8-[3-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4,5-difluoroanilino]-1,7-naphthyridine-3-carbonitrile

C21H15F5N6O — CID 90372912

About 8-[3-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4,5-difluoroanilino]-1,7-naphthyridine-3-carbonitrile

8-[3-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4,5-difluoroanilino]-1,7-naphthyridine-3-carbonitrile (PubChem CID 90372912) has the molecular formula C21H15F5N6O and a molecular weight of 462.38 g/mol. Its IUPAC name is 8-[3-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4,5-difluoroanilino]-1,7-naphthyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 8-[3-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4,5-difluoroanilino]-1,7-naphthyridine-3-carbonitrile
• PubChem CID: 90372912
• Molecular Formula: C21H15F5N6O
• Molecular Weight: 462.38 g/mol
• Exact Mass: 462.12
• IUPAC Name: 8-[3-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4,5-difluoroanilino]-1,7-naphthyridine-3-carbonitrile
• SMILES: C[C@@]1(c2cc(Nc3nccc4cc(C#N)cnc34)cc(F)c2F)C[C@@H](C(F)(F)F)OC(N)=N1
• InChI: InChI=1S/C21H15F5N6O/c1-20(7-15(21(24,25)26)33-19(28)32-20)13-5-12(6-14(22)16(13)23)31-18-17-11(2-3-29-18)4-10(8-27)9-30-17/h2-6,9,15H,7H2,1H3,(H2,28,32)(H,29,31)/t15-,20-/m0/s1
• InChIKey: SWFXRUVBVUKMPN-YWZLYKJASA-N
• XLogP: 4.40
• TPSA: 109.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	462.38
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 8-[3-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4,5-difluoroanilino]-1,7-naphthyridine-3-carbonitrile?

The IUPAC name of 8-[3-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4,5-difluoroanilino]-1,7-naphthyridine-3-carbonitrile (CID 90372912) is 8-[3-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4,5-difluoroanilino]-1,7-naphthyridine-3-carbonitrile.

What is the SMILES notation for 8-[3-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4,5-difluoroanilino]-1,7-naphthyridine-3-carbonitrile?

The canonical SMILES for 8-[3-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4,5-difluoroanilino]-1,7-naphthyridine-3-carbonitrile is C[C@@]1(c2cc(Nc3nccc4cc(C#N)cnc34)cc(F)c2F)C[C@@H](C(F)(F)F)OC(N)=N1.

What is the InChIKey of 8-[3-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4,5-difluoroanilino]-1,7-naphthyridine-3-carbonitrile?

The InChIKey is SWFXRUVBVUKMPN-YWZLYKJASA-N. The full InChI is InChI=1S/C21H15F5N6O/c1-20(7-15(21(24,25)26)33-19(28)32-20)13-5-12(6-14(22)16(13)23)31-18-17-11(2-3-29-18)4-10(8-27)9-30-17/h2-6,9,15H,7H2,1H3,(H2,28,32)(H,29,31)/t15-,20-/m0/s1.

What are the key properties of 8-[3-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4,5-difluoroanilino]-1,7-naphthyridine-3-carbonitrile?

8-[3-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4,5-difluoroanilino]-1,7-naphthyridine-3-carbonitrile has a molecular weight of 462.38 g/mol, XLogP of 4.40, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[3-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4,5-difluoroanilino]-1,7-naphthyridine-3-carbonitrile is sourced from PubChem (CID 90372912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).