(3R,6R)-3-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]phenyl]-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-5-amine

C22H19F5N4O2 — CID 135125133

IUPAC(3R,6R)-3-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]phenyl]-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-5-amine
SMILESC#CCOc1cnc(/C(F)=C/c2ccc(F)c([C@]3(C)CO[C@@](C)(C(F)(F)F)C(N)=N3)c2)cn1
InChIInChI=1S/C22H19F5N4O2/c1-4-7-32-18-11-29-17(10-30-18)16(24)9-13-5-6-15(23)14(8-13)20(2)12-33-21(3,19(28)31-20)22(25,26)27/h1,5-6,8-11H,7,12H2,2-3H3,(H2,28,31)/b16-9-/t20-,21+/m0/s1
InChIKeyXPGZWNDZVXGPSB-MUKCZTLISA-N
MW466.41 g/mol
LogP4.02
Rot. Bonds5

About (3R,6R)-3-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]phenyl]-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-5-amine

(3R,6R)-3-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]phenyl]-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-5-amine (PubChem CID 135125133) has the molecular formula C22H19F5N4O2 and a molecular weight of 466.41 g/mol. Its IUPAC name is (3R,6R)-3-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]phenyl]-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-5-amine.

Molecular Properties

Compound Name(3R,6R)-3-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]phenyl]-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-5-amine
PubChem CID135125133
Molecular FormulaC22H19F5N4O2
Molecular Weight466.41 g/mol
Exact Mass466.14
IUPAC Name(3R,6R)-3-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]phenyl]-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-5-amine
SMILESC#CCOc1cnc(/C(F)=C/c2ccc(F)c([C@]3(C)CO[C@@](C)(C(F)(F)F)C(N)=N3)c2)cn1
InChIInChI=1S/C22H19F5N4O2/c1-4-7-32-18-11-29-17(10-30-18)16(24)9-13-5-6-15(23)14(8-13)20(2)12-33-21(3,19(28)31-20)22(25,26)27/h1,5-6,8-11H,7,12H2,2-3H3,(H2,28,31)/b16-9-/t20-,21+/m0/s1
InChIKeyXPGZWNDZVXGPSB-MUKCZTLISA-N
XLogP4.02
TPSA82.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.41
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3R,6R)-3-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]phenyl]-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-5-amine 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

(3R)-3-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]phenyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
CID 135125856
(5R)-5-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]phenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
CID 135126469
US11021493, Example 160
CID 135125680
US11021493, Example 208
CID 135125789
US11021493, Example 167
CID 135126108
US11021493, Example 154
CID 135126139
US11021493, Example 168
CID 135126298
US11021493, Example 165
CID 135126435
(2S)-5,5-difluoro-2-[2-fluoro-5-[5-(fluoromethoxy)pyrazin-2-yl]phenyl]-2-methyl-3,4-dihydropyridin-6-amine
CID 168287605
(2S)-5,5-difluoro-2-[2-fluoro-5-[5-(fluoromethoxy)pyrazin-2-yl]phenyl]-2-(fluoromethyl)-3,4-dihydropyridin-6-amine
CID 168288745
US10246429, Example 253
CID 126555248
US10246429, Example 264
CID 126555287

Frequently Asked Questions

What is the IUPAC name of (3R,6R)-3-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]phenyl]-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-5-amine?
The IUPAC name of (3R,6R)-3-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]phenyl]-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-5-amine (CID 135125133) is (3R,6R)-3-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]phenyl]-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-5-amine.
What is the SMILES notation for (3R,6R)-3-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]phenyl]-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-5-amine?
The canonical SMILES for (3R,6R)-3-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]phenyl]-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-5-amine is C#CCOc1cnc(/C(F)=C/c2ccc(F)c([C@]3(C)CO[C@@](C)(C(F)(F)F)C(N)=N3)c2)cn1.
What is the InChIKey of (3R,6R)-3-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]phenyl]-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-5-amine?
The InChIKey is XPGZWNDZVXGPSB-MUKCZTLISA-N. The full InChI is InChI=1S/C22H19F5N4O2/c1-4-7-32-18-11-29-17(10-30-18)16(24)9-13-5-6-15(23)14(8-13)20(2)12-33-21(3,19(28)31-20)22(25,26)27/h1,5-6,8-11H,7,12H2,2-3H3,(H2,28,31)/b16-9-/t20-,21+/m0/s1.
What are the key properties of (3R,6R)-3-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]phenyl]-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-5-amine?
(3R,6R)-3-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]phenyl]-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-5-amine has a molecular weight of 466.41 g/mol, XLogP of 4.02, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6R)-3-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]phenyl]-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-5-amine is sourced from PubChem (CID 135125133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).