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

C20H16F5N5O — CID 135125057

IUPAC5-[(Z)-2-[3-[(3R,6R)-5-amino-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-3-yl]-4-fluorophenyl]-1-fluoroethenyl]pyrazine-2-carbonitrile
SMILESC[C@@]1(c2cc(/C=C(\F)c3cnc(C#N)cn3)ccc2F)CO[C@@](C)(C(F)(F)F)C(N)=N1
InChIInChI=1S/C20H16F5N5O/c1-18(10-31-19(2,17(27)30-18)20(23,24)25)13-5-11(3-4-14(13)21)6-15(22)16-9-28-12(7-26)8-29-16/h3-6,8-9H,10H2,1-2H3,(H2,27,30)/b15-6-/t18-,19+/m0/s1
InChIKeyMRJDCHZAQCMNRN-DRRIMPMXSA-N
MW437.37 g/mol
LogP3.88
Rot. Bonds3

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

5-[(Z)-2-[3-[(3R,6R)-5-amino-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-3-yl]-4-fluorophenyl]-1-fluoroethenyl]pyrazine-2-carbonitrile (PubChem CID 135125057) has the molecular formula C20H16F5N5O and a molecular weight of 437.37 g/mol. Its IUPAC name is 5-[(Z)-2-[3-[(3R,6R)-5-amino-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-3-yl]-4-fluorophenyl]-1-fluoroethenyl]pyrazine-2-carbonitrile.

Molecular Properties

Compound Name5-[(Z)-2-[3-[(3R,6R)-5-amino-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-3-yl]-4-fluorophenyl]-1-fluoroethenyl]pyrazine-2-carbonitrile
PubChem CID135125057
Molecular FormulaC20H16F5N5O
Molecular Weight437.37 g/mol
Exact Mass437.13
IUPAC Name5-[(Z)-2-[3-[(3R,6R)-5-amino-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-3-yl]-4-fluorophenyl]-1-fluoroethenyl]pyrazine-2-carbonitrile
SMILESC[C@@]1(c2cc(/C=C(\F)c3cnc(C#N)cn3)ccc2F)CO[C@@](C)(C(F)(F)F)C(N)=N1
InChIInChI=1S/C20H16F5N5O/c1-18(10-31-19(2,17(27)30-18)20(23,24)25)13-5-11(3-4-14(13)21)6-15(22)16-9-28-12(7-26)8-29-16/h3-6,8-9H,10H2,1-2H3,(H2,27,30)/b15-6-/t18-,19+/m0/s1
InChIKeyMRJDCHZAQCMNRN-DRRIMPMXSA-N
XLogP3.88
TPSA97.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.37
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 66547661
CID 66547661
CID 135124643
CID 135124643
CID 135124644
CID 135124644
CID 135124648
CID 135124648
CID 135124663
CID 135124663
CID 135124768
CID 135124768
CID 135124968
CID 135124968
CID 135124975
CID 135124975
CID 135125005
CID 135125005
CID 135125133
CID 135125133
CID 135125292
CID 135125292
CID 135125300
CID 135125300

Frequently Asked Questions

What is the IUPAC name of 5-[(Z)-2-[3-[(3R,6R)-5-amino-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-3-yl]-4-fluorophenyl]-1-fluoroethenyl]pyrazine-2-carbonitrile?
The IUPAC name of 5-[(Z)-2-[3-[(3R,6R)-5-amino-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-3-yl]-4-fluorophenyl]-1-fluoroethenyl]pyrazine-2-carbonitrile (CID 135125057) is 5-[(Z)-2-[3-[(3R,6R)-5-amino-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-3-yl]-4-fluorophenyl]-1-fluoroethenyl]pyrazine-2-carbonitrile.
What is the SMILES notation for 5-[(Z)-2-[3-[(3R,6R)-5-amino-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-3-yl]-4-fluorophenyl]-1-fluoroethenyl]pyrazine-2-carbonitrile?
The canonical SMILES for 5-[(Z)-2-[3-[(3R,6R)-5-amino-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-3-yl]-4-fluorophenyl]-1-fluoroethenyl]pyrazine-2-carbonitrile is C[C@@]1(c2cc(/C=C(\F)c3cnc(C#N)cn3)ccc2F)CO[C@@](C)(C(F)(F)F)C(N)=N1.
What is the InChIKey of 5-[(Z)-2-[3-[(3R,6R)-5-amino-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-3-yl]-4-fluorophenyl]-1-fluoroethenyl]pyrazine-2-carbonitrile?
The InChIKey is MRJDCHZAQCMNRN-DRRIMPMXSA-N. The full InChI is InChI=1S/C20H16F5N5O/c1-18(10-31-19(2,17(27)30-18)20(23,24)25)13-5-11(3-4-14(13)21)6-15(22)16-9-28-12(7-26)8-29-16/h3-6,8-9H,10H2,1-2H3,(H2,27,30)/b15-6-/t18-,19+/m0/s1.
What are the key properties of 5-[(Z)-2-[3-[(3R,6R)-5-amino-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-3-yl]-4-fluorophenyl]-1-fluoroethenyl]pyrazine-2-carbonitrile?
5-[(Z)-2-[3-[(3R,6R)-5-amino-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-3-yl]-4-fluorophenyl]-1-fluoroethenyl]pyrazine-2-carbonitrile has a molecular weight of 437.37 g/mol, XLogP of 3.88, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(Z)-2-[3-[(3R,6R)-5-amino-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-3-yl]-4-fluorophenyl]-1-fluoroethenyl]pyrazine-2-carbonitrile is sourced from PubChem (CID 135125057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).