6-[2-[3-[(3R)-5-amino-3,6,6-tris(fluoromethyl)-2H-1,4-oxazin-3-yl]-4-fluorophenyl]acetyl]-5-chloropyridine-3-carbonitrile

C21H17ClF4N4O2 — CID 162087791

IUPAC6-[2-[3-[(3R)-5-amino-3,6,6-tris(fluoromethyl)-2H-1,4-oxazin-3-yl]-4-fluorophenyl]acetyl]-5-chloropyridine-3-carbonitrile
SMILESN#Cc1cnc(C(=O)Cc2ccc(F)c([C@]3(CF)COC(CF)(CF)C(N)=N3)c2)c(Cl)c1
InChIInChI=1S/C21H17ClF4N4O2/c22-15-4-13(6-27)7-29-18(15)17(31)5-12-1-2-16(26)14(3-12)20(8-23)11-32-21(9-24,10-25)19(28)30-20/h1-4,7H,5,8-11H2,(H2,28,30)/t20-/m0/s1
InChIKeyZDEVYBJHZVLQDR-FQEVSTJZSA-N
MW468.84 g/mol
LogP3.40
Rot. Bonds7

About 6-[2-[3-[(3R)-5-amino-3,6,6-tris(fluoromethyl)-2H-1,4-oxazin-3-yl]-4-fluorophenyl]acetyl]-5-chloropyridine-3-carbonitrile

6-[2-[3-[(3R)-5-amino-3,6,6-tris(fluoromethyl)-2H-1,4-oxazin-3-yl]-4-fluorophenyl]acetyl]-5-chloropyridine-3-carbonitrile (PubChem CID 162087791) has the molecular formula C21H17ClF4N4O2 and a molecular weight of 468.84 g/mol. Its IUPAC name is 6-[2-[3-[(3R)-5-amino-3,6,6-tris(fluoromethyl)-2H-1,4-oxazin-3-yl]-4-fluorophenyl]acetyl]-5-chloropyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[2-[3-[(3R)-5-amino-3,6,6-tris(fluoromethyl)-2H-1,4-oxazin-3-yl]-4-fluorophenyl]acetyl]-5-chloropyridine-3-carbonitrile
PubChem CID162087791
Molecular FormulaC21H17ClF4N4O2
Molecular Weight468.84 g/mol
Exact Mass468.10
IUPAC Name6-[2-[3-[(3R)-5-amino-3,6,6-tris(fluoromethyl)-2H-1,4-oxazin-3-yl]-4-fluorophenyl]acetyl]-5-chloropyridine-3-carbonitrile
SMILESN#Cc1cnc(C(=O)Cc2ccc(F)c([C@]3(CF)COC(CF)(CF)C(N)=N3)c2)c(Cl)c1
InChIInChI=1S/C21H17ClF4N4O2/c22-15-4-13(6-27)7-29-18(15)17(31)5-12-1-2-16(26)14(3-12)20(8-23)11-32-21(9-24,10-25)19(28)30-20/h1-4,7H,5,8-11H2,(H2,28,30)/t20-/m0/s1
InChIKeyZDEVYBJHZVLQDR-FQEVSTJZSA-N
XLogP3.40
TPSA101.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.84
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[3-[(3R)-5-amino-3,6,6-tris(fluoromethyl)-2H-1,4-oxazin-3-yl]-4-fluorophenyl]-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]ethanone
CID 147578324
6-[2-[3-[(1R,5S,6R)-3-amino-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]acetyl]-5-chloropyridine-3-carbonitrile
CID 158287550
[3-[(3R)-5-amino-3,6,6-tris(fluoromethyl)-2H-1,4-oxazin-3-yl]-4-fluorophenyl]azanide;3-chloro-5-(difluoromethyl)pyridine-2-carboxylic acid
CID 159592529
5-amino-6-[2-[3-[(3R)-5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]acetyl]pyridine-3-carbonitrile
CID 161202676
6-[2-[3-[(1R,10R)-8-amino-10-methyl-1-oxo-1λ6-thia-2,7,9-triazabicyclo[5.4.0]undeca-1,8-dien-10-yl]-4-fluorophenyl]acetyl]-5-chloropyridine-3-carbonitrile
CID 149479036
2-[3-[(3S)-5-amino-3-(fluoromethyl)-6,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-1-(3,5-dimethoxypyrazin-2-yl)ethanone
CID 158560160
2-[3-[(4R)-2-amino-4-ethynyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-(3,5-dichloro-2-pyridinyl)ethanone
CID 118399142
2-[3-[(8S)-6-amino-8-methyl-5-oxa-7-azaspiro[2.5]oct-6-en-8-yl]-4-fluorophenyl]-1-(3-chloro-5-fluoro-2-pyridinyl)ethanone
CID 58304284
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-[(5S)-3-amino-5,7,7-trimethyl-2,6-dihydro-1,4-oxazepin-5-yl]-4-fluorophenyl]-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]ethanone
CID 58562974
2-[3-[(3S)-5-amino-3-(fluoromethyl)-6,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-1-[5-(difluoromethoxy)-3-methyl-2-pyridinyl]ethanone
CID 158217984
2-[3-[(3R,6R)-5-amino-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-3-yl]-4-fluorophenyl]-1-[3-chloro-5-(difluoromethoxy)-2-pyridinyl]ethanone
CID 159884493

Frequently Asked Questions

What is the IUPAC name of 6-[2-[3-[(3R)-5-amino-3,6,6-tris(fluoromethyl)-2H-1,4-oxazin-3-yl]-4-fluorophenyl]acetyl]-5-chloropyridine-3-carbonitrile?
The IUPAC name of 6-[2-[3-[(3R)-5-amino-3,6,6-tris(fluoromethyl)-2H-1,4-oxazin-3-yl]-4-fluorophenyl]acetyl]-5-chloropyridine-3-carbonitrile (CID 162087791) is 6-[2-[3-[(3R)-5-amino-3,6,6-tris(fluoromethyl)-2H-1,4-oxazin-3-yl]-4-fluorophenyl]acetyl]-5-chloropyridine-3-carbonitrile.
What is the SMILES notation for 6-[2-[3-[(3R)-5-amino-3,6,6-tris(fluoromethyl)-2H-1,4-oxazin-3-yl]-4-fluorophenyl]acetyl]-5-chloropyridine-3-carbonitrile?
The canonical SMILES for 6-[2-[3-[(3R)-5-amino-3,6,6-tris(fluoromethyl)-2H-1,4-oxazin-3-yl]-4-fluorophenyl]acetyl]-5-chloropyridine-3-carbonitrile is N#Cc1cnc(C(=O)Cc2ccc(F)c([C@]3(CF)COC(CF)(CF)C(N)=N3)c2)c(Cl)c1.
What is the InChIKey of 6-[2-[3-[(3R)-5-amino-3,6,6-tris(fluoromethyl)-2H-1,4-oxazin-3-yl]-4-fluorophenyl]acetyl]-5-chloropyridine-3-carbonitrile?
The InChIKey is ZDEVYBJHZVLQDR-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H17ClF4N4O2/c22-15-4-13(6-27)7-29-18(15)17(31)5-12-1-2-16(26)14(3-12)20(8-23)11-32-21(9-24,10-25)19(28)30-20/h1-4,7H,5,8-11H2,(H2,28,30)/t20-/m0/s1.
What are the key properties of 6-[2-[3-[(3R)-5-amino-3,6,6-tris(fluoromethyl)-2H-1,4-oxazin-3-yl]-4-fluorophenyl]acetyl]-5-chloropyridine-3-carbonitrile?
6-[2-[3-[(3R)-5-amino-3,6,6-tris(fluoromethyl)-2H-1,4-oxazin-3-yl]-4-fluorophenyl]acetyl]-5-chloropyridine-3-carbonitrile has a molecular weight of 468.84 g/mol, XLogP of 3.40, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[3-[(3R)-5-amino-3,6,6-tris(fluoromethyl)-2H-1,4-oxazin-3-yl]-4-fluorophenyl]acetyl]-5-chloropyridine-3-carbonitrile is sourced from PubChem (CID 162087791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).