N-[3-[(4R,6S)-2-amino-4-ethynyl-6-[(1S)-1-fluoroethyl]-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-5-(fluoromethoxy)pyrazine-2-carboxamide

About N-[3-[(4R,6S)-2-amino-4-ethynyl-6-[(1S)-1-fluoroethyl]-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-5-(fluoromethoxy)pyrazine-2-carboxamide

N-[3-[(4R,6S)-2-amino-4-ethynyl-6-[(1S)-1-fluoroethyl]-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-5-(fluoromethoxy)pyrazine-2-carboxamide (PubChem CID 144942835) has the molecular formula C20H18F3N5O3 and a molecular weight of 433.39 g/mol. Its IUPAC name is N-[3-[(4R,6S)-2-amino-4-ethynyl-6-[(1S)-1-fluoroethyl]-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-5-(fluoromethoxy)pyrazine-2-carboxamide.

Molecular Properties

Compound Name	N-[3-[(4R,6S)-2-amino-4-ethynyl-6-[(1S)-1-fluoroethyl]-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-5-(fluoromethoxy)pyrazine-2-carboxamide
PubChem CID	144942835
Molecular Formula	C20H18F3N5O3
Molecular Weight	433.39 g/mol
Exact Mass	433.14
IUPAC Name	N-[3-[(4R,6S)-2-amino-4-ethynyl-6-[(1S)-1-fluoroethyl]-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-5-(fluoromethoxy)pyrazine-2-carboxamide
SMILES	C#C[C@@]1(c2cc(NC(=O)c3cnc(OCF)cn3)ccc2F)C[C@@H]([C@H](C)F)OC(N)=N1
InChI	InChI=1S/C20H18F3N5O3/c1-3-20(7-16(11(2)22)31-19(24)28-20)13-6-12(4-5-14(13)23)27-18(29)15-8-26-17(9-25-15)30-10-21/h1,4-6,8-9,11,16H,7,10H2,2H3,(H2,24,28)(H,27,29)/t11-,16-,20-/m0/s1
InChIKey	YYIHLGDFDMWZBI-QUGJLEDBSA-N
XLogP	2.46
TPSA	111.72 Å²
H-Bond Donors	2
H-Bond Acceptors	7
Rotatable Bonds	6
Heavy Atoms	31
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	433.39
LogP ≤ 5	2.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[3-[(4R,6S)-2-amino-4-ethynyl-6-[(1S)-1-fluoroethyl]-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-5-(fluoromethoxy)pyrazine-2-carboxamide?

The IUPAC name of N-[3-[(4R,6S)-2-amino-4-ethynyl-6-[(1S)-1-fluoroethyl]-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-5-(fluoromethoxy)pyrazine-2-carboxamide (CID 144942835) is N-[3-[(4R,6S)-2-amino-4-ethynyl-6-[(1S)-1-fluoroethyl]-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-5-(fluoromethoxy)pyrazine-2-carboxamide.

What is the SMILES notation for N-[3-[(4R,6S)-2-amino-4-ethynyl-6-[(1S)-1-fluoroethyl]-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-5-(fluoromethoxy)pyrazine-2-carboxamide?

The canonical SMILES for N-[3-[(4R,6S)-2-amino-4-ethynyl-6-[(1S)-1-fluoroethyl]-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-5-(fluoromethoxy)pyrazine-2-carboxamide is C#C[C@@]1(c2cc(NC(=O)c3cnc(OCF)cn3)ccc2F)C[C@@H]([C@H](C)F)OC(N)=N1.

What is the InChIKey of N-[3-[(4R,6S)-2-amino-4-ethynyl-6-[(1S)-1-fluoroethyl]-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-5-(fluoromethoxy)pyrazine-2-carboxamide?

The InChIKey is YYIHLGDFDMWZBI-QUGJLEDBSA-N. The full InChI is InChI=1S/C20H18F3N5O3/c1-3-20(7-16(11(2)22)31-19(24)28-20)13-6-12(4-5-14(13)23)27-18(29)15-8-26-17(9-25-15)30-10-21/h1,4-6,8-9,11,16H,7,10H2,2H3,(H2,24,28)(H,27,29)/t11-,16-,20-/m0/s1.

What are the key properties of N-[3-[(4R,6S)-2-amino-4-ethynyl-6-[(1S)-1-fluoroethyl]-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-5-(fluoromethoxy)pyrazine-2-carboxamide?

N-[3-[(4R,6S)-2-amino-4-ethynyl-6-[(1S)-1-fluoroethyl]-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-5-(fluoromethoxy)pyrazine-2-carboxamide has a molecular weight of 433.39 g/mol, XLogP of 2.46, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(4R,6S)-2-amino-4-ethynyl-6-[(1S)-1-fluoroethyl]-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-5-(fluoromethoxy)pyrazine-2-carboxamide is sourced from PubChem (CID 144942835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).