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

C21H14F6N6O — CID 78321123

IUPAC8-[3-[(4S,6S)-2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluoroanilino]-5-fluoro-1,7-naphthyridine-3-carbonitrile
SMILESN#Cc1cnc2c(Nc3ccc(F)c([C@]4(CF)C[C@@H](C(F)(F)F)OC(N)=N4)c3)ncc(F)c2c1
InChIInChI=1S/C21H14F6N6O/c22-9-20(5-16(21(25,26)27)34-19(29)33-20)13-4-11(1-2-14(13)23)32-18-17-12(15(24)8-31-18)3-10(6-28)7-30-17/h1-4,7-8,16H,5,9H2,(H2,29,33)(H,31,32)/t16-,20+/m0/s1
InChIKeyLWXHQLQQXIEDPY-OXJNMPFZSA-N
MW480.37 g/mol
LogP4.35
Rot. Bonds4

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

8-[3-[(4S,6S)-2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluoroanilino]-5-fluoro-1,7-naphthyridine-3-carbonitrile (PubChem CID 78321123) 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-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluoroanilino]-5-fluoro-1,7-naphthyridine-3-carbonitrile.

Molecular Properties

Compound Name8-[3-[(4S,6S)-2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluoroanilino]-5-fluoro-1,7-naphthyridine-3-carbonitrile
PubChem CID78321123
Molecular FormulaC21H14F6N6O
Molecular Weight480.37 g/mol
Exact Mass480.11
IUPAC Name8-[3-[(4S,6S)-2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluoroanilino]-5-fluoro-1,7-naphthyridine-3-carbonitrile
SMILESN#Cc1cnc2c(Nc3ccc(F)c([C@]4(CF)C[C@@H](C(F)(F)F)OC(N)=N4)c3)ncc(F)c2c1
InChIInChI=1S/C21H14F6N6O/c22-9-20(5-16(21(25,26)27)34-19(29)33-20)13-4-11(1-2-14(13)23)32-18-17-12(15(24)8-31-18)3-10(6-28)7-30-17/h1-4,7-8,16H,5,9H2,(H2,29,33)(H,31,32)/t16-,20+/m0/s1
InChIKeyLWXHQLQQXIEDPY-OXJNMPFZSA-N
XLogP4.35
TPSA109.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.37
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 8-[3-[(4S,6S)-2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluoroanilino]-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-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluoroanilino]-5-fluoro-1,7-naphthyridine-3-carbonitrile?
The IUPAC name of 8-[3-[(4S,6S)-2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluoroanilino]-5-fluoro-1,7-naphthyridine-3-carbonitrile (CID 78321123) is 8-[3-[(4S,6S)-2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluoroanilino]-5-fluoro-1,7-naphthyridine-3-carbonitrile.
What is the SMILES notation for 8-[3-[(4S,6S)-2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluoroanilino]-5-fluoro-1,7-naphthyridine-3-carbonitrile?
The canonical SMILES for 8-[3-[(4S,6S)-2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluoroanilino]-5-fluoro-1,7-naphthyridine-3-carbonitrile is N#Cc1cnc2c(Nc3ccc(F)c([C@]4(CF)C[C@@H](C(F)(F)F)OC(N)=N4)c3)ncc(F)c2c1.
What is the InChIKey of 8-[3-[(4S,6S)-2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluoroanilino]-5-fluoro-1,7-naphthyridine-3-carbonitrile?
The InChIKey is LWXHQLQQXIEDPY-OXJNMPFZSA-N. The full InChI is InChI=1S/C21H14F6N6O/c22-9-20(5-16(21(25,26)27)34-19(29)33-20)13-4-11(1-2-14(13)23)32-18-17-12(15(24)8-31-18)3-10(6-28)7-30-17/h1-4,7-8,16H,5,9H2,(H2,29,33)(H,31,32)/t16-,20+/m0/s1.
What are the key properties of 8-[3-[(4S,6S)-2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluoroanilino]-5-fluoro-1,7-naphthyridine-3-carbonitrile?
8-[3-[(4S,6S)-2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluoroanilino]-5-fluoro-1,7-naphthyridine-3-carbonitrile has a molecular weight of 480.37 g/mol, XLogP of 4.35, 4 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-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluoroanilino]-5-fluoro-1,7-naphthyridine-3-carbonitrile is sourced from PubChem (CID 78321123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).