(5R,6R)-5-[2-fluoro-5-[(3-methoxypyrazin-2-yl)amino]phenyl]-5-methyl-6-(trifluoromethyl)-2,6-dihydro-1,4-oxazin-3-amine

C17H17F4N5O2 — CID 71586085

IUPAC(5R,6R)-5-[2-fluoro-5-[(3-methoxypyrazin-2-yl)amino]phenyl]-5-methyl-6-(trifluoromethyl)-2,6-dihydro-1,4-oxazin-3-amine
SMILESCOc1nccnc1Nc1ccc(F)c([C@@]2(C)N=C(N)CO[C@H]2C(F)(F)F)c1
InChIInChI=1S/C17H17F4N5O2/c1-16(15(17(19,20)21)28-8-12(22)26-16)10-7-9(3-4-11(10)18)25-13-14(27-2)24-6-5-23-13/h3-7,15H,8H2,1-2H3,(H2,22,26)(H,23,25)/t15-,16-/m1/s1
InChIKeyVJQVDJKEAGOIJY-HZPDHXFCSA-N
MW399.35 g/mol
LogP2.90
Rot. Bonds4

About (5R,6R)-5-[2-fluoro-5-[(3-methoxypyrazin-2-yl)amino]phenyl]-5-methyl-6-(trifluoromethyl)-2,6-dihydro-1,4-oxazin-3-amine

(5R,6R)-5-[2-fluoro-5-[(3-methoxypyrazin-2-yl)amino]phenyl]-5-methyl-6-(trifluoromethyl)-2,6-dihydro-1,4-oxazin-3-amine (PubChem CID 71586085) has the molecular formula C17H17F4N5O2 and a molecular weight of 399.35 g/mol. Its IUPAC name is (5R,6R)-5-[2-fluoro-5-[(3-methoxypyrazin-2-yl)amino]phenyl]-5-methyl-6-(trifluoromethyl)-2,6-dihydro-1,4-oxazin-3-amine.

Molecular Properties

Compound Name(5R,6R)-5-[2-fluoro-5-[(3-methoxypyrazin-2-yl)amino]phenyl]-5-methyl-6-(trifluoromethyl)-2,6-dihydro-1,4-oxazin-3-amine
PubChem CID71586085
Molecular FormulaC17H17F4N5O2
Molecular Weight399.35 g/mol
Exact Mass399.13
IUPAC Name(5R,6R)-5-[2-fluoro-5-[(3-methoxypyrazin-2-yl)amino]phenyl]-5-methyl-6-(trifluoromethyl)-2,6-dihydro-1,4-oxazin-3-amine
SMILESCOc1nccnc1Nc1ccc(F)c([C@@]2(C)N=C(N)CO[C@H]2C(F)(F)F)c1
InChIInChI=1S/C17H17F4N5O2/c1-16(15(17(19,20)21)28-8-12(22)26-16)10-7-9(3-4-11(10)18)25-13-14(27-2)24-6-5-23-13/h3-7,15H,8H2,1-2H3,(H2,22,26)(H,23,25)/t15-,16-/m1/s1
InChIKeyVJQVDJKEAGOIJY-HZPDHXFCSA-N
XLogP2.90
TPSA94.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.35
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (5R,6R)-5-[2-fluoro-5-[(3-methoxypyrazin-2-yl)amino]phenyl]-5-methyl-6-(trifluoromethyl)-2,6-dihydro-1,4-oxazin-3-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5R,6R)-5-[2-fluoro-5-[(3-methoxypyrazin-2-yl)amino]phenyl]-5-methyl-6-(trifluoromethyl)-2,6-dihydro-1,4-oxazin-3-amine?
The IUPAC name of (5R,6R)-5-[2-fluoro-5-[(3-methoxypyrazin-2-yl)amino]phenyl]-5-methyl-6-(trifluoromethyl)-2,6-dihydro-1,4-oxazin-3-amine (CID 71586085) is (5R,6R)-5-[2-fluoro-5-[(3-methoxypyrazin-2-yl)amino]phenyl]-5-methyl-6-(trifluoromethyl)-2,6-dihydro-1,4-oxazin-3-amine.
What is the SMILES notation for (5R,6R)-5-[2-fluoro-5-[(3-methoxypyrazin-2-yl)amino]phenyl]-5-methyl-6-(trifluoromethyl)-2,6-dihydro-1,4-oxazin-3-amine?
The canonical SMILES for (5R,6R)-5-[2-fluoro-5-[(3-methoxypyrazin-2-yl)amino]phenyl]-5-methyl-6-(trifluoromethyl)-2,6-dihydro-1,4-oxazin-3-amine is COc1nccnc1Nc1ccc(F)c([C@@]2(C)N=C(N)CO[C@H]2C(F)(F)F)c1.
What is the InChIKey of (5R,6R)-5-[2-fluoro-5-[(3-methoxypyrazin-2-yl)amino]phenyl]-5-methyl-6-(trifluoromethyl)-2,6-dihydro-1,4-oxazin-3-amine?
The InChIKey is VJQVDJKEAGOIJY-HZPDHXFCSA-N. The full InChI is InChI=1S/C17H17F4N5O2/c1-16(15(17(19,20)21)28-8-12(22)26-16)10-7-9(3-4-11(10)18)25-13-14(27-2)24-6-5-23-13/h3-7,15H,8H2,1-2H3,(H2,22,26)(H,23,25)/t15-,16-/m1/s1.
What are the key properties of (5R,6R)-5-[2-fluoro-5-[(3-methoxypyrazin-2-yl)amino]phenyl]-5-methyl-6-(trifluoromethyl)-2,6-dihydro-1,4-oxazin-3-amine?
(5R,6R)-5-[2-fluoro-5-[(3-methoxypyrazin-2-yl)amino]phenyl]-5-methyl-6-(trifluoromethyl)-2,6-dihydro-1,4-oxazin-3-amine has a molecular weight of 399.35 g/mol, XLogP of 2.90, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6R)-5-[2-fluoro-5-[(3-methoxypyrazin-2-yl)amino]phenyl]-5-methyl-6-(trifluoromethyl)-2,6-dihydro-1,4-oxazin-3-amine is sourced from PubChem (CID 71586085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).