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

C20H18F4N6O2 — CID 118625853

IUPAC(4S,6S)-4-[2-fluoro-5-[1-(5-methoxypyrazin-2-yl)pyrazol-4-yl]phenyl]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine
SMILESCOc1cnc(-n2cc(-c3ccc(F)c([C@]4(C)C[C@@H](C(F)(F)F)OC(N)=N4)c3)cn2)cn1
InChIInChI=1S/C20H18F4N6O2/c1-19(6-15(20(22,23)24)32-18(25)29-19)13-5-11(3-4-14(13)21)12-7-28-30(10-12)16-8-27-17(31-2)9-26-16/h3-5,7-10,15H,6H2,1-2H3,(H2,25,29)/t15-,19-/m0/s1
InChIKeyQYQXWMQDRQLUMQ-KXBFYZLASA-N
MW450.40 g/mol
LogP3.36
Rot. Bonds4

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

(4S,6S)-4-[2-fluoro-5-[1-(5-methoxypyrazin-2-yl)pyrazol-4-yl]phenyl]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine (PubChem CID 118625853) has the molecular formula C20H18F4N6O2 and a molecular weight of 450.40 g/mol. Its IUPAC name is (4S,6S)-4-[2-fluoro-5-[1-(5-methoxypyrazin-2-yl)pyrazol-4-yl]phenyl]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine.

Molecular Properties

Compound Name(4S,6S)-4-[2-fluoro-5-[1-(5-methoxypyrazin-2-yl)pyrazol-4-yl]phenyl]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine
PubChem CID118625853
Molecular FormulaC20H18F4N6O2
Molecular Weight450.40 g/mol
Exact Mass450.14
IUPAC Name(4S,6S)-4-[2-fluoro-5-[1-(5-methoxypyrazin-2-yl)pyrazol-4-yl]phenyl]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine
SMILESCOc1cnc(-n2cc(-c3ccc(F)c([C@]4(C)C[C@@H](C(F)(F)F)OC(N)=N4)c3)cn2)cn1
InChIInChI=1S/C20H18F4N6O2/c1-19(6-15(20(22,23)24)32-18(25)29-19)13-5-11(3-4-14(13)21)12-7-28-30(10-12)16-8-27-17(31-2)9-26-16/h3-5,7-10,15H,6H2,1-2H3,(H2,25,29)/t15-,19-/m0/s1
InChIKeyQYQXWMQDRQLUMQ-KXBFYZLASA-N
XLogP3.36
TPSA100.44 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.40
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (4S,6S)-4-[2-fluoro-5-[1-(5-methoxypyrazin-2-yl)pyrazol-4-yl]phenyl]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine?
The IUPAC name of (4S,6S)-4-[2-fluoro-5-[1-(5-methoxypyrazin-2-yl)pyrazol-4-yl]phenyl]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine (CID 118625853) is (4S,6S)-4-[2-fluoro-5-[1-(5-methoxypyrazin-2-yl)pyrazol-4-yl]phenyl]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine.
What is the SMILES notation for (4S,6S)-4-[2-fluoro-5-[1-(5-methoxypyrazin-2-yl)pyrazol-4-yl]phenyl]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine?
The canonical SMILES for (4S,6S)-4-[2-fluoro-5-[1-(5-methoxypyrazin-2-yl)pyrazol-4-yl]phenyl]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine is COc1cnc(-n2cc(-c3ccc(F)c([C@]4(C)C[C@@H](C(F)(F)F)OC(N)=N4)c3)cn2)cn1.
What is the InChIKey of (4S,6S)-4-[2-fluoro-5-[1-(5-methoxypyrazin-2-yl)pyrazol-4-yl]phenyl]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine?
The InChIKey is QYQXWMQDRQLUMQ-KXBFYZLASA-N. The full InChI is InChI=1S/C20H18F4N6O2/c1-19(6-15(20(22,23)24)32-18(25)29-19)13-5-11(3-4-14(13)21)12-7-28-30(10-12)16-8-27-17(31-2)9-26-16/h3-5,7-10,15H,6H2,1-2H3,(H2,25,29)/t15-,19-/m0/s1.
What are the key properties of (4S,6S)-4-[2-fluoro-5-[1-(5-methoxypyrazin-2-yl)pyrazol-4-yl]phenyl]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine?
(4S,6S)-4-[2-fluoro-5-[1-(5-methoxypyrazin-2-yl)pyrazol-4-yl]phenyl]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine has a molecular weight of 450.40 g/mol, XLogP of 3.36, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,6S)-4-[2-fluoro-5-[1-(5-methoxypyrazin-2-yl)pyrazol-4-yl]phenyl]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine is sourced from PubChem (CID 118625853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).