6-[2-[3-[(4S,5R,6S)-2-amino-4,5-dimethyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]acetyl]pyridine-3-carbonitrile

C21H18F4N4O2 — CID 162100714

IUPAC6-[2-[3-[(4S,5R,6S)-2-amino-4,5-dimethyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]acetyl]pyridine-3-carbonitrile
SMILESC[C@H]1[C@@H](C(F)(F)F)OC(N)=N[C@]1(C)c1cc(CC(=O)c2ccc(C#N)cn2)ccc1F
InChIInChI=1S/C21H18F4N4O2/c1-11-18(21(23,24)25)31-19(27)29-20(11,2)14-7-12(3-5-15(14)22)8-17(30)16-6-4-13(9-26)10-28-16/h3-7,10-11,18H,8H2,1-2H3,(H2,27,29)/t11-,18-,20-/m0/s1
InChIKeyZEVPAXRRUVCWDG-SLIIYKDFSA-N
MW434.39 g/mol
LogP3.64
Rot. Bonds4

About 6-[2-[3-[(4S,5R,6S)-2-amino-4,5-dimethyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]acetyl]pyridine-3-carbonitrile

6-[2-[3-[(4S,5R,6S)-2-amino-4,5-dimethyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]acetyl]pyridine-3-carbonitrile (PubChem CID 162100714) has the molecular formula C21H18F4N4O2 and a molecular weight of 434.39 g/mol. Its IUPAC name is 6-[2-[3-[(4S,5R,6S)-2-amino-4,5-dimethyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]acetyl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[2-[3-[(4S,5R,6S)-2-amino-4,5-dimethyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]acetyl]pyridine-3-carbonitrile
PubChem CID162100714
Molecular FormulaC21H18F4N4O2
Molecular Weight434.39 g/mol
Exact Mass434.14
IUPAC Name6-[2-[3-[(4S,5R,6S)-2-amino-4,5-dimethyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]acetyl]pyridine-3-carbonitrile
SMILESC[C@H]1[C@@H](C(F)(F)F)OC(N)=N[C@]1(C)c1cc(CC(=O)c2ccc(C#N)cn2)ccc1F
InChIInChI=1S/C21H18F4N4O2/c1-11-18(21(23,24)25)31-19(27)29-20(11,2)14-7-12(3-5-15(14)22)8-17(30)16-6-4-13(9-26)10-28-16/h3-7,10-11,18H,8H2,1-2H3,(H2,27,29)/t11-,18-,20-/m0/s1
InChIKeyZEVPAXRRUVCWDG-SLIIYKDFSA-N
XLogP3.64
TPSA101.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.39
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 6-[2-[3-[(4S,5R,6S)-2-amino-4,5-dimethyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]acetyl]pyridine-3-carbonitrile with MolForge

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Related Compounds

(1S,5S,6S)-3-amino-N-tert-butyl-5-[5-[2-(5-cyano-2-pyridinyl)-2-oxoethyl]-2-fluorophenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide
CID 160803509
6-[2-[3-[(4R,5R,6R)-2-amino-5-fluoro-6-(methoxymethyl)-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]acetyl]pyridine-3-carbonitrile
CID 160722788
N-[3-[(4R,5R,6S)-2-amino-6-(1,1-difluoroethyl)-5-fluoro-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide
CID 118440825
2-[3-[(4R,5R,6S)-2-amino-5-fluoro-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-(5-but-2-ynoxypyrazin-2-yl)ethanone
CID 159205323
6-[2-[3-(5-amino-3-fluoro-7-methyl-8H-1,6-naphthyridin-7-yl)-4-fluorophenyl]acetyl]pyridine-3-carbonitrile
CID 157480528
N-[6-[(4R,5R,6R)-2-amino-5-fluoro-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-5-fluoro-2-pyridinyl]-5-cyanopyridine-2-carboxamide
CID 86295797
N-[6-[2-amino-5-fluoro-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-5-fluoro-2-pyridinyl]-5-cyanopyridine-2-carboxamide
CID 123728009
6-[2-[3-(2-amino-4-methyl-6,7-dihydro-5H-cyclopenta[e][1,3]thiazin-4-yl)-4-fluorophenyl]acetyl]pyridine-3-carbonitrile
CID 161209373
6-[2-[3-[(4R)-2-amino-4-methyl-6,7-dihydro-5H-cyclopenta[e][1,3]thiazin-4-yl]-4-fluorophenyl]acetyl]pyridine-3-carbonitrile
CID 161209372
6-[2-[3-[(4aR,7S,8aS)-2-amino-7-methoxy-4,4a,5,6,7,8-hexahydro-3,1-benzothiazin-8a-yl]-4-fluorophenyl]acetyl]pyridine-3-carbonitrile
CID 160721765
6-[2-[3-[(4S,6Z)-2-amino-6-(2-hydroxy-2-methylpropylidene)-4-methyl-5H-1,3-thiazin-4-yl]-4-fluorophenyl]acetyl]pyridine-3-carbonitrile
CID 58377095
2-[3-[(4R,5R,6S)-2-amino-6-(fluoromethyl)-5-methoxy-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-(5-chloro-2-pyridinyl)ethanone
CID 162149917

Frequently Asked Questions

What is the IUPAC name of 6-[2-[3-[(4S,5R,6S)-2-amino-4,5-dimethyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]acetyl]pyridine-3-carbonitrile?
The IUPAC name of 6-[2-[3-[(4S,5R,6S)-2-amino-4,5-dimethyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]acetyl]pyridine-3-carbonitrile (CID 162100714) is 6-[2-[3-[(4S,5R,6S)-2-amino-4,5-dimethyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]acetyl]pyridine-3-carbonitrile.
What is the SMILES notation for 6-[2-[3-[(4S,5R,6S)-2-amino-4,5-dimethyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]acetyl]pyridine-3-carbonitrile?
The canonical SMILES for 6-[2-[3-[(4S,5R,6S)-2-amino-4,5-dimethyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]acetyl]pyridine-3-carbonitrile is C[C@H]1[C@@H](C(F)(F)F)OC(N)=N[C@]1(C)c1cc(CC(=O)c2ccc(C#N)cn2)ccc1F.
What is the InChIKey of 6-[2-[3-[(4S,5R,6S)-2-amino-4,5-dimethyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]acetyl]pyridine-3-carbonitrile?
The InChIKey is ZEVPAXRRUVCWDG-SLIIYKDFSA-N. The full InChI is InChI=1S/C21H18F4N4O2/c1-11-18(21(23,24)25)31-19(27)29-20(11,2)14-7-12(3-5-15(14)22)8-17(30)16-6-4-13(9-26)10-28-16/h3-7,10-11,18H,8H2,1-2H3,(H2,27,29)/t11-,18-,20-/m0/s1.
What are the key properties of 6-[2-[3-[(4S,5R,6S)-2-amino-4,5-dimethyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]acetyl]pyridine-3-carbonitrile?
6-[2-[3-[(4S,5R,6S)-2-amino-4,5-dimethyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]acetyl]pyridine-3-carbonitrile has a molecular weight of 434.39 g/mol, XLogP of 3.64, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[3-[(4S,5R,6S)-2-amino-4,5-dimethyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]acetyl]pyridine-3-carbonitrile is sourced from PubChem (CID 162100714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).