2-[3-[(4S)-2-amino-4,6-dimethyl-1,3-oxazin-4-yl]-4-fluorophenyl]-1-[5-(difluoromethyl)pyrazin-2-yl]ethanone

C19H17F3N4O2 — CID 153200847

IUPAC2-[3-[(4S)-2-amino-4,6-dimethyl-1,3-oxazin-4-yl]-4-fluorophenyl]-1-[5-(difluoromethyl)pyrazin-2-yl]ethanone
SMILESCC1=C[C@@](C)(c2cc(CC(=O)c3cnc(C(F)F)cn3)ccc2F)N=C(N)O1
InChIInChI=1S/C19H17F3N4O2/c1-10-7-19(2,26-18(23)28-10)12-5-11(3-4-13(12)20)6-16(27)14-8-25-15(9-24-14)17(21)22/h3-5,7-9,17H,6H2,1-2H3,(H2,23,26)/t19-/m0/s1
InChIKeyWJWQCCCDPNWSBW-IBGZPJMESA-N
MW390.37 g/mol
LogP3.44
Rot. Bonds5

About 2-[3-[(4S)-2-amino-4,6-dimethyl-1,3-oxazin-4-yl]-4-fluorophenyl]-1-[5-(difluoromethyl)pyrazin-2-yl]ethanone

2-[3-[(4S)-2-amino-4,6-dimethyl-1,3-oxazin-4-yl]-4-fluorophenyl]-1-[5-(difluoromethyl)pyrazin-2-yl]ethanone (PubChem CID 153200847) has the molecular formula C19H17F3N4O2 and a molecular weight of 390.37 g/mol. Its IUPAC name is 2-[3-[(4S)-2-amino-4,6-dimethyl-1,3-oxazin-4-yl]-4-fluorophenyl]-1-[5-(difluoromethyl)pyrazin-2-yl]ethanone.

Molecular Properties

Compound Name2-[3-[(4S)-2-amino-4,6-dimethyl-1,3-oxazin-4-yl]-4-fluorophenyl]-1-[5-(difluoromethyl)pyrazin-2-yl]ethanone
PubChem CID153200847
Molecular FormulaC19H17F3N4O2
Molecular Weight390.37 g/mol
Exact Mass390.13
IUPAC Name2-[3-[(4S)-2-amino-4,6-dimethyl-1,3-oxazin-4-yl]-4-fluorophenyl]-1-[5-(difluoromethyl)pyrazin-2-yl]ethanone
SMILESCC1=C[C@@](C)(c2cc(CC(=O)c3cnc(C(F)F)cn3)ccc2F)N=C(N)O1
InChIInChI=1S/C19H17F3N4O2/c1-10-7-19(2,26-18(23)28-10)12-5-11(3-4-13(12)20)6-16(27)14-8-25-15(9-24-14)17(21)22/h3-5,7-9,17H,6H2,1-2H3,(H2,23,26)/t19-/m0/s1
InChIKeyWJWQCCCDPNWSBW-IBGZPJMESA-N
XLogP3.44
TPSA90.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.37
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[3-[(4S)-2-amino-4-(difluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-[5-(difluoromethyl)pyrazin-2-yl]ethanone
CID 162097486
2-[3-[(4S,6S)-2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-[5-(difluoromethyl)pyrazin-2-yl]ethanone
CID 152891450
2-[3-[(4aS,8aS)-2-amino-4a,5,7,8-tetrahydro-4H-pyrano[4,3-d][1,3]thiazin-8a-yl]-4-fluorophenyl]-1-[5-(difluoromethyl)pyrazin-2-yl]ethanone
CID 59621290
N-[3-[(4S)-2-amino-4,6-dimethyl-1,3-oxazin-4-yl]-4-fluorophenyl]-6-oxo-1H-pyrazine-3-carboxamide
CID 71502690
2-[3-[5-amino-3-(difluoromethyl)-6,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-1-(5-methylpyrazin-2-yl)ethanone
CID 158136189
6-[2-[3-[(4S)-2-amino-6-(fluoromethyl)-4-methyl-1,3-oxazin-4-yl]-4-fluorophenyl]acetyl]-5-(2,2-difluoroethyl)pyridine-3-carbonitrile
CID 147515009
2-[3-[(4S)-2-amino-4-methyl-5,7-dihydrofuro[3,4-e][1,3]oxazin-4-yl]-4-fluorophenyl]-1-(5-methyl-2-pyridinyl)ethanone
CID 161385832
5-amino-6-[2-[3-[(4S)-2-amino-4,6-dimethyl-1,3-oxazin-4-yl]-4-fluorophenyl]acetyl]pyridine-3-carbonitrile;6-[2-[3-[(4S)-2-amino-4,6-dimethyl-1,3-oxazin-4-yl]-4-fluorophenyl]acetyl]-5-chloropyridine-3-carbonitrile;6-[2-[3-[(4S)-2-amino-4,6-dimethyl-1,3-oxazin-4-yl]-4-fluorophenyl]acetyl]-5-fluoropyridine-3-carbonitrile;6-[2-[3-[(4S)-2-amino-4,6-dimethyl-1,3-oxazin-4-yl]-4-fluorophenyl]acetyl]pyridine-3-carbonitrile;2-[3-[(4S)-2-amino-4,6-dimethyl-1,3-oxazin-4-yl]-4-fluorophenyl]-1-(5-chloro-2-pyridinyl)ethanone;2-[3-[(4S)-2-amino-4,6-dimethyl-1,3-oxazin-4-yl]-4-fluorophenyl]-1-(3,5-difluoro-2-pyridinyl)ethanone;2-[3-[(4S)-2-amino-4,6-dimethyl-1,3-oxazin-4-yl]-4-fluorophenyl]-1-[5-(trifluoromethyl)-2-pyridinyl]ethanone
CID 161428296
2-[3-[(3R)-5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-1-(5-chloropyrazin-2-yl)ethanone
CID 58118845
2-[3-(4-amino-2-methyl-1,3-benzothiazin-2-yl)-4-fluorophenyl]-1-(5-methylpyrazin-2-yl)ethanone
CID 158769551
2-[3-[(4R,5R)-2-amino-5-fluoro-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-[5-(2,2-difluoroethoxy)pyrazin-2-yl]ethanone
CID 147940142
2-[3-[(1R,5S,6R)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-(5-methoxy-2-pyridinyl)ethanone
CID 160717024

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4S)-2-amino-4,6-dimethyl-1,3-oxazin-4-yl]-4-fluorophenyl]-1-[5-(difluoromethyl)pyrazin-2-yl]ethanone?
The IUPAC name of 2-[3-[(4S)-2-amino-4,6-dimethyl-1,3-oxazin-4-yl]-4-fluorophenyl]-1-[5-(difluoromethyl)pyrazin-2-yl]ethanone (CID 153200847) is 2-[3-[(4S)-2-amino-4,6-dimethyl-1,3-oxazin-4-yl]-4-fluorophenyl]-1-[5-(difluoromethyl)pyrazin-2-yl]ethanone.
What is the SMILES notation for 2-[3-[(4S)-2-amino-4,6-dimethyl-1,3-oxazin-4-yl]-4-fluorophenyl]-1-[5-(difluoromethyl)pyrazin-2-yl]ethanone?
The canonical SMILES for 2-[3-[(4S)-2-amino-4,6-dimethyl-1,3-oxazin-4-yl]-4-fluorophenyl]-1-[5-(difluoromethyl)pyrazin-2-yl]ethanone is CC1=C[C@@](C)(c2cc(CC(=O)c3cnc(C(F)F)cn3)ccc2F)N=C(N)O1.
What is the InChIKey of 2-[3-[(4S)-2-amino-4,6-dimethyl-1,3-oxazin-4-yl]-4-fluorophenyl]-1-[5-(difluoromethyl)pyrazin-2-yl]ethanone?
The InChIKey is WJWQCCCDPNWSBW-IBGZPJMESA-N. The full InChI is InChI=1S/C19H17F3N4O2/c1-10-7-19(2,26-18(23)28-10)12-5-11(3-4-13(12)20)6-16(27)14-8-25-15(9-24-14)17(21)22/h3-5,7-9,17H,6H2,1-2H3,(H2,23,26)/t19-/m0/s1.
What are the key properties of 2-[3-[(4S)-2-amino-4,6-dimethyl-1,3-oxazin-4-yl]-4-fluorophenyl]-1-[5-(difluoromethyl)pyrazin-2-yl]ethanone?
2-[3-[(4S)-2-amino-4,6-dimethyl-1,3-oxazin-4-yl]-4-fluorophenyl]-1-[5-(difluoromethyl)pyrazin-2-yl]ethanone has a molecular weight of 390.37 g/mol, XLogP of 3.44, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4S)-2-amino-4,6-dimethyl-1,3-oxazin-4-yl]-4-fluorophenyl]-1-[5-(difluoromethyl)pyrazin-2-yl]ethanone is sourced from PubChem (CID 153200847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).