[(2R,4S)-2-[3-[2-[6-(2,6-difluorophenyl)-5-fluoro-2-pyridinyl]-2-oxoethyl]-4-pyridinyl]-2-(trifluoromethyl)oxan-4-yl] acetate;1-[6-(2,6-difluorophenyl)-5-fluoro-2-pyridinyl]-2-[4-[(2R)-2-(trifluoromethyl)oxan-2-yl]-3-pyridinyl]ethanone

C50H38F12N4O6 — CID 161481709

IUPAC[(2R,4S)-2-[3-[2-[6-(2,6-difluorophenyl)-5-fluoro-2-pyridinyl]-2-oxoethyl]-4-pyridinyl]-2-(trifluoromethyl)oxan-4-yl] acetate;1-[6-(2,6-difluorophenyl)-5-fluoro-2-pyridinyl]-2-[4-[(2R)-2-(trifluoromethyl)oxan-2-yl]-3-pyridinyl]ethanone
SMILESCC(=O)O[C@H]1CCO[C@](c2ccncc2CC(=O)c2ccc(F)c(-c3c(F)cccc3F)n2)(C(F)(F)F)C1.O=C(Cc1cnccc1[C@@]1(C(F)(F)F)CCCCO1)c1ccc(F)c(-c2c(F)cccc2F)n1
InChIInChI=1S/C26H20F6N2O4.C24H18F6N2O2/c1-14(35)38-16-8-10-37-25(12-16,26(30,31)32)17-7-9-33-13-15(17)11-22(36)21-6-5-20(29)24(34-21)23-18(27)3-2-4-19(23)28;25-16-4-3-5-17(26)21(16)22-18(27)6-7-19(32-22)20(33)12-14-13-31-10-8-15(14)23(24(28,29)30)9-1-2-11-34-23/h2-7,9,13,16H,8,10-12H2,1H3;3-8,10,13H,1-2,9,11-12H2/t16-,25+;23-/m01/s1
InChIKeyWELGSPKQFPJCPY-FYLDVUMVSA-N
MW1018.85 g/mol
LogP11.43
Rot. Bonds11

About [(2R,4S)-2-[3-[2-[6-(2,6-difluorophenyl)-5-fluoro-2-pyridinyl]-2-oxoethyl]-4-pyridinyl]-2-(trifluoromethyl)oxan-4-yl] acetate;1-[6-(2,6-difluorophenyl)-5-fluoro-2-pyridinyl]-2-[4-[(2R)-2-(trifluoromethyl)oxan-2-yl]-3-pyridinyl]ethanone

[(2R,4S)-2-[3-[2-[6-(2,6-difluorophenyl)-5-fluoro-2-pyridinyl]-2-oxoethyl]-4-pyridinyl]-2-(trifluoromethyl)oxan-4-yl] acetate;1-[6-(2,6-difluorophenyl)-5-fluoro-2-pyridinyl]-2-[4-[(2R)-2-(trifluoromethyl)oxan-2-yl]-3-pyridinyl]ethanone (PubChem CID 161481709) has the molecular formula C50H38F12N4O6 and a molecular weight of 1018.85 g/mol. Its IUPAC name is [(2R,4S)-2-[3-[2-[6-(2,6-difluorophenyl)-5-fluoro-2-pyridinyl]-2-oxoethyl]-4-pyridinyl]-2-(trifluoromethyl)oxan-4-yl] acetate;1-[6-(2,6-difluorophenyl)-5-fluoro-2-pyridinyl]-2-[4-[(2R)-2-(trifluoromethyl)oxan-2-yl]-3-pyridinyl]ethanone.

Molecular Properties

Compound Name[(2R,4S)-2-[3-[2-[6-(2,6-difluorophenyl)-5-fluoro-2-pyridinyl]-2-oxoethyl]-4-pyridinyl]-2-(trifluoromethyl)oxan-4-yl] acetate;1-[6-(2,6-difluorophenyl)-5-fluoro-2-pyridinyl]-2-[4-[(2R)-2-(trifluoromethyl)oxan-2-yl]-3-pyridinyl]ethanone
PubChem CID161481709
Molecular FormulaC50H38F12N4O6
Molecular Weight1018.85 g/mol
Exact Mass1018.26
IUPAC Name[(2R,4S)-2-[3-[2-[6-(2,6-difluorophenyl)-5-fluoro-2-pyridinyl]-2-oxoethyl]-4-pyridinyl]-2-(trifluoromethyl)oxan-4-yl] acetate;1-[6-(2,6-difluorophenyl)-5-fluoro-2-pyridinyl]-2-[4-[(2R)-2-(trifluoromethyl)oxan-2-yl]-3-pyridinyl]ethanone
SMILESCC(=O)O[C@H]1CCO[C@](c2ccncc2CC(=O)c2ccc(F)c(-c3c(F)cccc3F)n2)(C(F)(F)F)C1.O=C(Cc1cnccc1[C@@]1(C(F)(F)F)CCCCO1)c1ccc(F)c(-c2c(F)cccc2F)n1
InChIInChI=1S/C26H20F6N2O4.C24H18F6N2O2/c1-14(35)38-16-8-10-37-25(12-16,26(30,31)32)17-7-9-33-13-15(17)11-22(36)21-6-5-20(29)24(34-21)23-18(27)3-2-4-19(23)28;25-16-4-3-5-17(26)21(16)22-18(27)6-7-19(32-22)20(33)12-14-13-31-10-8-15(14)23(24(28,29)30)9-1-2-11-34-23/h2-7,9,13,16H,8,10-12H2,1H3;3-8,10,13H,1-2,9,11-12H2/t16-,25+;23-/m01/s1
InChIKeyWELGSPKQFPJCPY-FYLDVUMVSA-N
XLogP11.43
TPSA130.46 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001018.85
LogP ≤ 511.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze [(2R,4S)-2-[3-[2-[6-(2,6-difluorophenyl)-5-fluoro-2-pyridinyl]-2-oxoethyl]-4-pyridinyl]-2-(trifluoromethyl)oxan-4-yl] acetate;1-[6-(2,6-difluorophenyl)-5-fluoro-2-pyridinyl]-2-[4-[(2R)-2-(trifluoromethyl)oxan-2-yl]-3-pyridinyl]ethanone with MolForge

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Related Compounds

Diethyl 2,2'-bipyridine-4,4'-dicarboxylate
CID 139049162
Bis(3-fluorophenyl)methyl 1-(2-oxo-2-pyridin-2-ylethyl)-1-azoniabicyclo[2.2.2]octane-3-carboxylate;2,2,2-trifluoroacetate
CID 70673752
Bis(3-fluorophenyl)methyl 1-(2-oxo-2-pyridin-2-ylethyl)-1-azoniabicyclo[2.2.2]octane-3-carboxylate
CID 70673753
Bis(3,5-difluoro-2-pyridin-2-ylphenyl)methyl benzoate
CID 141654330
1-[6-(2,6-difluorophenyl)-5-fluoro-2-pyridinyl]-2-[4-[(2S,3R,4S,5S,6R)-3-fluoro-4,5-dihydroxy-5,6-dimethyloxan-2-yl]-3-pyridinyl]ethanone
CID 147247641
1-[6-(2,6-difluorophenyl)-5-fluoro-2-pyridinyl]-2-[4-[(5R,7R,8S)-7,8-dihydroxy-4-oxaspiro[2.5]octan-5-yl]-3-pyridinyl]ethanone
CID 147570116
1-[6-(2,6-difluorophenyl)-5-fluoro-2-pyridinyl]-2-[4-[(2S,4S,5S,6S)-5-ethyl-4,5-dihydroxy-6-methyloxan-2-yl]-3-pyridinyl]ethanone
CID 148006530
1-[6-(2,6-difluorophenyl)-5-fluoro-2-pyridinyl]-2-[4-[(2R,4R,5S,6R)-5-ethyl-4,5-dihydroxy-6-methyloxan-2-yl]-3-pyridinyl]ethanone
CID 148006531
1-[6-(2,6-difluorophenyl)-5-fluoro-2-pyridinyl]-2-[4-[(2R,4S,5S)-4,5-dihydroxy-6,6-dimethyloxan-2-yl]-3-pyridinyl]ethanone
CID 148496122
1-[6-(2,6-difluorophenyl)-5-fluoro-2-pyridinyl]-2-[4-[(2S,3R,4S,5R,6S)-4,5-dihydroxy-3,6-dimethyloxan-2-yl]-3-pyridinyl]ethanone
CID 148612440
1-[6-(2,6-difluorophenyl)-5-fluoro-2-pyridinyl]-2-[4-[(2R,4R)-4-hydroxy-2-(trifluoromethyl)-3,4-dihydropyran-2-yl]-3-pyridinyl]ethanone
CID 149449262
1-[6-(2,6-difluorophenyl)-5-fluoro-2-pyridinyl]-2-[4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-5,6-dimethyloxan-2-yl]-3-pyridinyl]ethanone
CID 152863787

Frequently Asked Questions

What is the IUPAC name of [(2R,4S)-2-[3-[2-[6-(2,6-difluorophenyl)-5-fluoro-2-pyridinyl]-2-oxoethyl]-4-pyridinyl]-2-(trifluoromethyl)oxan-4-yl] acetate;1-[6-(2,6-difluorophenyl)-5-fluoro-2-pyridinyl]-2-[4-[(2R)-2-(trifluoromethyl)oxan-2-yl]-3-pyridinyl]ethanone?
The IUPAC name of [(2R,4S)-2-[3-[2-[6-(2,6-difluorophenyl)-5-fluoro-2-pyridinyl]-2-oxoethyl]-4-pyridinyl]-2-(trifluoromethyl)oxan-4-yl] acetate;1-[6-(2,6-difluorophenyl)-5-fluoro-2-pyridinyl]-2-[4-[(2R)-2-(trifluoromethyl)oxan-2-yl]-3-pyridinyl]ethanone (CID 161481709) is [(2R,4S)-2-[3-[2-[6-(2,6-difluorophenyl)-5-fluoro-2-pyridinyl]-2-oxoethyl]-4-pyridinyl]-2-(trifluoromethyl)oxan-4-yl] acetate;1-[6-(2,6-difluorophenyl)-5-fluoro-2-pyridinyl]-2-[4-[(2R)-2-(trifluoromethyl)oxan-2-yl]-3-pyridinyl]ethanone.
What is the SMILES notation for [(2R,4S)-2-[3-[2-[6-(2,6-difluorophenyl)-5-fluoro-2-pyridinyl]-2-oxoethyl]-4-pyridinyl]-2-(trifluoromethyl)oxan-4-yl] acetate;1-[6-(2,6-difluorophenyl)-5-fluoro-2-pyridinyl]-2-[4-[(2R)-2-(trifluoromethyl)oxan-2-yl]-3-pyridinyl]ethanone?
The canonical SMILES for [(2R,4S)-2-[3-[2-[6-(2,6-difluorophenyl)-5-fluoro-2-pyridinyl]-2-oxoethyl]-4-pyridinyl]-2-(trifluoromethyl)oxan-4-yl] acetate;1-[6-(2,6-difluorophenyl)-5-fluoro-2-pyridinyl]-2-[4-[(2R)-2-(trifluoromethyl)oxan-2-yl]-3-pyridinyl]ethanone is CC(=O)O[C@H]1CCO[C@](c2ccncc2CC(=O)c2ccc(F)c(-c3c(F)cccc3F)n2)(C(F)(F)F)C1.O=C(Cc1cnccc1[C@@]1(C(F)(F)F)CCCCO1)c1ccc(F)c(-c2c(F)cccc2F)n1.
What is the InChIKey of [(2R,4S)-2-[3-[2-[6-(2,6-difluorophenyl)-5-fluoro-2-pyridinyl]-2-oxoethyl]-4-pyridinyl]-2-(trifluoromethyl)oxan-4-yl] acetate;1-[6-(2,6-difluorophenyl)-5-fluoro-2-pyridinyl]-2-[4-[(2R)-2-(trifluoromethyl)oxan-2-yl]-3-pyridinyl]ethanone?
The InChIKey is WELGSPKQFPJCPY-FYLDVUMVSA-N. The full InChI is InChI=1S/C26H20F6N2O4.C24H18F6N2O2/c1-14(35)38-16-8-10-37-25(12-16,26(30,31)32)17-7-9-33-13-15(17)11-22(36)21-6-5-20(29)24(34-21)23-18(27)3-2-4-19(23)28;25-16-4-3-5-17(26)21(16)22-18(27)6-7-19(32-22)20(33)12-14-13-31-10-8-15(14)23(24(28,29)30)9-1-2-11-34-23/h2-7,9,13,16H,8,10-12H2,1H3;3-8,10,13H,1-2,9,11-12H2/t16-,25+;23-/m01/s1.
What are the key properties of [(2R,4S)-2-[3-[2-[6-(2,6-difluorophenyl)-5-fluoro-2-pyridinyl]-2-oxoethyl]-4-pyridinyl]-2-(trifluoromethyl)oxan-4-yl] acetate;1-[6-(2,6-difluorophenyl)-5-fluoro-2-pyridinyl]-2-[4-[(2R)-2-(trifluoromethyl)oxan-2-yl]-3-pyridinyl]ethanone?
[(2R,4S)-2-[3-[2-[6-(2,6-difluorophenyl)-5-fluoro-2-pyridinyl]-2-oxoethyl]-4-pyridinyl]-2-(trifluoromethyl)oxan-4-yl] acetate;1-[6-(2,6-difluorophenyl)-5-fluoro-2-pyridinyl]-2-[4-[(2R)-2-(trifluoromethyl)oxan-2-yl]-3-pyridinyl]ethanone has a molecular weight of 1018.85 g/mol, XLogP of 11.43, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4S)-2-[3-[2-[6-(2,6-difluorophenyl)-5-fluoro-2-pyridinyl]-2-oxoethyl]-4-pyridinyl]-2-(trifluoromethyl)oxan-4-yl] acetate;1-[6-(2,6-difluorophenyl)-5-fluoro-2-pyridinyl]-2-[4-[(2R)-2-(trifluoromethyl)oxan-2-yl]-3-pyridinyl]ethanone is sourced from PubChem (CID 161481709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).