[3-[(3R)-5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluoro-5-methylphenyl]azanide;pyridine-2-carboxylic acid

C18H18F3N4O3- — CID 158839894

IUPAC[3-[(3R)-5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluoro-5-methylphenyl]azanide;pyridine-2-carboxylic acid
SMILESCc1cc([NH-])cc([C@]2(C(F)F)COCC(N)=N2)c1F.O=C(O)c1ccccn1
InChIInChI=1S/C12H13F3N3O.C6H5NO2/c1-6-2-7(16)3-8(10(6)13)12(11(14)15)5-19-4-9(17)18-12;8-6(9)5-3-1-2-4-7-5/h2-3,11,16H,4-5H2,1H3,(H2,17,18);1-4H,(H,8,9)/q-1;/t12-;/m0./s1
InChIKeyIYCJSRQNMLKYRS-YDALLXLXSA-N
MW395.36 g/mol
LogP3.45
Rot. Bonds3

About [3-[(3R)-5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluoro-5-methylphenyl]azanide;pyridine-2-carboxylic acid

[3-[(3R)-5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluoro-5-methylphenyl]azanide;pyridine-2-carboxylic acid (PubChem CID 158839894) has the molecular formula C18H18F3N4O3- and a molecular weight of 395.36 g/mol. Its IUPAC name is [3-[(3R)-5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluoro-5-methylphenyl]azanide;pyridine-2-carboxylic acid.

Molecular Properties

Compound Name[3-[(3R)-5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluoro-5-methylphenyl]azanide;pyridine-2-carboxylic acid
PubChem CID158839894
Molecular FormulaC18H18F3N4O3-
Molecular Weight395.36 g/mol
Exact Mass395.13
IUPAC Name[3-[(3R)-5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluoro-5-methylphenyl]azanide;pyridine-2-carboxylic acid
SMILESCc1cc([NH-])cc([C@]2(C(F)F)COCC(N)=N2)c1F.O=C(O)c1ccccn1
InChIInChI=1S/C12H13F3N3O.C6H5NO2/c1-6-2-7(16)3-8(10(6)13)12(11(14)15)5-19-4-9(17)18-12;8-6(9)5-3-1-2-4-7-5/h2-3,11,16H,4-5H2,1H3,(H2,17,18);1-4H,(H,8,9)/q-1;/t12-;/m0./s1
InChIKeyIYCJSRQNMLKYRS-YDALLXLXSA-N
XLogP3.45
TPSA121.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.36
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[5-[5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-3-chloro-4,5-difluorocyclohexa-1,3-dien-1-yl]azanide;pyridine-2-carboxylic acid
CID 159705228
3-[(3S)-5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorobenzamide;hydrochloride
CID 67979246
N-[3-[(3R)-5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-5-methylpyrazine-2-carboxamide
CID 50914687
[5-[5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-2,4-difluorophenyl]azanide;3-bromopyridine
CID 158221883
N-[3-[(3R)-5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]imidazo[1,2-a]pyridine-2-carboxamide
CID 58118826
5-(difluoromethyl)-5-(2-fluoro-5-nitrophenyl)-2,6-dihydro-1,4-oxazin-3-amine
CID 66665494
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
N-[3-[5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-5-chloropyrazine-2-carboxamide
CID 87096366
[3-[(5S)-3-amino-5-(difluoromethyl)-6,7-dihydro-2H-1,4-oxazepin-5-yl]-4-fluorophenyl]azanide
CID 154495850
N-[3-[5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-2-ethyl-1,3-oxazole-4-carboxamide
CID 66666245
gadolinium;pyridine-2-carboxylic acid
CID 175231422
[3-[5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]azanide;3-chloro-5-(methoxymethyl)pyridine
CID 157052701

Frequently Asked Questions

What is the IUPAC name of [3-[(3R)-5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluoro-5-methylphenyl]azanide;pyridine-2-carboxylic acid?
The IUPAC name of [3-[(3R)-5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluoro-5-methylphenyl]azanide;pyridine-2-carboxylic acid (CID 158839894) is [3-[(3R)-5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluoro-5-methylphenyl]azanide;pyridine-2-carboxylic acid.
What is the SMILES notation for [3-[(3R)-5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluoro-5-methylphenyl]azanide;pyridine-2-carboxylic acid?
The canonical SMILES for [3-[(3R)-5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluoro-5-methylphenyl]azanide;pyridine-2-carboxylic acid is Cc1cc([NH-])cc([C@]2(C(F)F)COCC(N)=N2)c1F.O=C(O)c1ccccn1.
What is the InChIKey of [3-[(3R)-5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluoro-5-methylphenyl]azanide;pyridine-2-carboxylic acid?
The InChIKey is IYCJSRQNMLKYRS-YDALLXLXSA-N. The full InChI is InChI=1S/C12H13F3N3O.C6H5NO2/c1-6-2-7(16)3-8(10(6)13)12(11(14)15)5-19-4-9(17)18-12;8-6(9)5-3-1-2-4-7-5/h2-3,11,16H,4-5H2,1H3,(H2,17,18);1-4H,(H,8,9)/q-1;/t12-;/m0./s1.
What are the key properties of [3-[(3R)-5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluoro-5-methylphenyl]azanide;pyridine-2-carboxylic acid?
[3-[(3R)-5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluoro-5-methylphenyl]azanide;pyridine-2-carboxylic acid has a molecular weight of 395.36 g/mol, XLogP of 3.45, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(3R)-5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluoro-5-methylphenyl]azanide;pyridine-2-carboxylic acid is sourced from PubChem (CID 158839894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).