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

C18H13F3N4OS — CID 118599924

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

6-[2-[5-[(4R,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]thiophen-3-yl]ethynyl]pyridine-3-carbonitrile (PubChem CID 118599924) has the molecular formula C18H13F3N4OS and a molecular weight of 390.39 g/mol. Its IUPAC name is 6-[2-[5-[(4R,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]thiophen-3-yl]ethynyl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-[2-[5-[(4R,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]thiophen-3-yl]ethynyl]pyridine-3-carbonitrile
• PubChem CID: 118599924
• Molecular Formula: C18H13F3N4OS
• Molecular Weight: 390.39 g/mol
• Exact Mass: 390.08
• IUPAC Name: 6-[2-[5-[(4R,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]thiophen-3-yl]ethynyl]pyridine-3-carbonitrile
• SMILES: C[C@]1(c2cc(C#Cc3ccc(C#N)cn3)cs2)C[C@@H](C(F)(F)F)OC(N)=N1
• InChI: InChI=1S/C18H13F3N4OS/c1-17(7-14(18(19,20)21)26-16(23)25-17)15-6-11(10-27-15)2-4-13-5-3-12(8-22)9-24-13/h3,5-6,9-10,14H,7H2,1H3,(H2,23,25)/t14-,17+/m0/s1
• InChIKey: MJXSRYRFJYBGSV-WMLDXEAASA-N
• XLogP: 3.30
• TPSA: 84.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 1
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	390.39
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[2-[5-[(4R,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]thiophen-3-yl]ethynyl]pyridine-3-carbonitrile?

The IUPAC name of 6-[2-[5-[(4R,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]thiophen-3-yl]ethynyl]pyridine-3-carbonitrile (CID 118599924) is 6-[2-[5-[(4R,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]thiophen-3-yl]ethynyl]pyridine-3-carbonitrile.

What is the SMILES notation for 6-[2-[5-[(4R,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]thiophen-3-yl]ethynyl]pyridine-3-carbonitrile?

The canonical SMILES for 6-[2-[5-[(4R,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]thiophen-3-yl]ethynyl]pyridine-3-carbonitrile is C[C@]1(c2cc(C#Cc3ccc(C#N)cn3)cs2)C[C@@H](C(F)(F)F)OC(N)=N1.

What is the InChIKey of 6-[2-[5-[(4R,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]thiophen-3-yl]ethynyl]pyridine-3-carbonitrile?

The InChIKey is MJXSRYRFJYBGSV-WMLDXEAASA-N. The full InChI is InChI=1S/C18H13F3N4OS/c1-17(7-14(18(19,20)21)26-16(23)25-17)15-6-11(10-27-15)2-4-13-5-3-12(8-22)9-24-13/h3,5-6,9-10,14H,7H2,1H3,(H2,23,25)/t14-,17+/m0/s1.

What are the key properties of 6-[2-[5-[(4R,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]thiophen-3-yl]ethynyl]pyridine-3-carbonitrile?

6-[2-[5-[(4R,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]thiophen-3-yl]ethynyl]pyridine-3-carbonitrile has a molecular weight of 390.39 g/mol, XLogP of 3.30, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[5-[(4R,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]thiophen-3-yl]ethynyl]pyridine-3-carbonitrile is sourced from PubChem (CID 118599924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).