6-[(Z)-2-[3-[(3R,6R)-5-amino-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-3-yl]-4-fluorophenyl]-1-fluoroethenyl]pyridine-3-carbonitrile

C21H17F5N4O — CID 135124644

IUPAC6-[(Z)-2-[3-[(3R,6R)-5-amino-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-3-yl]-4-fluorophenyl]-1-fluoroethenyl]pyridine-3-carbonitrile
SMILESC[C@@]1(c2cc(/C=C(\F)c3ccc(C#N)cn3)ccc2F)CO[C@@](C)(C(F)(F)F)C(N)=N1
InChIInChI=1S/C21H17F5N4O/c1-19(11-31-20(2,18(28)30-19)21(24,25)26)14-7-12(3-5-15(14)22)8-16(23)17-6-4-13(9-27)10-29-17/h3-8,10H,11H2,1-2H3,(H2,28,30)/b16-8-/t19-,20+/m0/s1
InChIKeyXROVXQIOOHYIEI-QMBGAUKWSA-N
MW436.38 g/mol
LogP4.48
Rot. Bonds3

About 6-[(Z)-2-[3-[(3R,6R)-5-amino-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-3-yl]-4-fluorophenyl]-1-fluoroethenyl]pyridine-3-carbonitrile

6-[(Z)-2-[3-[(3R,6R)-5-amino-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-3-yl]-4-fluorophenyl]-1-fluoroethenyl]pyridine-3-carbonitrile (PubChem CID 135124644) has the molecular formula C21H17F5N4O and a molecular weight of 436.38 g/mol. Its IUPAC name is 6-[(Z)-2-[3-[(3R,6R)-5-amino-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-3-yl]-4-fluorophenyl]-1-fluoroethenyl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[(Z)-2-[3-[(3R,6R)-5-amino-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-3-yl]-4-fluorophenyl]-1-fluoroethenyl]pyridine-3-carbonitrile
PubChem CID135124644
Molecular FormulaC21H17F5N4O
Molecular Weight436.38 g/mol
Exact Mass436.13
IUPAC Name6-[(Z)-2-[3-[(3R,6R)-5-amino-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-3-yl]-4-fluorophenyl]-1-fluoroethenyl]pyridine-3-carbonitrile
SMILESC[C@@]1(c2cc(/C=C(\F)c3ccc(C#N)cn3)ccc2F)CO[C@@](C)(C(F)(F)F)C(N)=N1
InChIInChI=1S/C21H17F5N4O/c1-19(11-31-20(2,18(28)30-19)21(24,25)26)14-7-12(3-5-15(14)22)8-16(23)17-6-4-13(9-27)10-29-17/h3-8,10H,11H2,1-2H3,(H2,28,30)/b16-8-/t19-,20+/m0/s1
InChIKeyXROVXQIOOHYIEI-QMBGAUKWSA-N
XLogP4.48
TPSA84.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.38
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 6-[(Z)-2-[3-[(3R,6R)-5-amino-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-3-yl]-4-fluorophenyl]-1-fluoroethenyl]pyridine-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[(Z)-2-[3-[(3R,6R)-5-amino-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-3-yl]-4-fluorophenyl]-1-fluoroethenyl]pyridine-3-carbonitrile?
The IUPAC name of 6-[(Z)-2-[3-[(3R,6R)-5-amino-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-3-yl]-4-fluorophenyl]-1-fluoroethenyl]pyridine-3-carbonitrile (CID 135124644) is 6-[(Z)-2-[3-[(3R,6R)-5-amino-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-3-yl]-4-fluorophenyl]-1-fluoroethenyl]pyridine-3-carbonitrile.
What is the SMILES notation for 6-[(Z)-2-[3-[(3R,6R)-5-amino-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-3-yl]-4-fluorophenyl]-1-fluoroethenyl]pyridine-3-carbonitrile?
The canonical SMILES for 6-[(Z)-2-[3-[(3R,6R)-5-amino-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-3-yl]-4-fluorophenyl]-1-fluoroethenyl]pyridine-3-carbonitrile is C[C@@]1(c2cc(/C=C(\F)c3ccc(C#N)cn3)ccc2F)CO[C@@](C)(C(F)(F)F)C(N)=N1.
What is the InChIKey of 6-[(Z)-2-[3-[(3R,6R)-5-amino-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-3-yl]-4-fluorophenyl]-1-fluoroethenyl]pyridine-3-carbonitrile?
The InChIKey is XROVXQIOOHYIEI-QMBGAUKWSA-N. The full InChI is InChI=1S/C21H17F5N4O/c1-19(11-31-20(2,18(28)30-19)21(24,25)26)14-7-12(3-5-15(14)22)8-16(23)17-6-4-13(9-27)10-29-17/h3-8,10H,11H2,1-2H3,(H2,28,30)/b16-8-/t19-,20+/m0/s1.
What are the key properties of 6-[(Z)-2-[3-[(3R,6R)-5-amino-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-3-yl]-4-fluorophenyl]-1-fluoroethenyl]pyridine-3-carbonitrile?
6-[(Z)-2-[3-[(3R,6R)-5-amino-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-3-yl]-4-fluorophenyl]-1-fluoroethenyl]pyridine-3-carbonitrile has a molecular weight of 436.38 g/mol, XLogP of 4.48, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(Z)-2-[3-[(3R,6R)-5-amino-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-3-yl]-4-fluorophenyl]-1-fluoroethenyl]pyridine-3-carbonitrile is sourced from PubChem (CID 135124644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).