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

C20H16F4N4O2 — CID 135125005

IUPAC(4R)-5,5-difluoro-4-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]phenyl]-4-methyl-6H-1,3-oxazin-2-amine
SMILESC#CCOc1cnc(/C(F)=C/c2ccc(F)c([C@@]3(C)N=C(N)OCC3(F)F)c2)cn1
InChIInChI=1S/C20H16F4N4O2/c1-3-6-29-17-10-26-16(9-27-17)15(22)8-12-4-5-14(21)13(7-12)19(2)20(23,24)11-30-18(25)28-19/h1,4-5,7-10H,6,11H2,2H3,(H2,25,28)/b15-8-/t19-/m1/s1
InChIKeyXLKHOYHEXCDRDK-MPCIYJAUSA-N
MW420.37 g/mol
LogP3.29
Rot. Bonds5

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

(4R)-5,5-difluoro-4-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]phenyl]-4-methyl-6H-1,3-oxazin-2-amine (PubChem CID 135125005) has the molecular formula C20H16F4N4O2 and a molecular weight of 420.37 g/mol. Its IUPAC name is (4R)-5,5-difluoro-4-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]phenyl]-4-methyl-6H-1,3-oxazin-2-amine.

Molecular Properties

Compound Name(4R)-5,5-difluoro-4-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]phenyl]-4-methyl-6H-1,3-oxazin-2-amine
PubChem CID135125005
Molecular FormulaC20H16F4N4O2
Molecular Weight420.37 g/mol
Exact Mass420.12
IUPAC Name(4R)-5,5-difluoro-4-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]phenyl]-4-methyl-6H-1,3-oxazin-2-amine
SMILESC#CCOc1cnc(/C(F)=C/c2ccc(F)c([C@@]3(C)N=C(N)OCC3(F)F)c2)cn1
InChIInChI=1S/C20H16F4N4O2/c1-3-6-29-17-10-26-16(9-27-17)15(22)8-12-4-5-14(21)13(7-12)19(2)20(23,24)11-30-18(25)28-19/h1,4-5,7-10H,6,11H2,2H3,(H2,25,28)/b15-8-/t19-/m1/s1
InChIKeyXLKHOYHEXCDRDK-MPCIYJAUSA-N
XLogP3.29
TPSA82.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.37
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Related Compounds

CID 71718352
CID 71718352
CID 135125856
CID 135125856
CID 118678226
CID 118678226
CID 135126469
CID 135126469
CID 90372825
CID 90372825
CID 135125680
CID 135125680
CID 135125686
CID 135125686
CID 135125789
CID 135125789
CID 135126108
CID 135126108
CID 135126139
CID 135126139
CID 135126298
CID 135126298
CID 135126435
CID 135126435

Frequently Asked Questions

What is the IUPAC name of (4R)-5,5-difluoro-4-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]phenyl]-4-methyl-6H-1,3-oxazin-2-amine?
The IUPAC name of (4R)-5,5-difluoro-4-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]phenyl]-4-methyl-6H-1,3-oxazin-2-amine (CID 135125005) is (4R)-5,5-difluoro-4-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]phenyl]-4-methyl-6H-1,3-oxazin-2-amine.
What is the SMILES notation for (4R)-5,5-difluoro-4-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]phenyl]-4-methyl-6H-1,3-oxazin-2-amine?
The canonical SMILES for (4R)-5,5-difluoro-4-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]phenyl]-4-methyl-6H-1,3-oxazin-2-amine is C#CCOc1cnc(/C(F)=C/c2ccc(F)c([C@@]3(C)N=C(N)OCC3(F)F)c2)cn1.
What is the InChIKey of (4R)-5,5-difluoro-4-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]phenyl]-4-methyl-6H-1,3-oxazin-2-amine?
The InChIKey is XLKHOYHEXCDRDK-MPCIYJAUSA-N. The full InChI is InChI=1S/C20H16F4N4O2/c1-3-6-29-17-10-26-16(9-27-17)15(22)8-12-4-5-14(21)13(7-12)19(2)20(23,24)11-30-18(25)28-19/h1,4-5,7-10H,6,11H2,2H3,(H2,25,28)/b15-8-/t19-/m1/s1.
What are the key properties of (4R)-5,5-difluoro-4-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]phenyl]-4-methyl-6H-1,3-oxazin-2-amine?
(4R)-5,5-difluoro-4-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]phenyl]-4-methyl-6H-1,3-oxazin-2-amine has a molecular weight of 420.37 g/mol, XLogP of 3.29, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-5,5-difluoro-4-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]phenyl]-4-methyl-6H-1,3-oxazin-2-amine is sourced from PubChem (CID 135125005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).