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

C21H14F6N6O — CID 86732246

IUPAC8-[3-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4,5-difluoroanilino]-5-fluoro-1,7-naphthyridine-3-carbonitrile
SMILESC[C@@]1(c2cc(Nc3ncc(F)c4cc(C#N)cnc34)cc(F)c2F)C[C@@H](C(F)(F)F)OC(N)=N1
InChIInChI=1S/C21H14F6N6O/c1-20(5-15(21(25,26)27)34-19(29)33-20)12-3-10(4-13(22)16(12)24)32-18-17-11(14(23)8-31-18)2-9(6-28)7-30-17/h2-4,7-8,15H,5H2,1H3,(H2,29,33)(H,31,32)/t15-,20-/m0/s1
InChIKeyURUUZKVGBQRBGH-YWZLYKJASA-N
MW480.37 g/mol
LogP4.54
Rot. Bonds3

About 8-[3-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4,5-difluoroanilino]-5-fluoro-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]-5-fluoro-1,7-naphthyridine-3-carbonitrile (PubChem CID 86732246) has the molecular formula C21H14F6N6O and a molecular weight of 480.37 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]-5-fluoro-1,7-naphthyridine-3-carbonitrile.

Molecular Properties

Compound Name8-[3-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4,5-difluoroanilino]-5-fluoro-1,7-naphthyridine-3-carbonitrile
PubChem CID86732246
Molecular FormulaC21H14F6N6O
Molecular Weight480.37 g/mol
Exact Mass480.11
IUPAC Name8-[3-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4,5-difluoroanilino]-5-fluoro-1,7-naphthyridine-3-carbonitrile
SMILESC[C@@]1(c2cc(Nc3ncc(F)c4cc(C#N)cnc34)cc(F)c2F)C[C@@H](C(F)(F)F)OC(N)=N1
InChIInChI=1S/C21H14F6N6O/c1-20(5-15(21(25,26)27)34-19(29)33-20)12-3-10(4-13(22)16(12)24)32-18-17-11(14(23)8-31-18)2-9(6-28)7-30-17/h2-4,7-8,15H,5H2,1H3,(H2,29,33)(H,31,32)/t15-,20-/m0/s1
InChIKeyURUUZKVGBQRBGH-YWZLYKJASA-N
XLogP4.54
TPSA109.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.37
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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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]-5-fluoro-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]-5-fluoro-1,7-naphthyridine-3-carbonitrile (CID 86732246) is 8-[3-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4,5-difluoroanilino]-5-fluoro-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]-5-fluoro-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]-5-fluoro-1,7-naphthyridine-3-carbonitrile is C[C@@]1(c2cc(Nc3ncc(F)c4cc(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]-5-fluoro-1,7-naphthyridine-3-carbonitrile?
The InChIKey is URUUZKVGBQRBGH-YWZLYKJASA-N. The full InChI is InChI=1S/C21H14F6N6O/c1-20(5-15(21(25,26)27)34-19(29)33-20)12-3-10(4-13(22)16(12)24)32-18-17-11(14(23)8-31-18)2-9(6-28)7-30-17/h2-4,7-8,15H,5H2,1H3,(H2,29,33)(H,31,32)/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]-5-fluoro-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]-5-fluoro-1,7-naphthyridine-3-carbonitrile has a molecular weight of 480.37 g/mol, XLogP of 4.54, 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]-5-fluoro-1,7-naphthyridine-3-carbonitrile is sourced from PubChem (CID 86732246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).