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

C20H15F4N7O — CID 78320809

IUPAC8-[[5-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-6-fluoro-3-pyridinyl]amino]-1,7-naphthyridine-3-carbonitrile
SMILESC[C@@]1(c2cc(Nc3nccc4cc(C#N)cnc34)cnc2F)C[C@@H](C(F)(F)F)OC(N)=N1
InChIInChI=1S/C20H15F4N7O/c1-19(6-14(20(22,23)24)32-18(26)31-19)13-5-12(9-29-16(13)21)30-17-15-11(2-3-27-17)4-10(7-25)8-28-15/h2-5,8-9,14H,6H2,1H3,(H2,26,31)(H,27,30)/t14-,19-/m0/s1
InChIKeyVFSFJNSLXGLHOI-LIRRHRJNSA-N
MW445.38 g/mol
LogP3.66
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]-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]-1,7-naphthyridine-3-carbonitrile (PubChem CID 78320809) has the molecular formula C20H15F4N7O and a molecular weight of 445.38 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]-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]-1,7-naphthyridine-3-carbonitrile
PubChem CID78320809
Molecular FormulaC20H15F4N7O
Molecular Weight445.38 g/mol
Exact Mass445.13
IUPAC Name8-[[5-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-6-fluoro-3-pyridinyl]amino]-1,7-naphthyridine-3-carbonitrile
SMILESC[C@@]1(c2cc(Nc3nccc4cc(C#N)cnc34)cnc2F)C[C@@H](C(F)(F)F)OC(N)=N1
InChIInChI=1S/C20H15F4N7O/c1-19(6-14(20(22,23)24)32-18(26)31-19)13-5-12(9-29-16(13)21)30-17-15-11(2-3-27-17)4-10(7-25)8-28-15/h2-5,8-9,14H,6H2,1H3,(H2,26,31)(H,27,30)/t14-,19-/m0/s1
InChIKeyVFSFJNSLXGLHOI-LIRRHRJNSA-N
XLogP3.66
TPSA122.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.38
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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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]-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]-1,7-naphthyridine-3-carbonitrile (CID 78320809) is 8-[[5-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-6-fluoro-3-pyridinyl]amino]-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]-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]-1,7-naphthyridine-3-carbonitrile is C[C@@]1(c2cc(Nc3nccc4cc(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]-1,7-naphthyridine-3-carbonitrile?
The InChIKey is VFSFJNSLXGLHOI-LIRRHRJNSA-N. The full InChI is InChI=1S/C20H15F4N7O/c1-19(6-14(20(22,23)24)32-18(26)31-19)13-5-12(9-29-16(13)21)30-17-15-11(2-3-27-17)4-10(7-25)8-28-15/h2-5,8-9,14H,6H2,1H3,(H2,26,31)(H,27,30)/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]-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]-1,7-naphthyridine-3-carbonitrile has a molecular weight of 445.38 g/mol, XLogP of 3.66, 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]-1,7-naphthyridine-3-carbonitrile is sourced from PubChem (CID 78320809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).