N-[6-(2-amino-5,5-difluoro-4-methyl-6H-1,3-oxazin-4-yl)-5-fluoro-2-pyridinyl]-N-[(3-chloro-5-cyano-2-pyridinyl)methyl]formamide

C18H14ClF3N6O2 — CID 123989571

About N-[6-(2-amino-5,5-difluoro-4-methyl-6H-1,3-oxazin-4-yl)-5-fluoro-2-pyridinyl]-N-[(3-chloro-5-cyano-2-pyridinyl)methyl]formamide

N-[6-(2-amino-5,5-difluoro-4-methyl-6H-1,3-oxazin-4-yl)-5-fluoro-2-pyridinyl]-N-[(3-chloro-5-cyano-2-pyridinyl)methyl]formamide (PubChem CID 123989571) has the molecular formula C18H14ClF3N6O2 and a molecular weight of 438.80 g/mol. Its IUPAC name is N-[6-(2-amino-5,5-difluoro-4-methyl-6H-1,3-oxazin-4-yl)-5-fluoro-2-pyridinyl]-N-[(3-chloro-5-cyano-2-pyridinyl)methyl]formamide.

Molecular Properties

• Compound Name: N-[6-(2-amino-5,5-difluoro-4-methyl-6H-1,3-oxazin-4-yl)-5-fluoro-2-pyridinyl]-N-[(3-chloro-5-cyano-2-pyridinyl)methyl]formamide
• PubChem CID: 123989571
• Molecular Formula: C18H14ClF3N6O2
• Molecular Weight: 438.80 g/mol
• Exact Mass: 438.08
• IUPAC Name: N-[6-(2-amino-5,5-difluoro-4-methyl-6H-1,3-oxazin-4-yl)-5-fluoro-2-pyridinyl]-N-[(3-chloro-5-cyano-2-pyridinyl)methyl]formamide
• SMILES: CC1(c2nc(N(C=O)Cc3ncc(C#N)cc3Cl)ccc2F)N=C(N)OCC1(F)F
• InChI: InChI=1S/C18H14ClF3N6O2/c1-17(18(21,22)8-30-16(24)27-17)15-12(20)2-3-14(26-15)28(9-29)7-13-11(19)4-10(5-23)6-25-13/h2-4,6,9H,7-8H2,1H3,(H2,24,27)
• InChIKey: SWTLMJWZMFRUED-UHFFFAOYSA-N
• XLogP: 2.50
• TPSA: 117.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	438.80
LogP ≤ 5	2.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[6-(2-amino-5,5-difluoro-4-methyl-6H-1,3-oxazin-4-yl)-5-fluoro-2-pyridinyl]-N-[(3-chloro-5-cyano-2-pyridinyl)methyl]formamide?

The IUPAC name of N-[6-(2-amino-5,5-difluoro-4-methyl-6H-1,3-oxazin-4-yl)-5-fluoro-2-pyridinyl]-N-[(3-chloro-5-cyano-2-pyridinyl)methyl]formamide (CID 123989571) is N-[6-(2-amino-5,5-difluoro-4-methyl-6H-1,3-oxazin-4-yl)-5-fluoro-2-pyridinyl]-N-[(3-chloro-5-cyano-2-pyridinyl)methyl]formamide.

What is the SMILES notation for N-[6-(2-amino-5,5-difluoro-4-methyl-6H-1,3-oxazin-4-yl)-5-fluoro-2-pyridinyl]-N-[(3-chloro-5-cyano-2-pyridinyl)methyl]formamide?

The canonical SMILES for N-[6-(2-amino-5,5-difluoro-4-methyl-6H-1,3-oxazin-4-yl)-5-fluoro-2-pyridinyl]-N-[(3-chloro-5-cyano-2-pyridinyl)methyl]formamide is CC1(c2nc(N(C=O)Cc3ncc(C#N)cc3Cl)ccc2F)N=C(N)OCC1(F)F.

What is the InChIKey of N-[6-(2-amino-5,5-difluoro-4-methyl-6H-1,3-oxazin-4-yl)-5-fluoro-2-pyridinyl]-N-[(3-chloro-5-cyano-2-pyridinyl)methyl]formamide?

The InChIKey is SWTLMJWZMFRUED-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClF3N6O2/c1-17(18(21,22)8-30-16(24)27-17)15-12(20)2-3-14(26-15)28(9-29)7-13-11(19)4-10(5-23)6-25-13/h2-4,6,9H,7-8H2,1H3,(H2,24,27).

What are the key properties of N-[6-(2-amino-5,5-difluoro-4-methyl-6H-1,3-oxazin-4-yl)-5-fluoro-2-pyridinyl]-N-[(3-chloro-5-cyano-2-pyridinyl)methyl]formamide?

N-[6-(2-amino-5,5-difluoro-4-methyl-6H-1,3-oxazin-4-yl)-5-fluoro-2-pyridinyl]-N-[(3-chloro-5-cyano-2-pyridinyl)methyl]formamide has a molecular weight of 438.80 g/mol, XLogP of 2.50, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-(2-amino-5,5-difluoro-4-methyl-6H-1,3-oxazin-4-yl)-5-fluoro-2-pyridinyl]-N-[(3-chloro-5-cyano-2-pyridinyl)methyl]formamide is sourced from PubChem (CID 123989571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).