NH-]c1ccc(F)c([C@]2(CF)COC(CF)(CF)C(N)=N2)c1
• InChI: InChI=1S/C13H14F4N3O.C7H4ClF2NO2/c14-4-12(9-3-8(18)1-2-10(9)17)7-21-13(5-15,6-16)11(19)20-12;8-4-1-3(6(9)10)2-11-5(4)7(12)13/h1-3,18H,4-7H2,(H2,19,20);1-2,6H,(H,12,13)/q-1;/t12-;/m0./s1
• InChIKey: MKKOZWFTKYMEDJ-YDALLXLXSA-N
• XLogP: 5.11
• TPSA: 121.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.83
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [3-[(3R)-5-amino-3,6,6-tris(fluoromethyl)-2H-1,4-oxazin-3-yl]-4-fluorophenyl]azanide;3-chloro-5-(difluoromethyl)pyridine-2-carboxylic acid?

The IUPAC name of [3-[(3R)-5-amino-3,6,6-tris(fluoromethyl)-2H-1,4-oxazin-3-yl]-4-fluorophenyl]azanide;3-chloro-5-(difluoromethyl)pyridine-2-carboxylic acid (CID 159592529) is [3-[(3R)-5-amino-3,6,6-tris(fluoromethyl)-2H-1,4-oxazin-3-yl]-4-fluorophenyl]azanide;3-chloro-5-(difluoromethyl)pyridine-2-carboxylic acid.

What is the SMILES notation for [3-[(3R)-5-amino-3,6,6-tris(fluoromethyl)-2H-1,4-oxazin-3-yl]-4-fluorophenyl]azanide;3-chloro-5-(difluoromethyl)pyridine-2-carboxylic acid?

The canonical SMILES for [3-[(3R)-5-amino-3,6,6-tris(fluoromethyl)-2H-1,4-oxazin-3-yl]-4-fluorophenyl]azanide;3-chloro-5-(difluoromethyl)pyridine-2-carboxylic acid is O=C(O)c1ncc(C(F)F)cc1Cl.[NH-]c1ccc(F)c([C@]2(CF)COC(CF)(CF)C(N)=N2)c1.

What is the InChIKey of [3-[(3R)-5-amino-3,6,6-tris(fluoromethyl)-2H-1,4-oxazin-3-yl]-4-fluorophenyl]azanide;3-chloro-5-(difluoromethyl)pyridine-2-carboxylic acid?

The InChIKey is MKKOZWFTKYMEDJ-YDALLXLXSA-N. The full InChI is InChI=1S/C13H14F4N3O.C7H4ClF2NO2/c14-4-12(9-3-8(18)1-2-10(9)17)7-21-13(5-15,6-16)11(19)20-12;8-4-1-3(6(9)10)2-11-5(4)7(12)13/h1-3,18H,4-7H2,(H2,19,20);1-2,6H,(H,12,13)/q-1;/t12-;/m0./s1.

What are the key properties of [3-[(3R)-5-amino-3,6,6-tris(fluoromethyl)-2H-1,4-oxazin-3-yl]-4-fluorophenyl]azanide;3-chloro-5-(difluoromethyl)pyridine-2-carboxylic acid?

[3-[(3R)-5-amino-3,6,6-tris(fluoromethyl)-2H-1,4-oxazin-3-yl]-4-fluorophenyl]azanide;3-chloro-5-(difluoromethyl)pyridine-2-carboxylic acid has a molecular weight of 511.83 g/mol, XLogP of 5.11, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(3R)-5-amino-3,6,6-tris(fluoromethyl)-2H-1,4-oxazin-3-yl]-4-fluorophenyl]azanide;3-chloro-5-(difluoromethyl)pyridine-2-carboxylic acid is sourced from PubChem (CID 159592529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).