N-[3-(2-amino-4a-methyl-5,7-dihydro-4H-furo[3,4-d][1,3]oxazin-7a-yl)-4-fluorophenyl]-5-(2,2,3,3-tetrafluoropropoxy)pyridine-2-carboxamide

C22H21F5N4O4 — CID 123170904

About N-[3-(2-amino-4a-methyl-5,7-dihydro-4H-furo[3,4-d][1,3]oxazin-7a-yl)-4-fluorophenyl]-5-(2,2,3,3-tetrafluoropropoxy)pyridine-2-carboxamide

N-[3-(2-amino-4a-methyl-5,7-dihydro-4H-furo[3,4-d][1,3]oxazin-7a-yl)-4-fluorophenyl]-5-(2,2,3,3-tetrafluoropropoxy)pyridine-2-carboxamide (PubChem CID 123170904) has the molecular formula C22H21F5N4O4 and a molecular weight of 500.42 g/mol. Its IUPAC name is N-[3-(2-amino-4a-methyl-5,7-dihydro-4H-furo[3,4-d][1,3]oxazin-7a-yl)-4-fluorophenyl]-5-(2,2,3,3-tetrafluoropropoxy)pyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-(2-amino-4a-methyl-5,7-dihydro-4H-furo[3,4-d][1,3]oxazin-7a-yl)-4-fluorophenyl]-5-(2,2,3,3-tetrafluoropropoxy)pyridine-2-carboxamide
• PubChem CID: 123170904
• Molecular Formula: C22H21F5N4O4
• Molecular Weight: 500.42 g/mol
• Exact Mass: 500.15
• IUPAC Name: N-[3-(2-amino-4a-methyl-5,7-dihydro-4H-furo[3,4-d][1,3]oxazin-7a-yl)-4-fluorophenyl]-5-(2,2,3,3-tetrafluoropropoxy)pyridine-2-carboxamide
• SMILES: CC12COCC1(c1cc(NC(=O)c3ccc(OCC(F)(F)C(F)F)cn3)ccc1F)N=C(N)OC2
• InChI: InChI=1S/C22H21F5N4O4/c1-20-8-33-10-21(20,31-19(28)35-9-20)14-6-12(2-4-15(14)23)30-17(32)16-5-3-13(7-29-16)34-11-22(26,27)18(24)25/h2-7,18H,8-11H2,1H3,(H2,28,31)(H,30,32)
• InChIKey: HSWWFZFZGSOIHT-UHFFFAOYSA-N
• XLogP: 3.33
• TPSA: 108.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.42
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-amino-4a-methyl-5,7-dihydro-4H-furo[3,4-d][1,3]oxazin-7a-yl)-4-fluorophenyl]-5-(2,2,3,3-tetrafluoropropoxy)pyridine-2-carboxamide?

The IUPAC name of N-[3-(2-amino-4a-methyl-5,7-dihydro-4H-furo[3,4-d][1,3]oxazin-7a-yl)-4-fluorophenyl]-5-(2,2,3,3-tetrafluoropropoxy)pyridine-2-carboxamide (CID 123170904) is N-[3-(2-amino-4a-methyl-5,7-dihydro-4H-furo[3,4-d][1,3]oxazin-7a-yl)-4-fluorophenyl]-5-(2,2,3,3-tetrafluoropropoxy)pyridine-2-carboxamide.

What is the SMILES notation for N-[3-(2-amino-4a-methyl-5,7-dihydro-4H-furo[3,4-d][1,3]oxazin-7a-yl)-4-fluorophenyl]-5-(2,2,3,3-tetrafluoropropoxy)pyridine-2-carboxamide?

The canonical SMILES for N-[3-(2-amino-4a-methyl-5,7-dihydro-4H-furo[3,4-d][1,3]oxazin-7a-yl)-4-fluorophenyl]-5-(2,2,3,3-tetrafluoropropoxy)pyridine-2-carboxamide is CC12COCC1(c1cc(NC(=O)c3ccc(OCC(F)(F)C(F)F)cn3)ccc1F)N=C(N)OC2.

What is the InChIKey of N-[3-(2-amino-4a-methyl-5,7-dihydro-4H-furo[3,4-d][1,3]oxazin-7a-yl)-4-fluorophenyl]-5-(2,2,3,3-tetrafluoropropoxy)pyridine-2-carboxamide?

The InChIKey is HSWWFZFZGSOIHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F5N4O4/c1-20-8-33-10-21(20,31-19(28)35-9-20)14-6-12(2-4-15(14)23)30-17(32)16-5-3-13(7-29-16)34-11-22(26,27)18(24)25/h2-7,18H,8-11H2,1H3,(H2,28,31)(H,30,32).

What are the key properties of N-[3-(2-amino-4a-methyl-5,7-dihydro-4H-furo[3,4-d][1,3]oxazin-7a-yl)-4-fluorophenyl]-5-(2,2,3,3-tetrafluoropropoxy)pyridine-2-carboxamide?

N-[3-(2-amino-4a-methyl-5,7-dihydro-4H-furo[3,4-d][1,3]oxazin-7a-yl)-4-fluorophenyl]-5-(2,2,3,3-tetrafluoropropoxy)pyridine-2-carboxamide has a molecular weight of 500.42 g/mol, XLogP of 3.33, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(2-amino-4a-methyl-5,7-dihydro-4H-furo[3,4-d][1,3]oxazin-7a-yl)-4-fluorophenyl]-5-(2,2,3,3-tetrafluoropropoxy)pyridine-2-carboxamide is sourced from PubChem (CID 123170904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).