About (3R)-3-[[[2-[1-[(4-deuterio-2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-fluoropyrimidin-4-yl]amino]methyl]-4,4,4-trifluoro-3-hydroxybutan-2-one;(3R)-3-[[[2-[1-[(2,4-dideuterio-6-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-fluoropyrimidin-4-yl]amino]methyl]-4,4,4-trifluoro-3-hydroxybutan-2-one;(3R)-3-[[[2-[1-[(3,5-dideuterio-2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-fluoropyrimidin-4-yl]amino]methyl]-4,4,4-trifluoro-3-hydroxybutan-2-one;(3R)-4,4,4-trifluoro-3-[[[5-fluoro-2-[5-(1,2-oxazol-3-yl)-1-[(2,3,4,5-tetradeuterio-6-fluorophenyl)methyl]pyrazol-3-yl]pyrimidin-4-yl]amino]methyl]-3-hydroxybutan-2-one
(3R)-3-[[[2-[1-[(4-deuterio-2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-fluoropyrimidin-4-yl]amino]methyl]-4,4,4-trifluoro-3-hydroxybutan-2-one;(3R)-3-[[[2-[1-[(2,4-dideuterio-6-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-fluoropyrimidin-4-yl]amino]methyl]-4,4,4-trifluoro-3-hydroxybutan-2-one;(3R)-3-[[[2-[1-[(3,5-dideuterio-2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-fluoropyrimidin-4-yl]amino]methyl]-4,4,4-trifluoro-3-hydroxybutan-2-one;(3R)-4,4,4-trifluoro-3-[[[5-fluoro-2-[5-(1,2-oxazol-3-yl)-1-[(2,3,4,5-tetradeuterio-6-fluorophenyl)methyl]pyrazol-3-yl]pyrimidin-4-yl]amino]methyl]-3-hydroxybutan-2-one (PubChem CID 157145318) has the molecular formula C88H68F20N24O12
and a molecular weight of 2042.68 g/mol. Its IUPAC name is (3R)-3-[[[2-[1-[(4-deuterio-2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-fluoropyrimidin-4-yl]amino]methyl]-4,4,4-trifluoro-3-hydroxybutan-2-one;(3R)-3-[[[2-[1-[(2,4-dideuterio-6-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-fluoropyrimidin-4-yl]amino]methyl]-4,4,4-trifluoro-3-hydroxybutan-2-one;(3R)-3-[[[2-[1-[(3,5-dideuterio-2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-fluoropyrimidin-4-yl]amino]methyl]-4,4,4-trifluoro-3-hydroxybutan-2-one;(3R)-4,4,4-trifluoro-3-[[[5-fluoro-2-[5-(1,2-oxazol-3-yl)-1-[(2,3,4,5-tetradeuterio-6-fluorophenyl)methyl]pyrazol-3-yl]pyrimidin-4-yl]amino]methyl]-3-hydroxybutan-2-one.
Frequently Asked Questions
What is the IUPAC name of (3R)-3-[[[2-[1-[(4-deuterio-2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-fluoropyrimidin-4-yl]amino]methyl]-4,4,4-trifluoro-3-hydroxybutan-2-one;(3R)-3-[[[2-[1-[(2,4-dideuterio-6-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-fluoropyrimidin-4-yl]amino]methyl]-4,4,4-trifluoro-3-hydroxybutan-2-one;(3R)-3-[[[2-[1-[(3,5-dideuterio-2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-fluoropyrimidin-4-yl]amino]methyl]-4,4,4-trifluoro-3-hydroxybutan-2-one;(3R)-4,4,4-trifluoro-3-[[[5-fluoro-2-[5-(1,2-oxazol-3-yl)-1-[(2,3,4,5-tetradeuterio-6-fluorophenyl)methyl]pyrazol-3-yl]pyrimidin-4-yl]amino]methyl]-3-hydroxybutan-2-one?
The IUPAC name of (3R)-3-[[[2-[1-[(4-deuterio-2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-fluoropyrimidin-4-yl]amino]methyl]-4,4,4-trifluoro-3-hydroxybutan-2-one;(3R)-3-[[[2-[1-[(2,4-dideuterio-6-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-fluoropyrimidin-4-yl]amino]methyl]-4,4,4-trifluoro-3-hydroxybutan-2-one;(3R)-3-[[[2-[1-[(3,5-dideuterio-2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-fluoropyrimidin-4-yl]amino]methyl]-4,4,4-trifluoro-3-hydroxybutan-2-one;(3R)-4,4,4-trifluoro-3-[[[5-fluoro-2-[5-(1,2-oxazol-3-yl)-1-[(2,3,4,5-tetradeuterio-6-fluorophenyl)methyl]pyrazol-3-yl]pyrimidin-4-yl]amino]methyl]-3-hydroxybutan-2-one (CID 157145318) is (3R)-3-[[[2-[1-[(4-deuterio-2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-fluoropyrimidin-4-yl]amino]methyl]-4,4,4-trifluoro-3-hydroxybutan-2-one;(3R)-3-[[[2-[1-[(2,4-dideuterio-6-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-fluoropyrimidin-4-yl]amino]methyl]-4,4,4-trifluoro-3-hydroxybutan-2-one;(3R)-3-[[[2-[1-[(3,5-dideuterio-2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-fluoropyrimidin-4-yl]amino]methyl]-4,4,4-trifluoro-3-hydroxybutan-2-one;(3R)-4,4,4-trifluoro-3-[[[5-fluoro-2-[5-(1,2-oxazol-3-yl)-1-[(2,3,4,5-tetradeuterio-6-fluorophenyl)methyl]pyrazol-3-yl]pyrimidin-4-yl]amino]methyl]-3-hydroxybutan-2-one.
What is the SMILES notation for (3R)-3-[[[2-[1-[(4-deuterio-2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-fluoropyrimidin-4-yl]amino]methyl]-4,4,4-trifluoro-3-hydroxybutan-2-one;(3R)-3-[[[2-[1-[(2,4-dideuterio-6-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-fluoropyrimidin-4-yl]amino]methyl]-4,4,4-trifluoro-3-hydroxybutan-2-one;(3R)-3-[[[2-[1-[(3,5-dideuterio-2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-fluoropyrimidin-4-yl]amino]methyl]-4,4,4-trifluoro-3-hydroxybutan-2-one;(3R)-4,4,4-trifluoro-3-[[[5-fluoro-2-[5-(1,2-oxazol-3-yl)-1-[(2,3,4,5-tetradeuterio-6-fluorophenyl)methyl]pyrazol-3-yl]pyrimidin-4-yl]amino]methyl]-3-hydroxybutan-2-one?
The canonical SMILES for (3R)-3-[[[2-[1-[(4-deuterio-2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-fluoropyrimidin-4-yl]amino]methyl]-4,4,4-trifluoro-3-hydroxybutan-2-one;(3R)-3-[[[2-[1-[(2,4-dideuterio-6-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-fluoropyrimidin-4-yl]amino]methyl]-4,4,4-trifluoro-3-hydroxybutan-2-one;(3R)-3-[[[2-[1-[(3,5-dideuterio-2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-fluoropyrimidin-4-yl]amino]methyl]-4,4,4-trifluoro-3-hydroxybutan-2-one;(3R)-4,4,4-trifluoro-3-[[[5-fluoro-2-[5-(1,2-oxazol-3-yl)-1-[(2,3,4,5-tetradeuterio-6-fluorophenyl)methyl]pyrazol-3-yl]pyrimidin-4-yl]amino]methyl]-3-hydroxybutan-2-one is [2H]c1c([2H])c([2H])c(Cn2nc(-c3ncc(F)c(NC[C@@](O)(C(C)=O)C(F)(F)F)n3)cc2-c2ccon2)c(F)c1[2H].[2H]c1cc([2H])c(Cn2nc(-c3ncc(F)c(NC[C@@](O)(C(C)=O)C(F)(F)F)n3)cc2-c2ccon2)c(F)c1.[2H]c1cc([2H])c(F)c(Cn2nc(-c3ncc(F)c(NC[C@@](O)(C(C)=O)C(F)(F)F)n3)cc2-c2ccon2)c1.[2H]c1ccc(Cn2nc(-c3ncc(F)c(NC[C@@](O)(C(C)=O)C(F)(F)F)n3)cc2-c2ccon2)c(F)c1.
What is the InChIKey of (3R)-3-[[[2-[1-[(4-deuterio-2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-fluoropyrimidin-4-yl]amino]methyl]-4,4,4-trifluoro-3-hydroxybutan-2-one;(3R)-3-[[[2-[1-[(2,4-dideuterio-6-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-fluoropyrimidin-4-yl]amino]methyl]-4,4,4-trifluoro-3-hydroxybutan-2-one;(3R)-3-[[[2-[1-[(3,5-dideuterio-2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-fluoropyrimidin-4-yl]amino]methyl]-4,4,4-trifluoro-3-hydroxybutan-2-one;(3R)-4,4,4-trifluoro-3-[[[5-fluoro-2-[5-(1,2-oxazol-3-yl)-1-[(2,3,4,5-tetradeuterio-6-fluorophenyl)methyl]pyrazol-3-yl]pyrimidin-4-yl]amino]methyl]-3-hydroxybutan-2-one?
The InChIKey is AKQDMBWRFIXYKX-KCIPPPJDSA-N. The full InChI is InChI=1S/4C22H17F5N6O3/c4*1-12(34)21(35,22(25,26)27)11-29-19-15(24)9-28-20(30-19)17-8-18(16-6-7-36-32-16)33(31-17)10-13-4-2-3-5-14(13)23/h4*2-9,35H,10-11H2,1H3,(H,28,29,30)/t4*21-/m1111/s1/i2D,3D,4D,5D;3D,4D;2D,5D;3D.
What are the key properties of (3R)-3-[[[2-[1-[(4-deuterio-2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-fluoropyrimidin-4-yl]amino]methyl]-4,4,4-trifluoro-3-hydroxybutan-2-one;(3R)-3-[[[2-[1-[(2,4-dideuterio-6-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-fluoropyrimidin-4-yl]amino]methyl]-4,4,4-trifluoro-3-hydroxybutan-2-one;(3R)-3-[[[2-[1-[(3,5-dideuterio-2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-fluoropyrimidin-4-yl]amino]methyl]-4,4,4-trifluoro-3-hydroxybutan-2-one;(3R)-4,4,4-trifluoro-3-[[[5-fluoro-2-[5-(1,2-oxazol-3-yl)-1-[(2,3,4,5-tetradeuterio-6-fluorophenyl)methyl]pyrazol-3-yl]pyrimidin-4-yl]amino]methyl]-3-hydroxybutan-2-one?
(3R)-3-[[[2-[1-[(4-deuterio-2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-fluoropyrimidin-4-yl]amino]methyl]-4,4,4-trifluoro-3-hydroxybutan-2-one;(3R)-3-[[[2-[1-[(2,4-dideuterio-6-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-fluoropyrimidin-4-yl]amino]methyl]-4,4,4-trifluoro-3-hydroxybutan-2-one;(3R)-3-[[[2-[1-[(3,5-dideuterio-2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-fluoropyrimidin-4-yl]amino]methyl]-4,4,4-trifluoro-3-hydroxybutan-2-one;(3R)-4,4,4-trifluoro-3-[[[5-fluoro-2-[5-(1,2-oxazol-3-yl)-1-[(2,3,4,5-tetradeuterio-6-fluorophenyl)methyl]pyrazol-3-yl]pyrimidin-4-yl]amino]methyl]-3-hydroxybutan-2-one has a molecular weight of 2042.68 g/mol, XLogP of 14.46, 32 rotatable bonds, 8 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[[2-[1-[(4-deuterio-2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-fluoropyrimidin-4-yl]amino]methyl]-4,4,4-trifluoro-3-hydroxybutan-2-one;(3R)-3-[[[2-[1-[(2,4-dideuterio-6-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-fluoropyrimidin-4-yl]amino]methyl]-4,4,4-trifluoro-3-hydroxybutan-2-one;(3R)-3-[[[2-[1-[(3,5-dideuterio-2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-fluoropyrimidin-4-yl]amino]methyl]-4,4,4-trifluoro-3-hydroxybutan-2-one;(3R)-4,4,4-trifluoro-3-[[[5-fluoro-2-[5-(1,2-oxazol-3-yl)-1-[(2,3,4,5-tetradeuterio-6-fluorophenyl)methyl]pyrazol-3-yl]pyrimidin-4-yl]amino]methyl]-3-hydroxybutan-2-one is sourced from PubChem (CID 157145318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).