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

C20H14F5N7O — CID 86732134

IUPAC8-[[5-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-6-fluoro-3-pyridinyl]amino]-5-fluoro-1,7-naphthyridine-3-carbonitrile
SMILESC[C@@]1(c2cc(Nc3ncc(F)c4cc(C#N)cnc34)cnc2F)C[C@@H](C(F)(F)F)OC(N)=N1
InChIInChI=1S/C20H14F5N7O/c1-19(4-14(20(23,24)25)33-18(27)32-19)12-3-10(7-29-16(12)22)31-17-15-11(13(21)8-30-17)2-9(5-26)6-28-15/h2-3,6-8,14H,4H2,1H3,(H2,27,32)(H,30,31)/t14-,19-/m0/s1
InChIKeyONSSCAPLXLEXND-LIRRHRJNSA-N
MW463.37 g/mol
LogP3.80
Rot. Bonds3

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

8-[[5-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-6-fluoro-3-pyridinyl]amino]-5-fluoro-1,7-naphthyridine-3-carbonitrile (PubChem CID 86732134) has the molecular formula C20H14F5N7O and a molecular weight of 463.37 g/mol. Its IUPAC name is 8-[[5-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-6-fluoro-3-pyridinyl]amino]-5-fluoro-1,7-naphthyridine-3-carbonitrile.

Molecular Properties

Compound Name8-[[5-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-6-fluoro-3-pyridinyl]amino]-5-fluoro-1,7-naphthyridine-3-carbonitrile
PubChem CID86732134
Molecular FormulaC20H14F5N7O
Molecular Weight463.37 g/mol
Exact Mass463.12
IUPAC Name8-[[5-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-6-fluoro-3-pyridinyl]amino]-5-fluoro-1,7-naphthyridine-3-carbonitrile
SMILESC[C@@]1(c2cc(Nc3ncc(F)c4cc(C#N)cnc34)cnc2F)C[C@@H](C(F)(F)F)OC(N)=N1
InChIInChI=1S/C20H14F5N7O/c1-19(4-14(20(23,24)25)33-18(27)32-19)12-3-10(7-29-16(12)22)31-17-15-11(13(21)8-30-17)2-9(5-26)6-28-15/h2-3,6-8,14H,4H2,1H3,(H2,27,32)(H,30,31)/t14-,19-/m0/s1
InChIKeyONSSCAPLXLEXND-LIRRHRJNSA-N
XLogP3.80
TPSA122.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.37
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-[[5-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-6-fluoro-3-pyridinyl]amino]-5-fluoro-1,7-naphthyridine-3-carbonitrile?
The IUPAC name of 8-[[5-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-6-fluoro-3-pyridinyl]amino]-5-fluoro-1,7-naphthyridine-3-carbonitrile (CID 86732134) is 8-[[5-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-6-fluoro-3-pyridinyl]amino]-5-fluoro-1,7-naphthyridine-3-carbonitrile.
What is the SMILES notation for 8-[[5-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-6-fluoro-3-pyridinyl]amino]-5-fluoro-1,7-naphthyridine-3-carbonitrile?
The canonical SMILES for 8-[[5-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-6-fluoro-3-pyridinyl]amino]-5-fluoro-1,7-naphthyridine-3-carbonitrile is C[C@@]1(c2cc(Nc3ncc(F)c4cc(C#N)cnc34)cnc2F)C[C@@H](C(F)(F)F)OC(N)=N1.
What is the InChIKey of 8-[[5-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-6-fluoro-3-pyridinyl]amino]-5-fluoro-1,7-naphthyridine-3-carbonitrile?
The InChIKey is ONSSCAPLXLEXND-LIRRHRJNSA-N. The full InChI is InChI=1S/C20H14F5N7O/c1-19(4-14(20(23,24)25)33-18(27)32-19)12-3-10(7-29-16(12)22)31-17-15-11(13(21)8-30-17)2-9(5-26)6-28-15/h2-3,6-8,14H,4H2,1H3,(H2,27,32)(H,30,31)/t14-,19-/m0/s1.
What are the key properties of 8-[[5-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-6-fluoro-3-pyridinyl]amino]-5-fluoro-1,7-naphthyridine-3-carbonitrile?
8-[[5-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-6-fluoro-3-pyridinyl]amino]-5-fluoro-1,7-naphthyridine-3-carbonitrile has a molecular weight of 463.37 g/mol, XLogP of 3.80, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[5-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-6-fluoro-3-pyridinyl]amino]-5-fluoro-1,7-naphthyridine-3-carbonitrile is sourced from PubChem (CID 86732134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).