N-[3-[(3R,6R)-5-amino-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-3-yl]-4-fluorophenyl]-2-chloro-6-methoxypyridine-3-carboxamide

C20H19ClF4N4O3 — CID 88593875

About N-[3-[(3R,6R)-5-amino-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-3-yl]-4-fluorophenyl]-2-chloro-6-methoxypyridine-3-carboxamide

N-[3-[(3R,6R)-5-amino-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-3-yl]-4-fluorophenyl]-2-chloro-6-methoxypyridine-3-carboxamide (PubChem CID 88593875) has the molecular formula C20H19ClF4N4O3 and a molecular weight of 474.84 g/mol. Its IUPAC name is N-[3-[(3R,6R)-5-amino-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-3-yl]-4-fluorophenyl]-2-chloro-6-methoxypyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[3-[(3R,6R)-5-amino-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-3-yl]-4-fluorophenyl]-2-chloro-6-methoxypyridine-3-carboxamide
• PubChem CID: 88593875
• Molecular Formula: C20H19ClF4N4O3
• Molecular Weight: 474.84 g/mol
• Exact Mass: 474.11
• IUPAC Name: N-[3-[(3R,6R)-5-amino-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-3-yl]-4-fluorophenyl]-2-chloro-6-methoxypyridine-3-carboxamide
• SMILES: COc1ccc(C(=O)Nc2ccc(F)c([C@]3(C)CO[C@@](C)(C(F)(F)F)C(N)=N3)c2)c(Cl)n1
• InChI: InChI=1S/C20H19ClF4N4O3/c1-18(9-32-19(2,17(26)29-18)20(23,24)25)12-8-10(4-6-13(12)22)27-16(30)11-5-7-14(31-3)28-15(11)21/h4-8H,9H2,1-3H3,(H2,26,29)(H,27,30)/t18-,19+/m0/s1
• InChIKey: VGMNAYXQJZIGFP-RBUKOAKNSA-N
• XLogP: 4.06
• TPSA: 98.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	474.84
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[(3R,6R)-5-amino-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-3-yl]-4-fluorophenyl]-2-chloro-6-methoxypyridine-3-carboxamide?

The IUPAC name of N-[3-[(3R,6R)-5-amino-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-3-yl]-4-fluorophenyl]-2-chloro-6-methoxypyridine-3-carboxamide (CID 88593875) is N-[3-[(3R,6R)-5-amino-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-3-yl]-4-fluorophenyl]-2-chloro-6-methoxypyridine-3-carboxamide.

What is the SMILES notation for N-[3-[(3R,6R)-5-amino-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-3-yl]-4-fluorophenyl]-2-chloro-6-methoxypyridine-3-carboxamide?

The canonical SMILES for N-[3-[(3R,6R)-5-amino-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-3-yl]-4-fluorophenyl]-2-chloro-6-methoxypyridine-3-carboxamide is COc1ccc(C(=O)Nc2ccc(F)c([C@]3(C)CO[C@@](C)(C(F)(F)F)C(N)=N3)c2)c(Cl)n1.

What is the InChIKey of N-[3-[(3R,6R)-5-amino-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-3-yl]-4-fluorophenyl]-2-chloro-6-methoxypyridine-3-carboxamide?

The InChIKey is VGMNAYXQJZIGFP-RBUKOAKNSA-N. The full InChI is InChI=1S/C20H19ClF4N4O3/c1-18(9-32-19(2,17(26)29-18)20(23,24)25)12-8-10(4-6-13(12)22)27-16(30)11-5-7-14(31-3)28-15(11)21/h4-8H,9H2,1-3H3,(H2,26,29)(H,27,30)/t18-,19+/m0/s1.

What are the key properties of N-[3-[(3R,6R)-5-amino-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-3-yl]-4-fluorophenyl]-2-chloro-6-methoxypyridine-3-carboxamide?

N-[3-[(3R,6R)-5-amino-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-3-yl]-4-fluorophenyl]-2-chloro-6-methoxypyridine-3-carboxamide has a molecular weight of 474.84 g/mol, XLogP of 4.06, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(3R,6R)-5-amino-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-3-yl]-4-fluorophenyl]-2-chloro-6-methoxypyridine-3-carboxamide is sourced from PubChem (CID 88593875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).