6-[2-[3-[(4S,6S)-2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]ethynyl]pyridine-3-carbonitrile

C20H13F5N4O — CID 86279155

IUPAC6-[2-[3-[(4S,6S)-2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]ethynyl]pyridine-3-carbonitrile
SMILESN#Cc1ccc(C#Cc2ccc(F)c([C@]3(CF)C[C@@H](C(F)(F)F)OC(N)=N3)c2)nc1
InChIInChI=1S/C20H13F5N4O/c21-11-19(8-17(20(23,24)25)30-18(27)29-19)15-7-12(3-6-16(15)22)1-4-14-5-2-13(9-26)10-28-14/h2-3,5-7,10,17H,8,11H2,(H2,27,29)/t17-,19+/m0/s1
InChIKeyKXGLPHKAHQSZAZ-PKOBYXMFSA-N
MW420.34 g/mol
LogP3.32
Rot. Bonds2

About 6-[2-[3-[(4S,6S)-2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]ethynyl]pyridine-3-carbonitrile

6-[2-[3-[(4S,6S)-2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]ethynyl]pyridine-3-carbonitrile (PubChem CID 86279155) has the molecular formula C20H13F5N4O and a molecular weight of 420.34 g/mol. Its IUPAC name is 6-[2-[3-[(4S,6S)-2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]ethynyl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[2-[3-[(4S,6S)-2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]ethynyl]pyridine-3-carbonitrile
PubChem CID86279155
Molecular FormulaC20H13F5N4O
Molecular Weight420.34 g/mol
Exact Mass420.10
IUPAC Name6-[2-[3-[(4S,6S)-2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]ethynyl]pyridine-3-carbonitrile
SMILESN#Cc1ccc(C#Cc2ccc(F)c([C@]3(CF)C[C@@H](C(F)(F)F)OC(N)=N3)c2)nc1
InChIInChI=1S/C20H13F5N4O/c21-11-19(8-17(20(23,24)25)30-18(27)29-19)15-7-12(3-6-16(15)22)1-4-14-5-2-13(9-26)10-28-14/h2-3,5-7,10,17H,8,11H2,(H2,27,29)/t17-,19+/m0/s1
InChIKeyKXGLPHKAHQSZAZ-PKOBYXMFSA-N
XLogP3.32
TPSA84.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.34
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 6-[2-[3-[(4S,6S)-2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]ethynyl]pyridine-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[2-[3-[(4S,6S)-2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]ethynyl]pyridine-3-carbonitrile?
The IUPAC name of 6-[2-[3-[(4S,6S)-2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]ethynyl]pyridine-3-carbonitrile (CID 86279155) is 6-[2-[3-[(4S,6S)-2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]ethynyl]pyridine-3-carbonitrile.
What is the SMILES notation for 6-[2-[3-[(4S,6S)-2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]ethynyl]pyridine-3-carbonitrile?
The canonical SMILES for 6-[2-[3-[(4S,6S)-2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]ethynyl]pyridine-3-carbonitrile is N#Cc1ccc(C#Cc2ccc(F)c([C@]3(CF)C[C@@H](C(F)(F)F)OC(N)=N3)c2)nc1.
What is the InChIKey of 6-[2-[3-[(4S,6S)-2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]ethynyl]pyridine-3-carbonitrile?
The InChIKey is KXGLPHKAHQSZAZ-PKOBYXMFSA-N. The full InChI is InChI=1S/C20H13F5N4O/c21-11-19(8-17(20(23,24)25)30-18(27)29-19)15-7-12(3-6-16(15)22)1-4-14-5-2-13(9-26)10-28-14/h2-3,5-7,10,17H,8,11H2,(H2,27,29)/t17-,19+/m0/s1.
What are the key properties of 6-[2-[3-[(4S,6S)-2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]ethynyl]pyridine-3-carbonitrile?
6-[2-[3-[(4S,6S)-2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]ethynyl]pyridine-3-carbonitrile has a molecular weight of 420.34 g/mol, XLogP of 3.32, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[3-[(4S,6S)-2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]ethynyl]pyridine-3-carbonitrile is sourced from PubChem (CID 86279155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).