(4R,5R)-4-[5-[(Z)-2-(5-but-2-ynoxypyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-4-methyl-5-(2,2,2-trifluoroethoxy)-5,6-dihydro-1,3-oxazin-2-amine

C23H21F5N4O3 — CID 135124968

IUPAC(4R,5R)-4-[5-[(Z)-2-(5-but-2-ynoxypyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-4-methyl-5-(2,2,2-trifluoroethoxy)-5,6-dihydro-1,3-oxazin-2-amine
SMILESCC#CCOc1cnc(/C(F)=C/c2ccc(F)c([C@@]3(C)N=C(N)OC[C@@H]3OCC(F)(F)F)c2)cn1
InChIInChI=1S/C23H21F5N4O3/c1-3-4-7-33-20-11-30-18(10-31-20)17(25)9-14-5-6-16(24)15(8-14)22(2)19(12-34-21(29)32-22)35-13-23(26,27)28/h5-6,8-11,19H,7,12-13H2,1-2H3,(H2,29,32)/b17-9-/t19-,22+/m0/s1
InChIKeyIFNHJKPKRKKIEM-NAJJKHMUSA-N
MW496.44 g/mol
LogP3.99
Rot. Bonds7

About (4R,5R)-4-[5-[(Z)-2-(5-but-2-ynoxypyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-4-methyl-5-(2,2,2-trifluoroethoxy)-5,6-dihydro-1,3-oxazin-2-amine

(4R,5R)-4-[5-[(Z)-2-(5-but-2-ynoxypyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-4-methyl-5-(2,2,2-trifluoroethoxy)-5,6-dihydro-1,3-oxazin-2-amine (PubChem CID 135124968) has the molecular formula C23H21F5N4O3 and a molecular weight of 496.44 g/mol. Its IUPAC name is (4R,5R)-4-[5-[(Z)-2-(5-but-2-ynoxypyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-4-methyl-5-(2,2,2-trifluoroethoxy)-5,6-dihydro-1,3-oxazin-2-amine.

Molecular Properties

Compound Name(4R,5R)-4-[5-[(Z)-2-(5-but-2-ynoxypyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-4-methyl-5-(2,2,2-trifluoroethoxy)-5,6-dihydro-1,3-oxazin-2-amine
PubChem CID135124968
Molecular FormulaC23H21F5N4O3
Molecular Weight496.44 g/mol
Exact Mass496.15
IUPAC Name(4R,5R)-4-[5-[(Z)-2-(5-but-2-ynoxypyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-4-methyl-5-(2,2,2-trifluoroethoxy)-5,6-dihydro-1,3-oxazin-2-amine
SMILESCC#CCOc1cnc(/C(F)=C/c2ccc(F)c([C@@]3(C)N=C(N)OC[C@@H]3OCC(F)(F)F)c2)cn1
InChIInChI=1S/C23H21F5N4O3/c1-3-4-7-33-20-11-30-18(10-31-20)17(25)9-14-5-6-16(24)15(8-14)22(2)19(12-34-21(29)32-22)35-13-23(26,27)28/h5-6,8-11,19H,7,12-13H2,1-2H3,(H2,29,32)/b17-9-/t19-,22+/m0/s1
InChIKeyIFNHJKPKRKKIEM-NAJJKHMUSA-N
XLogP3.99
TPSA91.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.44
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (4R,5R)-4-[5-[(Z)-2-(5-but-2-ynoxypyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-4-methyl-5-(2,2,2-trifluoroethoxy)-5,6-dihydro-1,3-oxazin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R,5R)-4-[5-[(Z)-2-(5-but-2-ynoxypyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-4-methyl-5-(2,2,2-trifluoroethoxy)-5,6-dihydro-1,3-oxazin-2-amine?
The IUPAC name of (4R,5R)-4-[5-[(Z)-2-(5-but-2-ynoxypyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-4-methyl-5-(2,2,2-trifluoroethoxy)-5,6-dihydro-1,3-oxazin-2-amine (CID 135124968) is (4R,5R)-4-[5-[(Z)-2-(5-but-2-ynoxypyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-4-methyl-5-(2,2,2-trifluoroethoxy)-5,6-dihydro-1,3-oxazin-2-amine.
What is the SMILES notation for (4R,5R)-4-[5-[(Z)-2-(5-but-2-ynoxypyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-4-methyl-5-(2,2,2-trifluoroethoxy)-5,6-dihydro-1,3-oxazin-2-amine?
The canonical SMILES for (4R,5R)-4-[5-[(Z)-2-(5-but-2-ynoxypyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-4-methyl-5-(2,2,2-trifluoroethoxy)-5,6-dihydro-1,3-oxazin-2-amine is CC#CCOc1cnc(/C(F)=C/c2ccc(F)c([C@@]3(C)N=C(N)OC[C@@H]3OCC(F)(F)F)c2)cn1.
What is the InChIKey of (4R,5R)-4-[5-[(Z)-2-(5-but-2-ynoxypyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-4-methyl-5-(2,2,2-trifluoroethoxy)-5,6-dihydro-1,3-oxazin-2-amine?
The InChIKey is IFNHJKPKRKKIEM-NAJJKHMUSA-N. The full InChI is InChI=1S/C23H21F5N4O3/c1-3-4-7-33-20-11-30-18(10-31-20)17(25)9-14-5-6-16(24)15(8-14)22(2)19(12-34-21(29)32-22)35-13-23(26,27)28/h5-6,8-11,19H,7,12-13H2,1-2H3,(H2,29,32)/b17-9-/t19-,22+/m0/s1.
What are the key properties of (4R,5R)-4-[5-[(Z)-2-(5-but-2-ynoxypyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-4-methyl-5-(2,2,2-trifluoroethoxy)-5,6-dihydro-1,3-oxazin-2-amine?
(4R,5R)-4-[5-[(Z)-2-(5-but-2-ynoxypyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-4-methyl-5-(2,2,2-trifluoroethoxy)-5,6-dihydro-1,3-oxazin-2-amine has a molecular weight of 496.44 g/mol, XLogP of 3.99, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-4-[5-[(Z)-2-(5-but-2-ynoxypyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-4-methyl-5-(2,2,2-trifluoroethoxy)-5,6-dihydro-1,3-oxazin-2-amine is sourced from PubChem (CID 135124968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).