3-[3-[(4S,6R)-2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-5-methoxypyrazine-2-carboxamide

C18H16F5N5O3 — CID 90372942

IUPAC3-[3-[(4S,6R)-2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-5-methoxypyrazine-2-carboxamide
SMILESCOc1cnc(C(N)=O)c(-c2ccc(F)c([C@]3(CF)C[C@H](C(F)(F)F)OC(N)=N3)c2)n1
InChIInChI=1S/C18H16F5N5O3/c1-30-12-6-26-14(15(24)29)13(27-12)8-2-3-10(20)9(4-8)17(7-19)5-11(18(21,22)23)31-16(25)28-17/h2-4,6,11H,5,7H2,1H3,(H2,24,29)(H2,25,28)/t11-,17-/m1/s1
InChIKeyZMYOPRTXXODXAU-PIGZYNQJSA-N
MW445.35 g/mol
LogP2.22
Rot. Bonds5

About 3-[3-[(4S,6R)-2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-5-methoxypyrazine-2-carboxamide

3-[3-[(4S,6R)-2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-5-methoxypyrazine-2-carboxamide (PubChem CID 90372942) has the molecular formula C18H16F5N5O3 and a molecular weight of 445.35 g/mol. Its IUPAC name is 3-[3-[(4S,6R)-2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-5-methoxypyrazine-2-carboxamide.

Molecular Properties

Compound Name3-[3-[(4S,6R)-2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-5-methoxypyrazine-2-carboxamide
PubChem CID90372942
Molecular FormulaC18H16F5N5O3
Molecular Weight445.35 g/mol
Exact Mass445.12
IUPAC Name3-[3-[(4S,6R)-2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-5-methoxypyrazine-2-carboxamide
SMILESCOc1cnc(C(N)=O)c(-c2ccc(F)c([C@]3(CF)C[C@H](C(F)(F)F)OC(N)=N3)c2)n1
InChIInChI=1S/C18H16F5N5O3/c1-30-12-6-26-14(15(24)29)13(27-12)8-2-3-10(20)9(4-8)17(7-19)5-11(18(21,22)23)31-16(25)28-17/h2-4,6,11H,5,7H2,1H3,(H2,24,29)(H2,25,28)/t11-,17-/m1/s1
InChIKeyZMYOPRTXXODXAU-PIGZYNQJSA-N
XLogP2.22
TPSA125.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.35
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-[3-[(4S,6R)-2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-5-methoxypyrazine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[(4S,6R)-2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-5-methoxypyrazine-2-carboxamide?
The IUPAC name of 3-[3-[(4S,6R)-2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-5-methoxypyrazine-2-carboxamide (CID 90372942) is 3-[3-[(4S,6R)-2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-5-methoxypyrazine-2-carboxamide.
What is the SMILES notation for 3-[3-[(4S,6R)-2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-5-methoxypyrazine-2-carboxamide?
The canonical SMILES for 3-[3-[(4S,6R)-2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-5-methoxypyrazine-2-carboxamide is COc1cnc(C(N)=O)c(-c2ccc(F)c([C@]3(CF)C[C@H](C(F)(F)F)OC(N)=N3)c2)n1.
What is the InChIKey of 3-[3-[(4S,6R)-2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-5-methoxypyrazine-2-carboxamide?
The InChIKey is ZMYOPRTXXODXAU-PIGZYNQJSA-N. The full InChI is InChI=1S/C18H16F5N5O3/c1-30-12-6-26-14(15(24)29)13(27-12)8-2-3-10(20)9(4-8)17(7-19)5-11(18(21,22)23)31-16(25)28-17/h2-4,6,11H,5,7H2,1H3,(H2,24,29)(H2,25,28)/t11-,17-/m1/s1.
What are the key properties of 3-[3-[(4S,6R)-2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-5-methoxypyrazine-2-carboxamide?
3-[3-[(4S,6R)-2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-5-methoxypyrazine-2-carboxamide has a molecular weight of 445.35 g/mol, XLogP of 2.22, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(4S,6R)-2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-5-methoxypyrazine-2-carboxamide is sourced from PubChem (CID 90372942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).