2-[3-[(2R,5S)-6-amino-3,3,5-trifluoro-2,5-dimethyl-4H-pyridin-2-yl]-4-fluorophenyl]-1-(5-methyl-1,3,4-oxadiazol-2-yl)ethanone

C18H18F4N4O2 — CID 159098774

IUPAC2-[3-[(2R,5S)-6-amino-3,3,5-trifluoro-2,5-dimethyl-4H-pyridin-2-yl]-4-fluorophenyl]-1-(5-methyl-1,3,4-oxadiazol-2-yl)ethanone
SMILESCc1nnc(C(=O)Cc2ccc(F)c([C@@]3(C)N=C(N)[C@@](C)(F)CC3(F)F)c2)o1
InChIInChI=1S/C18H18F4N4O2/c1-9-25-26-14(28-9)13(27)7-10-4-5-12(19)11(6-10)17(3)18(21,22)8-16(2,20)15(23)24-17/h4-6H,7-8H2,1-3H3,(H2,23,24)/t16-,17+/m0/s1
InChIKeyKCZWAMMLLPCWBP-DLBZAZTESA-N
MW398.36 g/mol
LogP3.28
Rot. Bonds4

About 2-[3-[(2R,5S)-6-amino-3,3,5-trifluoro-2,5-dimethyl-4H-pyridin-2-yl]-4-fluorophenyl]-1-(5-methyl-1,3,4-oxadiazol-2-yl)ethanone

2-[3-[(2R,5S)-6-amino-3,3,5-trifluoro-2,5-dimethyl-4H-pyridin-2-yl]-4-fluorophenyl]-1-(5-methyl-1,3,4-oxadiazol-2-yl)ethanone (PubChem CID 159098774) has the molecular formula C18H18F4N4O2 and a molecular weight of 398.36 g/mol. Its IUPAC name is 2-[3-[(2R,5S)-6-amino-3,3,5-trifluoro-2,5-dimethyl-4H-pyridin-2-yl]-4-fluorophenyl]-1-(5-methyl-1,3,4-oxadiazol-2-yl)ethanone.

Molecular Properties

Compound Name2-[3-[(2R,5S)-6-amino-3,3,5-trifluoro-2,5-dimethyl-4H-pyridin-2-yl]-4-fluorophenyl]-1-(5-methyl-1,3,4-oxadiazol-2-yl)ethanone
PubChem CID159098774
Molecular FormulaC18H18F4N4O2
Molecular Weight398.36 g/mol
Exact Mass398.14
IUPAC Name2-[3-[(2R,5S)-6-amino-3,3,5-trifluoro-2,5-dimethyl-4H-pyridin-2-yl]-4-fluorophenyl]-1-(5-methyl-1,3,4-oxadiazol-2-yl)ethanone
SMILESCc1nnc(C(=O)Cc2ccc(F)c([C@@]3(C)N=C(N)[C@@](C)(F)CC3(F)F)c2)o1
InChIInChI=1S/C18H18F4N4O2/c1-9-25-26-14(28-9)13(27)7-10-4-5-12(19)11(6-10)17(3)18(21,22)8-16(2,20)15(23)24-17/h4-6H,7-8H2,1-3H3,(H2,23,24)/t16-,17+/m0/s1
InChIKeyKCZWAMMLLPCWBP-DLBZAZTESA-N
XLogP3.28
TPSA94.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.36
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[3-[(2R,5S)-6-amino-3,3,5-trifluoro-2,5-dimethyl-4H-pyridin-2-yl]-4-fluorophenyl]-1-(5-methyl-1,3,4-oxadiazol-2-yl)ethanone with MolForge

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Related Compounds

2-[3-[(2R,5R)-6-amino-3,3,5-trifluoro-2,5-dimethyl-4H-pyridin-2-yl]-4-fluorophenyl]-1-(5-methylfuran-2-yl)ethanone
CID 158303314
5-[[3-[(2R,5S)-6-amino-3,3,5-trifluoro-2,5-dimethyl-4H-pyridin-2-yl]-4-fluorophenyl]methoxy]pyrazine-2-carboxamide
CID 126572228
N-[3-[(2R,5S)-6-amino-3,3,5-trifluoro-2,5-dimethyl-4H-pyridin-2-yl]-4-fluorophenyl]-2-methyl-1,3-oxazole-4-carboxamide
CID 118307941
N-[3-[(2R,5S)-6-amino-3,3,5-trifluoro-2,5-dimethyl-4H-pyridin-2-yl]-4-fluorophenyl]-2,5-dimethyl-1,3-oxazole-4-carboxamide
CID 118307972
2-[3-[(4R)-2-amino-5,5-difluoro-4-methyl-6H-1,3-oxazin-4-yl]-4-fluorophenyl]-1-(4-methyl-2H-pyrrol-3-yl)ethanone
CID 58304177
2-[3-[(5R)-3-amino-6,6-difluoro-5-methyl-2,7-dihydro-1,4-oxazepin-5-yl]-4-fluorophenyl]-1-(3-fluoro-2-pyridinyl)ethanone
CID 58563096
CID 147485411
CID 147485411
2-[3-[(5R)-3-amino-6,6-difluoro-5-methyl-2,7-dihydro-1,4-oxazepin-5-yl]-4-fluorophenyl]-1-(3,5-difluoro-2-pyridinyl)ethanone;formic acid
CID 158794109
1-[3-[(5R)-3-amino-6,6-difluoro-5-methyl-2,7-dihydro-1,4-oxazepin-5-yl]-4-fluorophenyl]-3-methoxybutan-2-one
CID 58563133
N-[3-[(2R,5S)-6-amino-3,3,5-trifluoro-2,5-dimethyl-4H-pyridin-2-yl]-4-fluorophenyl]-5-methoxy-3-methylpyrazine-2-carboxamide
CID 118307959
2-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-1-(4,5-dimethylfuran-2-yl)ethanone
CID 159811650
2-[3-[(5R)-3-amino-6,6-difluoro-5-methyl-2,7-dihydro-1,4-oxazepin-5-yl]-4-fluorophenyl]-1-(5-methoxypyrazin-2-yl)ethanone;formic acid
CID 157310645

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2R,5S)-6-amino-3,3,5-trifluoro-2,5-dimethyl-4H-pyridin-2-yl]-4-fluorophenyl]-1-(5-methyl-1,3,4-oxadiazol-2-yl)ethanone?
The IUPAC name of 2-[3-[(2R,5S)-6-amino-3,3,5-trifluoro-2,5-dimethyl-4H-pyridin-2-yl]-4-fluorophenyl]-1-(5-methyl-1,3,4-oxadiazol-2-yl)ethanone (CID 159098774) is 2-[3-[(2R,5S)-6-amino-3,3,5-trifluoro-2,5-dimethyl-4H-pyridin-2-yl]-4-fluorophenyl]-1-(5-methyl-1,3,4-oxadiazol-2-yl)ethanone.
What is the SMILES notation for 2-[3-[(2R,5S)-6-amino-3,3,5-trifluoro-2,5-dimethyl-4H-pyridin-2-yl]-4-fluorophenyl]-1-(5-methyl-1,3,4-oxadiazol-2-yl)ethanone?
The canonical SMILES for 2-[3-[(2R,5S)-6-amino-3,3,5-trifluoro-2,5-dimethyl-4H-pyridin-2-yl]-4-fluorophenyl]-1-(5-methyl-1,3,4-oxadiazol-2-yl)ethanone is Cc1nnc(C(=O)Cc2ccc(F)c([C@@]3(C)N=C(N)[C@@](C)(F)CC3(F)F)c2)o1.
What is the InChIKey of 2-[3-[(2R,5S)-6-amino-3,3,5-trifluoro-2,5-dimethyl-4H-pyridin-2-yl]-4-fluorophenyl]-1-(5-methyl-1,3,4-oxadiazol-2-yl)ethanone?
The InChIKey is KCZWAMMLLPCWBP-DLBZAZTESA-N. The full InChI is InChI=1S/C18H18F4N4O2/c1-9-25-26-14(28-9)13(27)7-10-4-5-12(19)11(6-10)17(3)18(21,22)8-16(2,20)15(23)24-17/h4-6H,7-8H2,1-3H3,(H2,23,24)/t16-,17+/m0/s1.
What are the key properties of 2-[3-[(2R,5S)-6-amino-3,3,5-trifluoro-2,5-dimethyl-4H-pyridin-2-yl]-4-fluorophenyl]-1-(5-methyl-1,3,4-oxadiazol-2-yl)ethanone?
2-[3-[(2R,5S)-6-amino-3,3,5-trifluoro-2,5-dimethyl-4H-pyridin-2-yl]-4-fluorophenyl]-1-(5-methyl-1,3,4-oxadiazol-2-yl)ethanone has a molecular weight of 398.36 g/mol, XLogP of 3.28, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(2R,5S)-6-amino-3,3,5-trifluoro-2,5-dimethyl-4H-pyridin-2-yl]-4-fluorophenyl]-1-(5-methyl-1,3,4-oxadiazol-2-yl)ethanone is sourced from PubChem (CID 159098774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).