6-[2-[3-[(4S)-2-amino-6-(fluoromethyl)-4-methyl-1,3-oxazin-4-yl]-4-fluorophenyl]acetyl]-5-(2,2-difluoroethyl)pyridine-3-carbonitrile

C22H18F4N4O2 — CID 147515009

About 6-[2-[3-[(4S)-2-amino-6-(fluoromethyl)-4-methyl-1,3-oxazin-4-yl]-4-fluorophenyl]acetyl]-5-(2,2-difluoroethyl)pyridine-3-carbonitrile

6-[2-[3-[(4S)-2-amino-6-(fluoromethyl)-4-methyl-1,3-oxazin-4-yl]-4-fluorophenyl]acetyl]-5-(2,2-difluoroethyl)pyridine-3-carbonitrile (PubChem CID 147515009) has the molecular formula C22H18F4N4O2 and a molecular weight of 446.40 g/mol. Its IUPAC name is 6-[2-[3-[(4S)-2-amino-6-(fluoromethyl)-4-methyl-1,3-oxazin-4-yl]-4-fluorophenyl]acetyl]-5-(2,2-difluoroethyl)pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-[2-[3-[(4S)-2-amino-6-(fluoromethyl)-4-methyl-1,3-oxazin-4-yl]-4-fluorophenyl]acetyl]-5-(2,2-difluoroethyl)pyridine-3-carbonitrile
• PubChem CID: 147515009
• Molecular Formula: C22H18F4N4O2
• Molecular Weight: 446.40 g/mol
• Exact Mass: 446.14
• IUPAC Name: 6-[2-[3-[(4S)-2-amino-6-(fluoromethyl)-4-methyl-1,3-oxazin-4-yl]-4-fluorophenyl]acetyl]-5-(2,2-difluoroethyl)pyridine-3-carbonitrile
• SMILES: C[C@@]1(c2cc(CC(=O)c3ncc(C#N)cc3CC(F)F)ccc2F)C=C(CF)OC(N)=N1
• InChI: InChI=1S/C22H18F4N4O2/c1-22(8-15(9-23)32-21(28)30-22)16-5-12(2-3-17(16)24)6-18(31)20-14(7-19(25)26)4-13(10-27)11-29-20/h2-5,8,11,19H,6-7,9H2,1H3,(H2,28,30)/t22-/m0/s1
• InChIKey: FKAYXLNFOVRJLC-QFIPXVFZSA-N
• XLogP: 3.74
• TPSA: 101.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.40
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-[2-[3-[(4S)-2-amino-6-(fluoromethyl)-4-methyl-1,3-oxazin-4-yl]-4-fluorophenyl]acetyl]-5-(2,2-difluoroethyl)pyridine-3-carbonitrile?

The IUPAC name of 6-[2-[3-[(4S)-2-amino-6-(fluoromethyl)-4-methyl-1,3-oxazin-4-yl]-4-fluorophenyl]acetyl]-5-(2,2-difluoroethyl)pyridine-3-carbonitrile (CID 147515009) is 6-[2-[3-[(4S)-2-amino-6-(fluoromethyl)-4-methyl-1,3-oxazin-4-yl]-4-fluorophenyl]acetyl]-5-(2,2-difluoroethyl)pyridine-3-carbonitrile.

What is the SMILES notation for 6-[2-[3-[(4S)-2-amino-6-(fluoromethyl)-4-methyl-1,3-oxazin-4-yl]-4-fluorophenyl]acetyl]-5-(2,2-difluoroethyl)pyridine-3-carbonitrile?

The canonical SMILES for 6-[2-[3-[(4S)-2-amino-6-(fluoromethyl)-4-methyl-1,3-oxazin-4-yl]-4-fluorophenyl]acetyl]-5-(2,2-difluoroethyl)pyridine-3-carbonitrile is C[C@@]1(c2cc(CC(=O)c3ncc(C#N)cc3CC(F)F)ccc2F)C=C(CF)OC(N)=N1.

What is the InChIKey of 6-[2-[3-[(4S)-2-amino-6-(fluoromethyl)-4-methyl-1,3-oxazin-4-yl]-4-fluorophenyl]acetyl]-5-(2,2-difluoroethyl)pyridine-3-carbonitrile?

The InChIKey is FKAYXLNFOVRJLC-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H18F4N4O2/c1-22(8-15(9-23)32-21(28)30-22)16-5-12(2-3-17(16)24)6-18(31)20-14(7-19(25)26)4-13(10-27)11-29-20/h2-5,8,11,19H,6-7,9H2,1H3,(H2,28,30)/t22-/m0/s1.

What are the key properties of 6-[2-[3-[(4S)-2-amino-6-(fluoromethyl)-4-methyl-1,3-oxazin-4-yl]-4-fluorophenyl]acetyl]-5-(2,2-difluoroethyl)pyridine-3-carbonitrile?

6-[2-[3-[(4S)-2-amino-6-(fluoromethyl)-4-methyl-1,3-oxazin-4-yl]-4-fluorophenyl]acetyl]-5-(2,2-difluoroethyl)pyridine-3-carbonitrile has a molecular weight of 446.40 g/mol, XLogP of 3.74, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[3-[(4S)-2-amino-6-(fluoromethyl)-4-methyl-1,3-oxazin-4-yl]-4-fluorophenyl]acetyl]-5-(2,2-difluoroethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 147515009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).